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Database: PDB
Entry: 4UBH
LinkDB: 4UBH
Original site: 4UBH 
HEADER    OXIDOREDUCTASE                          13-AUG-14   4UBH              
TITLE     RESTING STATE OF RAT CYSTEINE DIOXYGENASE Y157F VARIANT               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYSTEINE DIOXYGENASE TYPE 1;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CYSTEINE DIOXYGENASE TYPE I,CDO-I;                          
COMPND   5 EC: 1.13.11.20;                                                      
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: RAT;                                                
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 GENE: CDO1;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS;                            
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PPR-IBA1/RATCDO/Y157FVARIANT              
KEYWDS    CYSTEINE DIOXYGENASE, NON-HEME MONO-IRON, CUPIN, TYROSINE TO          
KEYWDS   2 PHENYLALANINE SUBSTITUTION, OXIDOREDUCTASE                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.P.TCHESNOKOV,M.FELLNER,G.N.L.JAMESON,S.M.WILBANKS                   
REVDAT   2   22-NOV-17 4UBH    1       SOURCE REMARK                            
REVDAT   1   11-FEB-15 4UBH    0                                                
JRNL        AUTH   E.P.TCHESNOKOV,M.FELLNER,G.N.L.JAMESON,S.M.WILBANKS          
JRNL        TITL   CRYSTAL STRUCTURE OF CYSTEINE DIOXYGENASE MUTANT             
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.81 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.9_1692)                     
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) : 1.81                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 25.84                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.900                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 35952                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.192                           
REMARK   3   R VALUE            (WORKING SET) : 0.190                           
REMARK   3   FREE R VALUE                     : 0.233                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.030                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1807                            
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 25.8471 -  4.2501    1.00     2653   118  0.1490 0.1909        
REMARK   3     2  4.2501 -  3.3758    1.00     2638   124  0.1435 0.1817        
REMARK   3     3  3.3758 -  2.9498    1.00     2638   131  0.1588 0.1885        
REMARK   3     4  2.9498 -  2.6804    1.00     2626   144  0.1709 0.2140        
REMARK   3     5  2.6804 -  2.4884    1.00     2574   177  0.1915 0.2413        
REMARK   3     6  2.4884 -  2.3418    1.00     2618   154  0.1880 0.2275        
REMARK   3     7  2.3418 -  2.2246    1.00     2625   127  0.2293 0.2924        
REMARK   3     8  2.2246 -  2.1278    1.00     2634   150  0.2027 0.2326        
REMARK   3     9  2.1278 -  2.0459    1.00     2625   131  0.2091 0.2406        
REMARK   3    10  2.0459 -  1.9754    1.00     2652   145  0.2243 0.2526        
REMARK   3    11  1.9754 -  1.9136    1.00     2605   161  0.2833 0.3286        
REMARK   3    12  1.9136 -  1.8589    1.00     2616   124  0.3008 0.3387        
REMARK   3    13  1.8589 -  1.8100    1.00     2641   121  0.3056 0.3637        
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)     : 0.250            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.930           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 15.20                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 20.01                          
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           1568                                  
REMARK   3   ANGLE     :  0.980           2118                                  
REMARK   3   CHIRALITY :  0.041            227                                  
REMARK   3   PLANARITY :  0.004            276                                  
REMARK   3   DIHEDRAL  : 13.156            576                                  
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 4UBH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-AUG-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000203144.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-MAY-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 6.3                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : AUSTRALIAN SYNCHROTRON             
REMARK 200  BEAMLINE                       : MX1                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.953700                           
REMARK 200  MONOCHROMATOR                  : SILICON DOUBLE CRYSTAL             
REMARK 200  OPTICS                         : DOUBLE SI WITH SAGITTALY BENT      
REMARK 200                                   SECOND CRYSTAL                     
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 210R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.3.6                      
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 35952                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.810                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 25.840                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 55.60                              
