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Database: PDB
Entry: 5DSY
LinkDB: 5DSY
Original site: 5DSY 
HEADER    TRANSFERASE                             17-SEP-15   5DSY              
TITLE     CRYSTAL STRUCTURE OF CONSTITUTIVELY ACTIVE PARP-2                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: POLY [ADP-RIBOSE] POLYMERASE 2;                            
COMPND   3 CHAIN: A, B, C, D;                                                   
COMPND   4 FRAGMENT: UNP RESIDUES 348-583;                                      
COMPND   5 SYNONYM: HPARP-2,ADP-RIBOSYLTRANSFERASE DIPHTHERIA TOXIN-LIKE 2,     
COMPND   6 ARTD2,NAD(+) ADP-RIBOSYLTRANSFERASE 2,ADPRT-2,POLY[ADP-RIBOSE]       
COMPND   7 SYNTHASE 2,PADPRT-2;                                                 
COMPND   8 EC: 2.4.2.30;                                                        
COMPND   9 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: PARP2, ADPRT2, ADPRTL2;                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    ADP-RIBOSYL TRANSFERASE, PARP, PARP-2, TRANSFERASE                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.A.RICCIO,J.M.PASCAL                                                 
REVDAT   2   20-SEP-17 5DSY    1       JRNL   REMARK                            
REVDAT   1   27-JUL-16 5DSY    0                                                
JRNL        AUTH   J.M.DAWICKI-MCKENNA,M.F.LANGELIER,J.E.DENIZIO,A.A.RICCIO,    
JRNL        AUTH 2 C.D.CAO,K.R.KARCH,M.MCCAULEY,J.D.STEFFEN,B.E.BLACK,          
JRNL        AUTH 3 J.M.PASCAL                                                   
JRNL        TITL   PARP-1 ACTIVATION REQUIRES LOCAL UNFOLDING OF AN             
JRNL        TITL 2 AUTOINHIBITORY DOMAIN.                                       
JRNL        REF    MOL.CELL                      V.  60   755 2015              
JRNL        REFN                   ISSN 1097-2765                               
JRNL        PMID   26626480                                                     
JRNL        DOI    10.1016/J.MOLCEL.2015.10.013                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.8.2_1309                                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.54                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.320                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 70646                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.195                           
REMARK   3   R VALUE            (WORKING SET) : 0.193                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.990                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3524                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 46.5473 -  7.8701    1.00     2713   139  0.1642 0.1979        
REMARK   3     2  7.8701 -  6.2515    1.00     2685   164  0.1840 0.2279        
REMARK   3     3  6.2515 -  5.4627    1.00     2712   136  0.1766 0.2427        
REMARK   3     4  5.4627 -  4.9638    1.00     2709   152  0.1512 0.2231        
REMARK   3     5  4.9638 -  4.6084    1.00     2713   121  0.1313 0.1747        
REMARK   3     6  4.6084 -  4.3369    1.00     2705   169  0.1482 0.2293        
REMARK   3     7  4.3369 -  4.1198    1.00     2706   142  0.1488 0.1705        
REMARK   3     8  4.1198 -  3.9406    1.00     2733   142  0.1686 0.2079        
REMARK   3     9  3.9406 -  3.7890    1.00     2656   146  0.1756 0.2550        
REMARK   3    10  3.7890 -  3.6583    1.00     2744   137  0.1737 0.2002        
REMARK   3    11  3.6583 -  3.5439    1.00     2686   139  0.1864 0.2469        
REMARK   3    12  3.5439 -  3.4427    1.00     2730   127  0.1932 0.3279        
REMARK   3    13  3.4427 -  3.3521    1.00     2723   147  0.2187 0.3045        
REMARK   3    14  3.3521 -  3.2703    1.00     2739   114  0.2219 0.2871        
REMARK   3    15  3.2703 -  3.1960    1.00     2720   148  0.2348 0.3114        
REMARK   3    16  3.1960 -  3.1280    1.00     2718   134  0.2334 0.2719        
REMARK   3    17  3.1280 -  3.0654    1.00     2682   139  0.2313 0.2906        
REMARK   3    18  3.0654 -  3.0076    1.00     2759   152  0.2458 0.2784        
REMARK   3    19  3.0076 -  2.9539    1.00     2706   121  0.2751 0.3149        
REMARK   3    20  2.9539 -  2.9038    1.00     2706   131  0.2842 0.3489        
REMARK   3    21  2.9038 -  2.8570    1.00     2646   189  0.3019 0.3152        
REMARK   3    22  2.8570 -  2.8130    1.00     2704   143  0.3045 0.3975        
REMARK   3    23  2.8130 -  2.7717    1.00     2749   140  0.3046 0.3190        
REMARK   3    24  2.7717 -  2.7326    1.00     2681   154  0.3132 0.3379        
REMARK   3    25  2.7326 -  2.6957    0.77     2097    98  0.3345 0.3733        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.380            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.130           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.010           8248                                  
REMARK   3   ANGLE     :  1.349          11193                                  
REMARK   3   CHIRALITY :  0.055           1204                                  
REMARK   3   PLANARITY :  0.007           1541                                  
REMARK   3   DIHEDRAL  : 13.668           3147                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5DSY COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-SEP-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000213726.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 29-AUG-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5-8.5                            
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 12.3.1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.12                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 70646                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.4                               
REMARK 200  DATA REDUNDANCY                : 12.00                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.68                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.80                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 87.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 11.50                              
