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Database: PDB
Entry: 3A4S
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HEADER    LIGASE/TRNASCRIPTION                    14-JUL-09   3A4S              
TITLE     THE CRYSTAL STRUCTURE OF THE SLD2:UBC9 COMPLEX                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUMO-CONJUGATING ENZYME UBC9;                              
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: UBC9, SUMO-PROTEIN LIGASE, UBIQUITIN-CONJUGATING            
COMPND   5 ENZYME E2 I, UBIQUITIN-PROTEIN LIGASE I, UBIQUITIN CARRIER           
COMPND   6 PROTEIN I, UBIQUITIN CARRIER PROTEIN 9, P18;                         
COMPND   7 EC: 6.3.2.-;                                                         
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: NFATC2-INTERACTING PROTEIN;                                
COMPND  11 CHAIN: C, D;                                                         
COMPND  12 FRAGMENT: SLD2, UBIQUITIN-LIKE DOMAIN, RESIDUES 339-412;             
COMPND  13 SYNONYM: NIP45, NUCLEAR FACTOR OF ACTIVATED T-CELLS,                 
COMPND  14 CYTOPLASMIC 2-INTERACTING PROTEIN, 45 KDA NF-AT-INTERACTING          
COMPND  15 PROTEIN, 45 KDA NFAT-INTERACTING PROTEIN;                            
COMPND  16 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: UBC9;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PGEX6P;                                   
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE  13 ORGANISM_COMMON: MOUSE;                                              
SOURCE  14 ORGANISM_TAXID: 10090;                                               
SOURCE  15 GENE: NIP45;                                                         
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PGEX6P                                    
KEYWDS    UBIQUITIN FOLD, SUMO, COILED COIL, CYTOPLASM, METHYLATION,            
KEYWDS   2 NUCLEUS, ATP-BINDING, CELL CYCLE, CELL DIVISION, CHROMOSOME          
KEYWDS   3 PARTITION, HOST-VIRUS INTERACTION, ISOPEPTIDE BOND, LIGASE,          
KEYWDS   4 MITOSIS, NUCLEOTIDE-BINDING, UBL CONJUGATION, UBL                    
KEYWDS   5 CONJUGATION PATHWAY, LIGASE-TRNASCRIPTION COMPLEX                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    N.SEKIYAMA,K.ARITA,Y.IKEDA,M.ARIYOSHI,H.TOCHIO,H.SAITOH,              
AUTHOR   2 M.SHIRAKAWA                                                          
REVDAT   2   23-MAR-10 3A4S    1       JRNL                                     
REVDAT   1   02-FEB-10 3A4S    0                                                
JRNL        AUTH   N.SEKIYAMA,K.ARITA,Y.IKEDA,K.HASHIGUCHI,M.ARIYOSHI,          
JRNL        AUTH 2 H.TOCHIO,H.SAITOH,M.SHIRAKAWA                                
JRNL        TITL   STRUCTURAL BASIS FOR REGULATION OF POLY-SUMO CHAIN           
JRNL        TITL 2 BY A SUMO-LIKE DOMAIN OF NIP45                               
JRNL        REF    PROTEINS                      V.  78  1491 2009              
JRNL        REFN                   ISSN 0887-3585                               
JRNL        PMID   20077568                                                     
JRNL        DOI    10.1002/PROT.22667                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : 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) : 46.37                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.980                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 12673                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.227                           
REMARK   3   R VALUE            (WORKING SET) : 0.222                           
REMARK   3   FREE R VALUE                     : 0.269                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1255                            
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 46.3723 -  5.6134    0.97     1280   139  0.2007 0.2102        
REMARK   3     2  5.6134 -  4.4567    0.99     1315   145  0.1786 0.2342        
REMARK   3     3  4.4567 -  3.8937    0.98     1286   147  0.1891 0.2169        
REMARK   3     4  3.8937 -  3.5378    0.99     1302   142  0.2038 0.2649        
REMARK   3     5  3.5378 -  3.2843    0.97     1247   141  0.2434 0.2813        
REMARK   3     6  3.2843 -  3.0907    0.98     1305   150  0.2625 0.3153        