REMARK 200  R MERGE                    (I) : 0.46400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.81                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.85                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 56.80                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.35920                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.800                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER 2.5.6                                          
REMARK 200 STARTING MODEL: 4KWJ                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.45                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.10                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: HANGING DROPS OF 2.5 MICROL OF           
REMARK 280  APPROXIMATELY 24 MG/ML Y157F-CDO (20MM TRIS-CL PH 8.0) AND 2.5      
REMARK 280  MICROL RESERVOIR BUFFER CONTAINING SEEDS FROM WT-CDO WERE           
REMARK 280  ALLOWED TO EQUILIBRATE ABOVE THE RESERVOIR BUFFER (26% (W/V)        
REMARK 280  POLYETHYLENE GLYCOL 4000, 200 MM AMMONIUM ACETATE, 100 MM SODIUM    
REMARK 280  CITRATE)., PH 6.3, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE       
REMARK 280  291K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       60.99500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       28.89500            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       28.89500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       91.49250            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       28.89500            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       28.89500            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       30.49750            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       28.89500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       28.89500            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       91.49250            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       28.89500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       28.89500            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       30.49750            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       60.99500            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
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 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 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     1                                                      
REMARK 465     GLU A     2                                                      
REMARK 465     ARG A     3                                                      
REMARK 465     PHE A   191                                                      
REMARK 465     THR A   192                                                      
REMARK 465     THR A   193                                                      
REMARK 465     SER A   194                                                      
REMARK 465     GLY A   195                                                      
REMARK 465     SER A   196                                                      
REMARK 465     LEU A   197                                                      
REMARK 465     GLU A   198                                                      
REMARK 465     ASN A   199                                                      
REMARK 465     ASN A   200                                                      
REMARK 465     SER A   201                                                      
REMARK 465     ALA A   202                                                      
REMARK 465     TRP A   203                                                      
REMARK 465     SER A   204                                                      
REMARK 465     HIS A   205                                                      
REMARK 465     PRO A   206                                                      
REMARK 465     GLN A   207                                                      
REMARK 465     PHE A   208                                                      
REMARK 465     GLU A   209                                                      
REMARK 465     LYS A   210                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   646     O    HOH A   660              1.95            
REMARK 500   O    HOH A   406     O    HOH A   716              1.96            
REMARK 500   O    HOH A   422     O    HOH A   449              2.01            
REMARK 500   O    HOH A   665     O    HOH A   739              2.05            
REMARK 500   NE2  GLN A    55     O    HOH A   401              2.07            
REMARK 500   O    HOH A   556     O    HOH A   687              2.08            
REMARK 500   ND2  ASN A    67     O    HOH A   402              2.08            
REMARK 500   O    HOH A   736     O    HOH A   748              2.09            
REMARK 500   O    HOH A   471     O    HOH A   484              2.11            
REMARK 500   OD2  ASP A   111     O    HOH A   403              2.13            