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.300                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 3KJD                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 53.28                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.63                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2.55-2.65 M NACL AND 0.1 M TRIS, PH      
REMARK 280  8.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       46.08150            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       60.36950            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       59.95000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       60.36950            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       46.08150            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       59.95000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3, 4                                              
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 4                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A   197                                                      
REMARK 465     GLY A   198                                                      
REMARK 465     SER A   199                                                      
REMARK 465     SER A   200                                                      
REMARK 465     HIS A   201                                                      
REMARK 465     HIS A   202                                                      
REMARK 465     HIS A   203                                                      
REMARK 465     HIS A   204                                                      
REMARK 465     HIS A   205                                                      
REMARK 465     HIS A   206                                                      
REMARK 465     SER A   207                                                      
REMARK 465     SER A   208                                                      
REMARK 465     GLY A   209                                                      
REMARK 465     LEU A   210                                                      
REMARK 465     VAL A   211                                                      
REMARK 465     PRO A   212                                                      
REMARK 465     ARG A   213                                                      
REMARK 465     GLY A   214                                                      
REMARK 465     SER A   215                                                      
REMARK 465     HIS A   216                                                      
REMARK 465     VAL A   329                                                      
REMARK 465     GLN A   330                                                      
REMARK 465     ALA A   331                                                      
REMARK 465     MET A   332                                                      
REMARK 465     GLU A   333                                                      
REMARK 465     GLU A   334                                                      
REMARK 465     LYS A   335                                                      
REMARK 465     THR A   336                                                      
REMARK 465     GLU A   337                                                      
REMARK 465     LEU A   338                                                      
REMARK 465     LEU A   569                                                      
REMARK 465     TRP A   570                                                      
REMARK 465     MET B   197                                                      
REMARK 465     GLY B   198                                                      
REMARK 465     SER B   199                                                      
REMARK 465     SER B   200                                                      
REMARK 465     HIS B   201                                                      
REMARK 465     HIS B   202                                                      
REMARK 465     HIS B   203                                                      
REMARK 465     HIS B   204                                                      
REMARK 465     HIS B   205                                                      
REMARK 465     HIS B   206                                                      
REMARK 465     SER B   207                                                      
REMARK 465     SER B   208                                                      
REMARK 465     GLY B   209                                                      
REMARK 465     LEU B   210                                                      
REMARK 465     VAL B   211                                                      
REMARK 465     PRO B   212                                                      
REMARK 465     ARG B   213                                                      
REMARK 465     GLY B   214                                                      
REMARK 465     SER B   215                                                      
REMARK 465     HIS B   216                                                      
REMARK 465     VAL B   329                                                      
REMARK 465     GLN B   330                                                      
REMARK 465     ALA B   331                                                      
REMARK 465     MET B   332                                                      
REMARK 465     GLU B   333                                                      
REMARK 465     GLU B   334                                                      
REMARK 465     LYS B   335                                                      
REMARK 465     THR B   336                                                      
REMARK 465     GLU B   337                                                      
REMARK 465     MET C   197                                                      