REMARK   3     7  3.0907 -  2.9359    0.97     1294   133  0.2602 0.3559        
REMARK   3     8  2.9359 -  2.8082    0.92     1254   140  0.2694 0.3354        
REMARK   3     9  2.8082 -  2.7001    0.87     1135   118  0.2473 0.3267        
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              : 0.34                                          
REMARK   3   B_SOL              : 20.94                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.410            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 29.460           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 38.93                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 42.69                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 14.02300                                             
REMARK   3    B22 (A**2) : -11.31600                                            
REMARK   3    B33 (A**2) : -2.70700                                             
REMARK   3    B12 (A**2) : 0.88500                                              
REMARK   3    B13 (A**2) : -7.71200                                             
REMARK   3    B23 (A**2) : -2.77400                                             
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      :  0.003           3652                                  
REMARK   3   ANGLE     :  0.704           4925                                  
REMARK   3   CHIRALITY :  0.046            520                                  
REMARK   3   PLANARITY :  0.003            632                                  
REMARK   3   DIHEDRAL  : 14.350           1388                                  
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 3A4S COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 16-JUL-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB028810.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 22-JAN-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PHOTON FACTORY                     
REMARK 200  BEAMLINE                       : BL-17A                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00000                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 270                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 13920                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.580                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 46.400                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.6                               
REMARK 200  DATA REDUNDANCY                : 3.400                              
REMARK 200  R MERGE                    (I) : 0.06100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.58                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.69                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 73.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.19600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
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: PDB ENTRIES; 1A3S AND 3A4R                           
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 50.23                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.49                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 25% POLYETHYLENE GLYCOL 1500, 0.1M       
REMARK 280  SPG BUFFER : SPG BUFFER WAS PREPARED BY MIXING SUCCINIC ACID,       
REMARK 280  SODIUM DIHYDROGEN PHOSPHATE, AND GLYCINE IN THE MOLAR RATIOS        
REMARK 280  2:7:7, PH 6.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,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                                                                      
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     GLY A    -4                                                      
REMARK 465     PRO A    -3                                                      
REMARK 465     LEU A    -2                                                      
REMARK 465     GLY A    -1                                                      
REMARK 465     SER A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     ASN A    31                                                      
REMARK 465     GLY B    -4                                                      