REMARK 500   O    HOH A   669     O    HOH A   741              2.13            
REMARK 500   NZ   LYS A   112     O    HOH A   404              2.15            
REMARK 500   O    HOH A   604     O    HOH A   701              2.17            
REMARK 500   O    HOH A   603     O    HOH A   641              2.17            
REMARK 500   O    HOH A   474     O    HOH A   493              2.17            
REMARK 500   ND2  ASN A    71     O    HOH A   602              2.17            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   491     O    HOH A   516     8555     2.06            
REMARK 500   O    HOH A   420     O    HOH A   425     3454     2.06            
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    ASN A 128       -8.15     72.57                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 635        DISTANCE =  7.10 ANGSTROMS                       
REMARK 525    HOH A 652        DISTANCE =  6.30 ANGSTROMS                       
REMARK 525    HOH A 672        DISTANCE =  6.00 ANGSTROMS                       
REMARK 525    HOH A 677        DISTANCE =  6.27 ANGSTROMS                       
REMARK 525    HOH A 689        DISTANCE =  6.49 ANGSTROMS                       
REMARK 525    HOH A 693        DISTANCE =  6.24 ANGSTROMS                       
REMARK 525    HOH A 696        DISTANCE =  7.10 ANGSTROMS                       
REMARK 525    HOH A 705        DISTANCE =  5.88 ANGSTROMS                       
REMARK 525    HOH A 713        DISTANCE =  6.86 ANGSTROMS                       
REMARK 525    HOH A 721        DISTANCE =  5.92 ANGSTROMS                       
REMARK 525    HOH A 724        DISTANCE =  8.16 ANGSTROMS                       
REMARK 525    HOH A 730        DISTANCE =  7.20 ANGSTROMS                       
REMARK 525    HOH A 735        DISTANCE =  6.61 ANGSTROMS                       
REMARK 525    HOH A 747        DISTANCE =  8.22 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 309  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 PRO A   9   O                                                      
REMARK 620 2 HOH A 738   O   123.0                                              
REMARK 620 3 HOH A 583   O   127.5  81.3                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 303  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A  54   O                                                      
REMARK 620 2 ARG A  57   O    72.4                                              
REMARK 620 3 CYS A  76   O   164.4 103.6                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 308  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 LEU A  62   O                                                      
REMARK 620 2 SER A 183   OG  132.7                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 310  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLY A  82   O                                                      
REMARK 620 2 HOH A 545   O   116.9                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             FE2 A 301  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  86   NE2                                                    
REMARK 620 2 HIS A  88   NE2 101.6                                              
REMARK 620 3 HIS A 140   NE2  99.4 101.1                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 305  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN A 101   O                                                      
REMARK 620 2 ASN A 144   OD1  70.0                                              
REMARK 620 3 GLU A 149   O   143.7  79.1                                        
REMARK 620 4 HOH A 446   O   103.2 128.8 111.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 306  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 LYS A 103   O                                                      
REMARK 620 2 THR A 105   OG1 122.4                                              
REMARK 620 3 ARG A 141   O    73.9 102.3                                        
REMARK 620 4 GLU A 143   OE1 121.4  98.2 140.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 302  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A 135   OD1                                                    
REMARK 620 2 GLY A 138   O   117.3                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 307  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 THR A 180   O                                                      
REMARK 620 2 TYR A  56   OH  142.6                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 304  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A 660   O                                                      
REMARK 620 2 HOH A 553   O   104.1                                              
REMARK 620 3 HOH A 646   O    37.7 112.8                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 312  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A 524   O                                                      
REMARK 620 2 HOH A 669   O    87.8                                              