REMARK 465     GLY C   198                                                      
REMARK 465     SER C   199                                                      
REMARK 465     SER C   200                                                      
REMARK 465     HIS C   201                                                      
REMARK 465     HIS C   202                                                      
REMARK 465     HIS C   203                                                      
REMARK 465     HIS C   204                                                      
REMARK 465     HIS C   205                                                      
REMARK 465     HIS C   206                                                      
REMARK 465     SER C   207                                                      
REMARK 465     SER C   208                                                      
REMARK 465     GLY C   209                                                      
REMARK 465     LEU C   210                                                      
REMARK 465     VAL C   211                                                      
REMARK 465     PRO C   212                                                      
REMARK 465     ARG C   213                                                      
REMARK 465     GLY C   214                                                      
REMARK 465     SER C   215                                                      
REMARK 465     HIS C   216                                                      
REMARK 465     VAL C   329                                                      
REMARK 465     GLN C   330                                                      
REMARK 465     ALA C   331                                                      
REMARK 465     MET C   332                                                      
REMARK 465     GLU C   333                                                      
REMARK 465     GLU C   334                                                      
REMARK 465     LYS C   335                                                      
REMARK 465     THR C   336                                                      
REMARK 465     GLU C   337                                                      
REMARK 465     LEU C   338                                                      
REMARK 465     LEU C   569                                                      
REMARK 465     TRP C   570                                                      
REMARK 465     MET D   197                                                      
REMARK 465     GLY D   198                                                      
REMARK 465     SER D   199                                                      
REMARK 465     SER D   200                                                      
REMARK 465     HIS D   201                                                      
REMARK 465     HIS D   202                                                      
REMARK 465     HIS D   203                                                      
REMARK 465     HIS D   204                                                      
REMARK 465     HIS D   205                                                      
REMARK 465     HIS D   206                                                      
REMARK 465     SER D   207                                                      
REMARK 465     SER D   208                                                      
REMARK 465     GLY D   209                                                      
REMARK 465     LEU D   210                                                      
REMARK 465     VAL D   211                                                      
REMARK 465     PRO D   212                                                      
REMARK 465     ARG D   213                                                      
REMARK 465     GLY D   214                                                      
REMARK 465     SER D   215                                                      
REMARK 465     HIS D   216                                                      
REMARK 465     VAL D   329                                                      
REMARK 465     GLN D   330                                                      
REMARK 465     ALA D   331                                                      
REMARK 465     MET D   332                                                      
REMARK 465     GLU D   333                                                      
REMARK 465     GLU D   334                                                      
REMARK 465     LYS D   335                                                      
REMARK 465     THR D   336                                                      
REMARK 465     GLU D   337                                                      
REMARK 465     LEU D   338                                                      
REMARK 465     GLN D   339                                                      
REMARK 465     LEU D   569                                                      
REMARK 465     TRP D   570                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLN A 568    CG   CD   OE1  NE2                                  
REMARK 470     GLN B 568    CG   CD   OE1  NE2                                  
REMARK 470     TRP B 570    CG   CD1  CD2  NE1  CE2  CE3  CZ2                   
REMARK 470     TRP B 570    CZ3  CH2                                            
REMARK 470     GLU C 218    CG   CD   OE1  OE2                                  
REMARK 470     GLN D 568    CG   CD   OE1  NE2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    PRO C 434   C   -  N   -  CA  ANGL. DEV. =  10.8 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    HIS A 381       52.36   -106.30                                   
REMARK 500    ASN A 489      105.99   -160.70                                   
REMARK 500    ASP A 537      -67.35   -106.36                                   
REMARK 500    ARG A 557      -42.65   -134.15                                   
REMARK 500    HIS B 361       -4.72    -58.66                                   