REMARK 465     PRO B    -3                                                      
REMARK 465     LEU B    -2                                                      
REMARK 465     GLY B    -1                                                      
REMARK 465     ASN B    31                                                      
REMARK 465     PRO B    32                                                      
REMARK 465     ASP B    33                                                      
REMARK 465     GLY B    34                                                      
REMARK 465     GLY C    -4                                                      
REMARK 465     PRO C    -3                                                      
REMARK 465     LEU C    -2                                                      
REMARK 465     GLY C    -1                                                      
REMARK 465     SER C     0                                                      
REMARK 465     GLY D    -4                                                      
REMARK 465     PRO D    -3                                                      
REMARK 465     LEU D    -2                                                      
REMARK 465     GLY D    -1                                                      
REMARK 465     SER D     0                                                      
REMARK 465     GLN D   339                                                      
REMARK 465     ASP D   361                                                      
REMARK 465     MET D   375                                                      
REMARK 465     GLY D   376                                                      
REMARK 465     LEU D   377                                                      
REMARK 465     SER D   378                                                      
REMARK 465     GLY D   379                                                      
REMARK 465     HIS D   380                                                      
REMARK 465     LYS D   381                                                      
REMARK 465     ASP D   399                                                      
REMARK 465     LEU D   400                                                      
REMARK 465     GLY D   412                                                      
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     LYS C  348   CE                                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
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   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    HIS B  20   CA    HIS B  20   C      -0.163                       
REMARK 500    HIS B  20   C     HIS B  20   O      -0.247                       
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    ASP A  19       92.15   -162.58                                   
REMARK 500    ASP A 100       31.28    -78.88                                   
REMARK 500    LYS A 101     -113.53   -145.88                                   
REMARK 500    GLN A 139      -51.60   -120.13                                   
REMARK 500    SER B   2      -60.40   -171.49                                   
REMARK 500    ASP B  19       96.64   -173.41                                   
REMARK 500    LYS B 101     -103.31   -127.37                                   
REMARK 500    GLU B 132      -72.28    -55.85                                   
REMARK 500    ASN B 140       81.60   -161.04                                   
REMARK 500    GLN C 352       57.06   -100.13                                   
REMARK 500    PRO C 363     -157.19    -76.40                                   
REMARK 500    ARG D 342       69.55   -103.96                                   
REMARK 500    VAL D 366        1.86    -67.24                                   
REMARK 500    GLU D 373      -78.30    -92.73                                   
REMARK 500    SER D 392      -36.65   -132.75                                   
REMARK 500    LYS D 394       29.01    -76.01                                   
REMARK 500    PRO D 397       96.24    -51.60                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3A4R   RELATED DB: PDB                                   
REMARK 900 THE CRYSTAL STRUCTURE OF SUMO-LIKE DOMAIN 2 IN NIP45                 