REMARK 620 3 HOH A 686   O   114.8 113.6                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FE2 A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 302                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 303                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 304                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 305                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 306                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 307                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 308                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 309                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 310                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CL A 311                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 312                  
DBREF  4UBH A    1   200  UNP    P21816   CDO1_RAT         1    200             
SEQADV 4UBH PHE A  157  UNP  P21816    TYR   157 ENGINEERED MUTATION            
SEQADV 4UBH SER A  201  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBH ALA A  202  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBH TRP A  203  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBH SER A  204  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBH HIS A  205  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBH PRO A  206  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBH GLN A  207  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBH PHE A  208  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBH GLU A  209  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBH LYS A  210  UNP  P21816              EXPRESSION TAG                 
SEQRES   1 A  210  MET GLU ARG THR GLU LEU LEU LYS PRO ARG THR LEU ALA          
SEQRES   2 A  210  ASP LEU ILE ARG ILE LEU HIS GLU LEU PHE ALA GLY ASP          
SEQRES   3 A  210  GLU VAL ASN VAL GLU GLU VAL GLN ALA VAL LEU GLU ALA          
SEQRES   4 A  210  TYR GLU SER ASN PRO ALA GLU TRP ALA LEU TYR ALA LYS          
SEQRES   5 A  210  PHE ASP GLN TYR ARG TYR THR ARG ASN LEU VAL ASP GLN          
SEQRES   6 A  210  GLY ASN GLY LYS PHE ASN LEU MET ILE LEU CYS TRP GLY          
SEQRES   7 A  210  GLU GLY HIS GLY SER SER ILE HIS ASP HIS THR ASP SER          
SEQRES   8 A  210  HIS CYS PHE LEU LYS LEU LEU GLN GLY ASN LEU LYS GLU          
SEQRES   9 A  210  THR LEU PHE ASP TRP PRO ASP LYS LYS SER ASN GLU MET          
SEQRES  10 A  210  ILE LYS LYS SER GLU ARG THR LEU ARG GLU ASN GLN CYS          
SEQRES  11 A  210  ALA TYR ILE ASN ASP SER ILE GLY LEU HIS ARG VAL GLU          
SEQRES  12 A  210  ASN VAL SER HIS THR GLU PRO ALA VAL SER LEU HIS LEU          
SEQRES  13 A  210  PHE SER PRO PRO PHE ASP THR CYS HIS ALA PHE ASP GLN          
SEQRES  14 A  210  ARG THR GLY HIS LYS ASN LYS VAL THR MET THR PHE HIS          
SEQRES  15 A  210  SER LYS PHE GLY ILE ARG THR PRO PHE THR THR SER GLY          
SEQRES  16 A  210  SER LEU GLU ASN ASN SER ALA TRP SER HIS PRO GLN PHE          
SEQRES  17 A  210  GLU LYS                                                      
HET    FE2  A 301       1                                                       
HET     NA  A 302       1                                                       
HET     NA  A 303       1                                                       
HET     NA  A 304       1                                                       
HET     NA  A 305       1                                                       
HET     NA  A 306       1                                                       
HET     NA  A 307       1                                                       
HET     NA  A 308       1                                                       
HET     NA  A 309       1                                                       
HET     NA  A 310       1                                                       
HET     CL  A 311       1                                                       
HET     NA  A 312       1                                                       
HETNAM     FE2 FE (II) ION                                                      
HETNAM      NA SODIUM ION                                                       
HETNAM      CL CHLORIDE ION                                                     
FORMUL   2  FE2    FE 2+                                                        
FORMUL   3   NA    10(NA 1+)                                                    
FORMUL  12   CL    CL 1-                                                        
FORMUL  14  HOH   *349(H2 O)                                                    
HELIX    1 AA1 THR A   11  PHE A   23  1                                  13    
HELIX    2 AA2 ASN A   29  TYR A   40  1                                  12    
HELIX    3 AA3 ASN A   43  ALA A   48  1                                   6    
HELIX    4 AA4 LEU A   49  ALA A   51  5                                   3    
HELIX    5 AA5 GLN A   65  LYS A   69  5                                   5    
SHEET    1 AA1 7 CYS A 130  ILE A 133  0                                        
SHEET    2 AA1 7 HIS A  92  GLN A  99 -1  N  LEU A  95   O  ALA A 131           
SHEET    3 AA1 7 ALA A 151  SER A 158 -1  O  SER A 158   N  HIS A  92           
SHEET    4 AA1 7 ASN A  71  TRP A  77 -1  N  MET A  73   O  HIS A 155           