REMARK 500    HIS B 381       55.44   -106.95                                   
REMARK 500    ASN B 489      102.32   -161.53                                   
REMARK 500    ASP B 537      -67.59   -109.01                                   
REMARK 500    ARG B 557      -43.03   -132.00                                   
REMARK 500    CYS C 233      -53.55   -121.83                                   
REMARK 500    HIS C 361       -6.16    -58.59                                   
REMARK 500    HIS C 381       53.65   -107.82                                   
REMARK 500    PHE C 444       38.21   -140.33                                   
REMARK 500    ASN C 489      106.59   -165.28                                   
REMARK 500    ARG C 557      -44.14   -133.41                                   
REMARK 500    CYS D 233      -94.03   -117.05                                   
REMARK 500    HIS D 361       -4.79    -57.23                                   
REMARK 500    HIS D 381       57.90   -104.83                                   
REMARK 500    ASP D 537      -60.39   -106.51                                   
REMARK 500    ARG D 557      -43.83   -130.40                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue UHB A 1001                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue UHB B 1001                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue UHB C 1001                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue UHB D 1001                
DBREF  5DSY A  335   570  UNP    Q9UGN5   PARP2_HUMAN    348    583             
DBREF  5DSY B  335   570  UNP    Q9UGN5   PARP2_HUMAN    348    583             
DBREF  5DSY C  335   570  UNP    Q9UGN5   PARP2_HUMAN    348    583             
DBREF  5DSY D  335   570  UNP    Q9UGN5   PARP2_HUMAN    348    583             
SEQADV 5DSY MET A  197  UNP  Q9UGN5              INITIATING METHIONINE          
SEQADV 5DSY GLY A  198  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER A  199  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER A  200  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS A  201  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS A  202  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS A  203  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS A  204  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS A  205  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS A  206  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER A  207  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER A  208  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLY A  209  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU A  210  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL A  211  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY PRO A  212  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ARG A  213  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLY A  214  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER A  215  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS A  216  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY PRO A  217  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU A  218  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER A  219  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN A  220  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU A  221  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ASP A  222  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU A  223  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ARG A  224  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL A  225  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN A  226  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU A  227  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU A  228  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ILE A  229  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LYS A  230  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU A  231  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ILE A  232  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY CYS A  233  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ASN A  234  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL A  329  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN A  330  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ALA A  331  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY MET A  332  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU A  333  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU A  334  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY MET B  197  UNP  Q9UGN5              INITIATING METHIONINE          
SEQADV 5DSY GLY B  198  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER B  199  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER B  200  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS B  201  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS B  202  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS B  203  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS B  204  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS B  205  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS B  206  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER B  207  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER B  208  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLY B  209  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU B  210  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL B  211  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY PRO B  212  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ARG B  213  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLY B  214  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER B  215  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS B  216  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY PRO B  217  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU B  218  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER B  219  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN B  220  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU B  221  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ASP B  222  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU B  223  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ARG B  224  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL B  225  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN B  226  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU B  227  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU B  228  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ILE B  229  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LYS B  230  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU B  231  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ILE B  232  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY CYS B  233  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ASN B  234  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL B  329  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN B  330  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ALA B  331  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY MET B  332  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU B  333  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU B  334  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY MET C  197  UNP  Q9UGN5              INITIATING METHIONINE          
SEQADV 5DSY GLY C  198  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER C  199  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER C  200  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS C  201  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS C  202  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS C  203  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS C  204  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS C  205  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS C  206  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER C  207  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER C  208  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLY C  209  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU C  210  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL C  211  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY PRO C  212  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ARG C  213  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLY C  214  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER C  215  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS C  216  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY PRO C  217  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU C  218  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER C  219  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN C  220  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU C  221  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ASP C  222  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU C  223  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ARG C  224  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL C  225  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN C  226  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU C  227  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU C  228  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ILE C  229  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LYS C  230  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU C  231  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ILE C  232  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY CYS C  233  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ASN C  234  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL C  329  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN C  330  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ALA C  331  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY MET C  332  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU C  333  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU C  334  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY MET D  197  UNP  Q9UGN5              INITIATING METHIONINE          
SEQADV 5DSY GLY D  198  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER D  199  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER D  200  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS D  201  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS D  202  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS D  203  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS D  204  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS D  205  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS D  206  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER D  207  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER D  208  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLY D  209  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU D  210  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL D  211  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY PRO D  212  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ARG D  213  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLY D  214  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER D  215  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY HIS D  216  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY PRO D  217  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU D  218  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY SER D  219  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN D  220  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU D  221  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ASP D  222  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU D  223  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ARG D  224  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL D  225  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN D  226  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU D  227  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU D  228  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ILE D  229  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LYS D  230  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY LEU D  231  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ILE D  232  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY CYS D  233  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ASN D  234  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY VAL D  329  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLN D  330  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY ALA D  331  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY MET D  332  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU D  333  UNP  Q9UGN5              EXPRESSION TAG                 