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THIS COORDINATES IN ALL CHAINS USE NON-SEQUENTIAL RESIDUE            
REMARK 999 NUMBERING TO CLARIFY THE EXPRESSION TAGS.                            
DBREF  3A4S A    1   158  UNP    P63279   UBC9_HUMAN       1    158             
DBREF  3A4S B    1   158  UNP    P63279   UBC9_HUMAN       1    158             
DBREF  3A4S C  339   412  UNP    O09130   NF2IP_MOUSE    339    412             
DBREF  3A4S D  339   412  UNP    O09130   NF2IP_MOUSE    339    412             
SEQADV 3A4S GLY A   -4  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S PRO A   -3  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S LEU A   -2  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S GLY A   -1  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S SER A    0  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S GLY B   -4  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S PRO B   -3  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S LEU B   -2  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S GLY B   -1  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S SER B    0  UNP  P63279              EXPRESSION TAG                 
SEQADV 3A4S GLY C   -4  UNP  O09130              EXPRESSION TAG                 
SEQADV 3A4S PRO C   -3  UNP  O09130              EXPRESSION TAG                 
SEQADV 3A4S LEU C   -2  UNP  O09130              EXPRESSION TAG                 
SEQADV 3A4S GLY C   -1  UNP  O09130              EXPRESSION TAG                 
SEQADV 3A4S SER C    0  UNP  O09130              EXPRESSION TAG                 
SEQADV 3A4S GLY D   -4  UNP  O09130              EXPRESSION TAG                 
SEQADV 3A4S PRO D   -3  UNP  O09130              EXPRESSION TAG                 
SEQADV 3A4S LEU D   -2  UNP  O09130              EXPRESSION TAG                 
SEQADV 3A4S GLY D   -1  UNP  O09130              EXPRESSION TAG                 
SEQADV 3A4S SER D    0  UNP  O09130              EXPRESSION TAG                 
SEQRES   1 A  163  GLY PRO LEU GLY SER MET SER GLY ILE ALA LEU SER ARG          
SEQRES   2 A  163  LEU ALA GLN GLU ARG LYS ALA TRP ARG LYS ASP HIS PRO          
SEQRES   3 A  163  PHE GLY PHE VAL ALA VAL PRO THR LYS ASN PRO ASP GLY          
SEQRES   4 A  163  THR MET ASN LEU MET ASN TRP GLU CYS ALA ILE PRO GLY          
SEQRES   5 A  163  LYS LYS GLY THR PRO TRP GLU GLY GLY LEU PHE LYS LEU          
SEQRES   6 A  163  ARG MET LEU PHE LYS ASP ASP TYR PRO SER SER PRO PRO          
SEQRES   7 A  163  LYS CYS LYS PHE GLU PRO PRO LEU PHE HIS PRO ASN VAL          
SEQRES   8 A  163  TYR PRO SER GLY THR VAL CYS LEU SER ILE LEU GLU GLU          
SEQRES   9 A  163  ASP LYS ASP TRP ARG PRO ALA ILE THR ILE LYS GLN ILE          
SEQRES  10 A  163  LEU LEU GLY ILE GLN GLU LEU LEU ASN GLU PRO ASN ILE          
SEQRES  11 A  163  GLN ASP PRO ALA GLN ALA GLU ALA TYR THR ILE TYR CYS          
SEQRES  12 A  163  GLN ASN ARG VAL GLU TYR GLU LYS ARG VAL ARG ALA GLN          
SEQRES  13 A  163  ALA LYS LYS PHE ALA PRO SER                                  
SEQRES   1 B  163  GLY PRO LEU GLY SER MET SER GLY ILE ALA LEU SER ARG          
SEQRES   2 B  163  LEU ALA GLN GLU ARG LYS ALA TRP ARG LYS ASP HIS PRO          
SEQRES   3 B  163  PHE GLY PHE VAL ALA VAL PRO THR LYS ASN PRO ASP GLY          
SEQRES   4 B  163  THR MET ASN LEU MET ASN TRP GLU CYS ALA ILE PRO GLY          
SEQRES   5 B  163  LYS LYS GLY THR PRO TRP GLU GLY GLY LEU PHE LYS LEU          
SEQRES   6 B  163  ARG MET LEU PHE LYS ASP ASP TYR PRO SER SER PRO PRO          
SEQRES   7 B  163  LYS CYS LYS PHE GLU PRO PRO LEU PHE HIS PRO ASN VAL          
SEQRES   8 B  163  TYR PRO SER GLY THR VAL CYS LEU SER ILE LEU GLU GLU          
SEQRES   9 B  163  ASP LYS ASP TRP ARG PRO ALA ILE THR ILE LYS GLN ILE          
SEQRES  10 B  163  LEU LEU GLY ILE GLN GLU LEU LEU ASN GLU PRO ASN ILE          
SEQRES  11 B  163  GLN ASP PRO ALA GLN ALA GLU ALA TYR THR ILE TYR CYS          
SEQRES  12 B  163  GLN ASN ARG VAL GLU TYR GLU LYS ARG VAL ARG ALA GLN          
SEQRES  13 B  163  ALA LYS LYS PHE ALA PRO SER                                  
SEQRES   1 C   79  GLY PRO LEU GLY SER GLN GLU LEU ARG LEU ARG VAL GLN          
SEQRES   2 C   79  GLY LYS GLU LYS HIS GLN MET LEU GLU ILE SER LEU SER          