SHEET    5 AA1 7 THR A  59  ASP A  64 -1  N  ASN A  61   O  ILE A  74           
SHEET    6 AA1 7 SER A 183  LYS A 184  1  O  SER A 183   N  LEU A  62           
SHEET    7 AA1 7 ILE A 187  ARG A 188 -1  O  ILE A 187   N  LYS A 184           
SHEET    1 AA2 3 ILE A  85  HIS A  86  0                                        
SHEET    2 AA2 3 THR A 163  PHE A 167 -1  O  PHE A 167   N  ILE A  85           
SHEET    3 AA2 3 LYS A 174  THR A 178 -1  O  VAL A 177   N  CYS A 164           
SHEET    1 AA3 3 SER A 121  LEU A 125  0                                        
SHEET    2 AA3 3 LEU A 102  PHE A 107 -1  N  LEU A 102   O  LEU A 125           
SHEET    3 AA3 3 LEU A 139  GLU A 143 -1  O  GLU A 143   N  LYS A 103           
LINK         O   PRO A   9                NA    NA A 309     1555   1555  2.61  
LINK         O   ASP A  54                NA    NA A 303     1555   1555  3.09  
LINK         O   ARG A  57                NA    NA A 303     1555   1555  2.80  
LINK         O   LEU A  62                NA    NA A 308     1555   1555  2.87  
LINK         O   CYS A  76                NA    NA A 303     1555   1555  2.73  
LINK         O   GLY A  82                NA    NA A 310     1555   1555  2.84  
LINK         NE2 HIS A  86                FE   FE2 A 301     1555   1555  1.92  
LINK         NE2 HIS A  88                FE   FE2 A 301     1555   1555  2.03  
LINK         O   ASN A 101                NA    NA A 305     1555   1555  3.17  
LINK         O   LYS A 103                NA    NA A 306     1555   1555  2.86  
LINK         OG1 THR A 105                NA    NA A 306     1555   1555  2.80  
LINK         OD1 ASP A 135                NA    NA A 302     1555   1555  2.57  
LINK         O   GLY A 138                NA    NA A 302     1555   1555  2.59  
LINK         NE2 HIS A 140                FE   FE2 A 301     1555   1555  2.14  
LINK         O   ARG A 141                NA    NA A 306     1555   1555  3.06  
LINK         OE1 GLU A 143                NA    NA A 306     1555   1555  2.71  
LINK         OD1 ASN A 144                NA    NA A 305     1555   1555  2.76  
LINK         O   GLU A 149                NA    NA A 305     1555   1555  2.93  
LINK         O   THR A 180                NA    NA A 307     1555   1555  3.00  
LINK         OG  SER A 183                NA    NA A 308     1555   1555  2.77  
LINK        NA    NA A 304                 O   HOH A 660     1555   1555  3.05  
LINK        NA    NA A 304                 O   HOH A 553     1555   1555  2.77  
LINK        NA    NA A 304                 O   HOH A 646     1555   1555  2.99  
LINK        NA    NA A 305                 O   HOH A 446     1555   1555  2.77  
LINK        NA    NA A 309                 O   HOH A 738     1555   1555  2.43  
LINK        NA    NA A 309                 O   HOH A 583     1555   1555  2.89  
LINK        NA    NA A 310                 O   HOH A 545     1555   1555  2.87  
LINK        NA    NA A 312                 O   HOH A 524     1555   1555  2.75  
LINK        NA    NA A 312                 O   HOH A 669     1555   1555  3.20  
LINK        NA    NA A 312                 O   HOH A 686     1555   1555  2.52  
LINK         OH  TYR A  56                NA    NA A 307     1555   8555  3.12  
CISPEP   1 SER A  158    PRO A  159          0        -3.88                     
SITE     1 AC1  4 HIS A  86  HIS A  88  HIS A 140   CL A 311                    
SITE     1 AC2  4 HIS A  88  ASN A 134  ASP A 135  GLY A 138                    
SITE     1 AC3  5 PHE A  53  ASP A  54  ARG A  57  TYR A  58                    
SITE     2 AC3  5 CYS A  76                                                     
SITE     1 AC4  7 THR A  11  LEU A  12  ALA A  13  GLU A  46                    
SITE     2 AC4  7 HOH A 553  HOH A 646  HOH A 660                               
SITE     1 AC5  5 ASN A 101  ASN A 144  SER A 146  GLU A 149                    
SITE     2 AC5  5 HOH A 446                                                     
SITE     1 AC6  4 LYS A 103  THR A 105  ARG A 141  GLU A 143                    
SITE     1 AC7  5 TYR A  56  THR A  59  ARG A  60  THR A 180                    
SITE     2 AC7  5 HIS A 182                                                     
SITE     1 AC8  5 TYR A  50  LEU A  62  SER A 183  PHE A 185                    
SITE     2 AC8  5 GLY A 186                                                     
SITE     1 AC9  7 LYS A   8  PRO A   9  ARG A  10  TYR A  40                    
SITE     2 AC9  7 GLU A  41  HOH A 583  HOH A 738                               
SITE     1 AD1  5 ARG A  57  TYR A  58  HIS A  81  GLY A  82                    
SITE     2 AD1  5 HOH A 545                                                     
SITE     1 AD2  5 HIS A  86  HIS A  88  HIS A 140  HIS A 155                    
SITE     2 AD2  5 FE2 A 301                                                     
SITE     1 AD3  3 HIS A 165  HOH A 524  HOH A 686                               
CRYST1   57.790   57.790  121.990  90.00  90.00  90.00 P 43 21 2     8          
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      0.017304  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017304  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008197        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system