SEQADV 5DSY GLU D  334  UNP  Q9UGN5              EXPRESSION TAG                 
SEQRES   1 A  280  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  280  LEU VAL PRO ARG GLY SER HIS PRO GLU SER GLN LEU ASP          
SEQRES   3 A  280  LEU ARG VAL GLN GLU LEU ILE LYS LEU ILE CYS ASN VAL          
SEQRES   4 A  280  GLN ALA MET GLU GLU LYS THR GLU LEU GLN SER PRO GLU          
SEQRES   5 A  280  HIS PRO LEU ASP GLN HIS TYR ARG ASN LEU HIS CYS ALA          
SEQRES   6 A  280  LEU ARG PRO LEU ASP HIS GLU SER TYR GLU PHE LYS VAL          
SEQRES   7 A  280  ILE SER GLN TYR LEU GLN SER THR HIS ALA PRO THR HIS          
SEQRES   8 A  280  SER ASP TYR THR MET THR LEU LEU ASP LEU PHE GLU VAL          
SEQRES   9 A  280  GLU LYS ASP GLY GLU LYS GLU ALA PHE ARG GLU ASP LEU          
SEQRES  10 A  280  HIS ASN ARG MET LEU LEU TRP HIS GLY SER ARG MET SER          
SEQRES  11 A  280  ASN TRP VAL GLY ILE LEU SER HIS GLY LEU ARG ILE ALA          
SEQRES  12 A  280  PRO PRO GLU ALA PRO ILE THR GLY TYR MET PHE GLY LYS          
SEQRES  13 A  280  GLY ILE TYR PHE ALA ASP MET SER SER LYS SER ALA ASN          
SEQRES  14 A  280  TYR CYS PHE ALA SER ARG LEU LYS ASN THR GLY LEU LEU          
SEQRES  15 A  280  LEU LEU SER GLU VAL ALA LEU GLY GLN CYS ASN GLU LEU          
SEQRES  16 A  280  LEU GLU ALA ASN PRO LYS ALA GLU GLY LEU LEU GLN GLY          
SEQRES  17 A  280  LYS HIS SER THR LYS GLY LEU GLY LYS MET ALA PRO SER          
SEQRES  18 A  280  SER ALA HIS PHE VAL THR LEU ASN GLY SER THR VAL PRO          
SEQRES  19 A  280  LEU GLY PRO ALA SER ASP THR GLY ILE LEU ASN PRO ASP          
SEQRES  20 A  280  GLY TYR THR LEU ASN TYR ASN GLU TYR ILE VAL TYR ASN          
SEQRES  21 A  280  PRO ASN GLN VAL ARG MET ARG TYR LEU LEU LYS VAL GLN          
SEQRES  22 A  280  PHE ASN PHE LEU GLN LEU TRP                                  
SEQRES   1 B  280  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 B  280  LEU VAL PRO ARG GLY SER HIS PRO GLU SER GLN LEU ASP          
SEQRES   3 B  280  LEU ARG VAL GLN GLU LEU ILE LYS LEU ILE CYS ASN VAL          
SEQRES   4 B  280  GLN ALA MET GLU GLU LYS THR GLU LEU GLN SER PRO GLU          
SEQRES   5 B  280  HIS PRO LEU ASP GLN HIS TYR ARG ASN LEU HIS CYS ALA          
SEQRES   6 B  280  LEU ARG PRO LEU ASP HIS GLU SER TYR GLU PHE LYS VAL          
SEQRES   7 B  280  ILE SER GLN TYR LEU GLN SER THR HIS ALA PRO THR HIS          
SEQRES   8 B  280  SER ASP TYR THR MET THR LEU LEU ASP LEU PHE GLU VAL          
SEQRES   9 B  280  GLU LYS ASP GLY GLU LYS GLU ALA PHE ARG GLU ASP LEU          
SEQRES  10 B  280  HIS ASN ARG MET LEU LEU TRP HIS GLY SER ARG MET SER          
SEQRES  11 B  280  ASN TRP VAL GLY ILE LEU SER HIS GLY LEU ARG ILE ALA          
SEQRES  12 B  280  PRO PRO GLU ALA PRO ILE THR GLY TYR MET PHE GLY LYS          
SEQRES  13 B  280  GLY ILE TYR PHE ALA ASP MET SER SER LYS SER ALA ASN          
SEQRES  14 B  280  TYR CYS PHE ALA SER ARG LEU LYS ASN THR GLY LEU LEU          
SEQRES  15 B  280  LEU LEU SER GLU VAL ALA LEU GLY GLN CYS ASN GLU LEU          
SEQRES  16 B  280  LEU GLU ALA ASN PRO LYS ALA GLU GLY LEU LEU GLN GLY          
SEQRES  17 B  280  LYS HIS SER THR LYS GLY LEU GLY LYS MET ALA PRO SER          
SEQRES  18 B  280  SER ALA HIS PHE VAL THR LEU ASN GLY SER THR VAL PRO          
SEQRES  19 B  280  LEU GLY PRO ALA SER ASP THR GLY ILE LEU ASN PRO ASP          
SEQRES  20 B  280  GLY TYR THR LEU ASN TYR ASN GLU TYR ILE VAL TYR ASN          
SEQRES  21 B  280  PRO ASN GLN VAL ARG MET ARG TYR LEU LEU LYS VAL GLN          
SEQRES  22 B  280  PHE ASN PHE LEU GLN LEU TRP                                  
SEQRES   1 C  280  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 C  280  LEU VAL PRO ARG GLY SER HIS PRO GLU SER GLN LEU ASP          
SEQRES   3 C  280  LEU ARG VAL GLN GLU LEU ILE LYS LEU ILE CYS ASN VAL          
SEQRES   4 C  280  GLN ALA MET GLU GLU LYS THR GLU LEU GLN SER PRO GLU          
SEQRES   5 C  280  HIS PRO LEU ASP GLN HIS TYR ARG ASN LEU HIS CYS ALA          
SEQRES   6 C  280  LEU ARG PRO LEU ASP HIS GLU SER TYR GLU PHE LYS VAL          
SEQRES   7 C  280  ILE SER GLN TYR LEU GLN SER THR HIS ALA PRO THR HIS          
SEQRES   8 C  280  SER ASP TYR THR MET THR LEU LEU ASP LEU PHE GLU VAL          
SEQRES   9 C  280  GLU LYS ASP GLY GLU LYS GLU ALA PHE ARG GLU ASP LEU          
SEQRES  10 C  280  HIS ASN ARG MET LEU LEU TRP HIS GLY SER ARG MET SER          
SEQRES  11 C  280  ASN TRP VAL GLY ILE LEU SER HIS GLY LEU ARG ILE ALA          
SEQRES  12 C  280  PRO PRO GLU ALA PRO ILE THR GLY TYR MET PHE GLY LYS          
SEQRES  13 C  280  GLY ILE TYR PHE ALA ASP MET SER SER LYS SER ALA ASN          
SEQRES  14 C  280  TYR CYS PHE ALA SER ARG LEU LYS ASN THR GLY LEU LEU          
SEQRES  15 C  280  LEU LEU SER GLU VAL ALA LEU GLY GLN CYS ASN GLU LEU          
SEQRES  16 C  280  LEU GLU ALA ASN PRO LYS ALA GLU GLY LEU LEU GLN GLY          
SEQRES  17 C  280  LYS HIS SER THR LYS GLY LEU GLY LYS MET ALA PRO SER          
SEQRES  18 C  280  SER ALA HIS PHE VAL THR LEU ASN GLY SER THR VAL PRO          
SEQRES  19 C  280  LEU GLY PRO ALA SER ASP THR GLY ILE LEU ASN PRO ASP          
SEQRES  20 C  280  GLY TYR THR LEU ASN TYR ASN GLU TYR ILE VAL TYR ASN          
SEQRES  21 C  280  PRO ASN GLN VAL ARG MET ARG TYR LEU LEU LYS VAL GLN          
SEQRES  22 C  280  PHE ASN PHE LEU GLN LEU TRP                                  