SEQRES   3 C   79  PRO ASP SER PRO LEU LYS VAL LEU MET SER HIS TYR GLU          
SEQRES   4 C   79  GLU ALA MET GLY LEU SER GLY HIS LYS LEU SER PHE PHE          
SEQRES   5 C   79  PHE ASP GLY THR LYS LEU SER GLY LYS GLU LEU PRO ALA          
SEQRES   6 C   79  ASP LEU GLY LEU GLU SER GLY ASP LEU ILE GLU VAL TRP          
SEQRES   7 C   79  GLY                                                          
SEQRES   1 D   79  GLY PRO LEU GLY SER GLN GLU LEU ARG LEU ARG VAL GLN          
SEQRES   2 D   79  GLY LYS GLU LYS HIS GLN MET LEU GLU ILE SER LEU SER          
SEQRES   3 D   79  PRO ASP SER PRO LEU LYS VAL LEU MET SER HIS TYR GLU          
SEQRES   4 D   79  GLU ALA MET GLY LEU SER GLY HIS LYS LEU SER PHE PHE          
SEQRES   5 D   79  PHE ASP GLY THR LYS LEU SER GLY LYS GLU LEU PRO ALA          
SEQRES   6 D   79  ASP LEU GLY LEU GLU SER GLY ASP LEU ILE GLU VAL TRP          
SEQRES   7 D   79  GLY                                                          
HELIX    1   1 GLY A    3  LYS A   18  1                                  16    
HELIX    2   2 LEU A   94  GLU A   98  5                                   5    
HELIX    3   3 THR A  108  GLU A  122  1                                  15    
HELIX    4   4 GLN A  130  ASN A  140  1                                  11    
HELIX    5   5 ASN A  140  PHE A  155  1                                  16    
HELIX    6   6 SER B    2  ARG B   17  1                                  16    
HELIX    7   7 LEU B   94  GLU B   98  5                                   5    
HELIX    8   8 THR B  108  GLU B  122  1                                  15    
HELIX    9   9 GLN B  130  ASN B  140  1                                  11    
HELIX   10  10 ASN B  140  PHE B  155  1                                  16    
HELIX   11  11 LEU C  364  ALA C  374  1                                  11    
HELIX   12  12 LEU C  396  GLY C  401  1                                   6    
HELIX   13  13 LEU D  364  SER D  369  1                                   6    
HELIX   14  14 SER D  369  ALA D  374  1                                   6    
SHEET    1   A 4 VAL A  25  THR A  29  0                                        
SHEET    2   A 4 ASN A  37  PRO A  46 -1  O  GLU A  42   N  VAL A  27           
SHEET    3   A 4 LEU A  57  LEU A  63 -1  O  MET A  62   N  TRP A  41           
SHEET    4   A 4 LYS A  74  PHE A  77 -1  O  LYS A  76   N  ARG A  61           
SHEET    1   B 4 VAL B  25  THR B  29  0                                        
SHEET    2   B 4 ASN B  37  PRO B  46 -1  O  ASN B  40   N  THR B  29           
SHEET    3   B 4 LEU B  57  LEU B  63 -1  O  PHE B  58   N  ILE B  45           
SHEET    4   B 4 LYS B  74  PHE B  77 -1  O  LYS B  74   N  LEU B  63           
SHEET    1   C 5 MET C 353  LEU C 358  0                                        
SHEET    2   C 5 LEU C 341  GLN C 346 -1  N  VAL C 345   O  LEU C 354           
SHEET    3   C 5 LEU C 407  TRP C 411  1  O  VAL C 410   N  GLN C 346           
SHEET    4   C 5 SER C 383  PHE C 386 -1  N  PHE C 385   O  GLU C 409           
SHEET    5   C 5 THR C 389  LYS C 390 -1  O  THR C 389   N  PHE C 386           
SHEET    1   D 5 MET D 353  LEU D 358  0                                        
SHEET    2   D 5 LEU D 341  GLN D 346 -1  N  VAL D 345   O  LEU D 354           
SHEET    3   D 5 LEU D 407  VAL D 410  1  O  ILE D 408   N  ARG D 344           
SHEET    4   D 5 PHE D 384  PHE D 386 -1  N  PHE D 385   O  GLU D 409           
SHEET    5   D 5 THR D 389  LYS D 390 -1  O  THR D 389   N  PHE D 386           
CISPEP   1 TYR A   68    PRO A   69          0         3.37                     
CISPEP   2 GLU A   78    PRO A   79          0         1.71                     
CISPEP   3 TYR B   68    PRO B   69          0         7.01                     
CISPEP   4 GLU B   78    PRO B   79          0        -1.74                     
CRYST1   29.250   49.420   90.295 103.20  92.10 101.13 P 1           2          
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      0.034188  0.006727  0.002958        0.00000                         
SCALE2      0.000000  0.020623  0.005102        0.00000                         
SCALE3      0.000000  0.000000  0.011416        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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