SEQRES   1 D  280  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 D  280  LEU VAL PRO ARG GLY SER HIS PRO GLU SER GLN LEU ASP          
SEQRES   3 D  280  LEU ARG VAL GLN GLU LEU ILE LYS LEU ILE CYS ASN VAL          
SEQRES   4 D  280  GLN ALA MET GLU GLU LYS THR GLU LEU GLN SER PRO GLU          
SEQRES   5 D  280  HIS PRO LEU ASP GLN HIS TYR ARG ASN LEU HIS CYS ALA          
SEQRES   6 D  280  LEU ARG PRO LEU ASP HIS GLU SER TYR GLU PHE LYS VAL          
SEQRES   7 D  280  ILE SER GLN TYR LEU GLN SER THR HIS ALA PRO THR HIS          
SEQRES   8 D  280  SER ASP TYR THR MET THR LEU LEU ASP LEU PHE GLU VAL          
SEQRES   9 D  280  GLU LYS ASP GLY GLU LYS GLU ALA PHE ARG GLU ASP LEU          
SEQRES  10 D  280  HIS ASN ARG MET LEU LEU TRP HIS GLY SER ARG MET SER          
SEQRES  11 D  280  ASN TRP VAL GLY ILE LEU SER HIS GLY LEU ARG ILE ALA          
SEQRES  12 D  280  PRO PRO GLU ALA PRO ILE THR GLY TYR MET PHE GLY LYS          
SEQRES  13 D  280  GLY ILE TYR PHE ALA ASP MET SER SER LYS SER ALA ASN          
SEQRES  14 D  280  TYR CYS PHE ALA SER ARG LEU LYS ASN THR GLY LEU LEU          
SEQRES  15 D  280  LEU LEU SER GLU VAL ALA LEU GLY GLN CYS ASN GLU LEU          
SEQRES  16 D  280  LEU GLU ALA ASN PRO LYS ALA GLU GLY LEU LEU GLN GLY          
SEQRES  17 D  280  LYS HIS SER THR LYS GLY LEU GLY LYS MET ALA PRO SER          
SEQRES  18 D  280  SER ALA HIS PHE VAL THR LEU ASN GLY SER THR VAL PRO          
SEQRES  19 D  280  LEU GLY PRO ALA SER ASP THR GLY ILE LEU ASN PRO ASP          
SEQRES  20 D  280  GLY TYR THR LEU ASN TYR ASN GLU TYR ILE VAL TYR ASN          
SEQRES  21 D  280  PRO ASN GLN VAL ARG MET ARG TYR LEU LEU LYS VAL GLN          
SEQRES  22 D  280  PHE ASN PHE LEU GLN LEU TRP                                  
HET    UHB  A1001      39                                                       
HET    UHB  B1001      39                                                       
HET    UHB  C1001      39                                                       
HET    UHB  D1001      39                                                       
HETNAM     UHB 2-[4-[(2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-                   
HETNAM   2 UHB  BIS(OXIDANYL)OXOLAN-2-YL]CARBONYLPIPERAZIN-1-YL]-N-(1-          
HETNAM   3 UHB  OXIDANYLIDENE-2,3-DIHYDROISOINDOL-4-YL)ETHANAMIDE               
FORMUL   5  UHB    4(C24 H27 N9 O6)                                             
FORMUL   9  HOH   *51(H2 O)                                                     
HELIX    1 AA1 ASP A  222  CYS A  233  1                                  12    
HELIX    2 AA2 HIS A  343  ASN A  351  1                                   9    
HELIX    3 AA3 SER A  363  THR A  376  1                                  14    
HELIX    4 AA4 GLY A  398  PHE A  403  1                                   6    
HELIX    5 AA5 ARG A  418  SER A  420  5                                   3    
HELIX    6 AA6 ASN A  421  GLY A  429  1                                   9    
HELIX    7 AA7 MET A  453  ASN A  459  1                                   7    
HELIX    8 AA8 GLU A  493  GLN A  497  5                                   5    
HELIX    9 AA9 SER A  512  PHE A  515  5                                   4    
HELIX   10 AB1 ASN A  550  ASN A  552  5                                   3    
HELIX   11 AB2 ASP B  222  CYS B  233  1                                  12    
HELIX   12 AB3 HIS B  343  ASN B  351  1                                   9    
HELIX   13 AB4 SER B  363  THR B  376  1                                  14    
HELIX   14 AB5 GLY B  398  PHE B  403  1                                   6    
HELIX   15 AB6 ARG B  418  SER B  420  5                                   3    
HELIX   16 AB7 ASN B  421  GLY B  429  1                                   9    
HELIX   17 AB8 MET B  453  ASN B  459  1                                   7    
HELIX   18 AB9 TYR B  460  PHE B  462  5                                   3    
HELIX   19 AC1 GLU B  493  GLN B  497  5                                   5    
HELIX   20 AC2 SER B  512  PHE B  515  5                                   4    
HELIX   21 AC3 ASN B  550  ASN B  552  5                                   3    
HELIX   22 AC4 ASP C  222  ASN C  234  1                                  13    
HELIX   23 AC5 HIS C  343  ASN C  351  1                                   9    
HELIX   24 AC6 SER C  363  THR C  376  1                                  14    
HELIX   25 AC7 GLY C  398  PHE C  403  1                                   6    
HELIX   26 AC8 ARG C  418  SER C  420  5                                   3    
HELIX   27 AC9 ASN C  421  GLY C  429  1                                   9    
HELIX   28 AD1 MET C  453  ASN C  459  1                                   7    
HELIX   29 AD2 TYR C  460  PHE C  462  5                                   3    
HELIX   30 AD3 ASN C  489  GLN C  497  5                                   9    
HELIX   31 AD4 SER C  512  PHE C  515  5                                   4    
HELIX   32 AD5 ASN C  550  ASN C  552  5                                   3    
HELIX   33 AD6 ASP D  222  CYS D  233  1                                  12    
HELIX   34 AD7 HIS D  343  ASN D  351  1                                   9    
HELIX   35 AD8 SER D  363  THR D  376  1                                  14    
HELIX   36 AD9 GLY D  398  PHE D  403  1                                   6    
HELIX   37 AE1 ARG D  418  SER D  420  5                                   3    
HELIX   38 AE2 ASN D  421  GLY D  429  1                                   9    
HELIX   39 AE3 MET D  453  ASN D  459  1                                   7    
HELIX   40 AE4 TYR D  460  PHE D  462  5                                   3    
HELIX   41 AE5 GLU D  493  GLN D  497  5                                   5    
HELIX   42 AE6 SER D  511  PHE D  515  5                                   5    
HELIX   43 AE7 ASN D  550  ASN D  552  5                                   3    
SHEET    1 AA1 5 CYS A 354  PRO A 358  0                                        
SHEET    2 AA1 5 TYR A 384  LYS A 396 -1  O  GLU A 393   N  ARG A 357           
SHEET    3 AA1 5 VAL A 554  PHE A 566 -1  O  ARG A 557   N  VAL A 394           
SHEET    4 AA1 5 THR A 469  ALA A 478 -1  N  LEU A 472   O  LEU A 560           
SHEET    5 AA1 5 ARG A 410  GLY A 416 -1  N  MET A 411   O  VAL A 477           
SHEET    1 AA2 4 ILE A 448  PHE A 450  0                                        
SHEET    2 AA2 4 GLU A 545  VAL A 548 -1  O  VAL A 548   N  ILE A 448           
SHEET    3 AA2 4 SER A 501  GLY A 504 -1  N  THR A 502   O  ILE A 547           
SHEET    4 AA2 4 CYS A 482  LEU A 485  1  N  ASN A 483   O  LYS A 503           
SHEET    1 AA3 3 ALA A 528  ASP A 530  0                                        
SHEET    2 AA3 3 GLY A 506  PRO A 510 -1  N  ALA A 509   O  SER A 529           
SHEET    3 AA3 3 LEU A 541  TYR A 543  1  O  LEU A 541   N  LYS A 507           
SHEET    1 AA4 2 VAL A 516  LEU A 518  0                                        
SHEET    2 AA4 2 SER A 521  VAL A 523 -1  O  VAL A 523   N  VAL A 516           
SHEET    1 AA5 5 CYS B 354  PRO B 358  0                                        
SHEET    2 AA5 5 TYR B 384  LYS B 396 -1  O  GLU B 393   N  ARG B 357           
SHEET    3 AA5 5 VAL B 554  PHE B 566 -1  O  GLN B 563   N  THR B 387           
SHEET    4 AA5 5 THR B 469  ALA B 478 -1  N  LEU B 472   O  LEU B 560           
SHEET    5 AA5 5 ARG B 410  GLY B 416 -1  N  HIS B 415   O  LEU B 473           
SHEET    1 AA6 4 ILE B 448  PHE B 450  0                                        
SHEET    2 AA6 4 GLU B 545  VAL B 548 -1  O  TYR B 546   N  PHE B 450           
SHEET    3 AA6 4 SER B 501  GLY B 504 -1  N  GLY B 504   O  GLU B 545           
SHEET    4 AA6 4 CYS B 482  LEU B 485  1  N  ASN B 483   O  SER B 501           
SHEET    1 AA7 2 MET B 508  PRO B 510  0                                        
SHEET    2 AA7 2 ALA B 528  ASP B 530 -1  O  SER B 529   N  ALA B 509           
SHEET    1 AA8 2 VAL B 516  LEU B 518  0                                        
SHEET    2 AA8 2 SER B 521  VAL B 523 -1  O  VAL B 523   N  VAL B 516           
SHEET    1 AA9 5 CYS C 354  PRO C 358  0                                        
SHEET    2 AA9 5 TYR C 384  LYS C 396 -1  O  GLU C 393   N  ARG C 357           
SHEET    3 AA9 5 VAL C 554  PHE C 566 -1  O  LYS C 561   N  ASP C 390           
SHEET    4 AA9 5 THR C 469  ALA C 478 -1  N  GLY C 470   O  VAL C 562           
SHEET    5 AA9 5 ARG C 410  GLY C 416 -1  N  MET C 411   O  VAL C 477           
SHEET    1 AB1 4 ILE C 448  PHE C 450  0                                        
SHEET    2 AB1 4 GLU C 545  VAL C 548 -1  O  VAL C 548   N  ILE C 448           
SHEET    3 AB1 4 SER C 501  GLY C 504 -1  N  THR C 502   O  ILE C 547           
SHEET    4 AB1 4 CYS C 482  LEU C 485  1  N  ASN C 483   O  SER C 501           
SHEET    1 AB2 3 ALA C 528  ASP C 530  0                                        
SHEET    2 AB2 3 GLY C 506  PRO C 510 -1  N  ALA C 509   O  SER C 529           
SHEET    3 AB2 3 LEU C 541  TYR C 543  1  O  LEU C 541   N  LYS C 507           
SHEET    1 AB3 2 VAL C 516  LEU C 518  0                                        
SHEET    2 AB3 2 SER C 521  VAL C 523 -1  O  VAL C 523   N  VAL C 516           
SHEET    1 AB4 5 CYS D 354  LEU D 359  0                                        
SHEET    2 AB4 5 TYR D 384  LYS D 396 -1  O  GLU D 393   N  ARG D 357           
SHEET    3 AB4 5 VAL D 554  PHE D 566 -1  O  ARG D 557   N  VAL D 394           
SHEET    4 AB4 5 THR D 469  ALA D 478 -1  N  LEU D 472   O  LEU D 560           
SHEET    5 AB4 5 ARG D 410  GLY D 416 -1  N  MET D 411   O  VAL D 477           
SHEET    1 AB5 4 ILE D 448  ALA D 451  0                                        
SHEET    2 AB5 4 GLU D 545  VAL D 548 -1  O  VAL D 548   N  ILE D 448           
SHEET    3 AB5 4 SER D 501  GLY D 504 -1  N  GLY D 504   O  GLU D 545           
SHEET    4 AB5 4 CYS D 482  LEU D 485  1  N  ASN D 483   O  SER D 501           
SHEET    1 AB6 3 SER D 529  ASP D 530  0                                        
SHEET    2 AB6 3 GLY D 506  ALA D 509 -1  N  ALA D 509   O  SER D 529           
SHEET    3 AB6 3 LEU D 541  TYR D 543  1  O  LEU D 541   N  LYS D 507           
SHEET    1 AB7 2 VAL D 516  LEU D 518  0                                        
SHEET    2 AB7 2 SER D 521  VAL D 523 -1  O  VAL D 523   N  VAL D 516           
CISPEP   1 GLY A  526    PRO A  527          0         6.70                     
CISPEP   2 GLY B  526    PRO B  527          0         6.28                     
CISPEP   3 GLY C  526    PRO C  527          0         4.86                     
CISPEP   4 GLY D  526    PRO D  527          0         7.40                     
SITE     1 AC1 15 TRP A 414  HIS A 415  GLY A 416  SER A 417                    
SITE     2 AC1 15 ASN A 421  GLY A 424  ILE A 425  GLY A 429                    
SITE     3 AC1 15 ARG A 431  ALA A 433  TYR A 449  SER A 457                    
SITE     4 AC1 15 TYR A 460  GLU A 545  HOH A1112                               
SITE     1 AC2 15 TRP B 414  HIS B 415  GLY B 416  SER B 417                    
SITE     2 AC2 15 GLY B 424  ILE B 425  GLY B 429  LEU B 430                    
SITE     3 AC2 15 ARG B 431  ALA B 433  PRO B 434  TYR B 449                    
SITE     4 AC2 15 SER B 457  TYR B 460  GLU B 545                               
SITE     1 AC3 16 LEU A 466  HIS C 415  GLY C 416  SER C 417                    
SITE     2 AC3 16 ASN C 421  GLY C 424  ILE C 425  GLY C 429                    
SITE     3 AC3 16 ARG C 431  ALA C 433  TYR C 449  SER C 457                    
SITE     4 AC3 16 TYR C 460  GLU C 545  HOH C1106  HOH C1114                    
SITE     1 AC4 14 LEU B 466  HIS D 415  GLY D 416  SER D 417                    
SITE     2 AC4 14 ASN D 421  GLY D 424  ILE D 425  GLY D 429                    
SITE     3 AC4 14 ARG D 431  PRO D 434  TYR D 442  TYR D 449                    
SITE     4 AC4 14 SER D 457  TYR D 460                                          
CRYST1   92.163  119.900  120.739  90.00  90.00  90.00 P 21 21 21   16          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.010850  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.008340  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008282        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system