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Database: PDB
Entry: 2EKE
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HEADER    LIGASE/PROTEIN BINDING                  23-MAR-07   2EKE              
TITLE     STRUCTURE OF A SUMO-BINDING-MOTIF MIMIC BOUND TO SMT3P-               
TITLE    2 UBC9P: CONSERVATION OF A NONCOVALENT UBIQUITIN-LIKE                  
TITLE    3 PROTEIN-E2 COMPLEX AS A PLATFORM FOR SELECTIVE                       
TITLE    4 INTERACTIONS WITHIN A SUMO PATHWAY                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUMO-CONJUGATING ENZYME UBC9;                              
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: UBIQUITIN-CONJUGATING ENZYME E2-18 KDA, UBIQUITIN-          
COMPND   5 PROTEIN LIGASE, UBIQUITIN CARRIER PROTEIN 9;                         
COMPND   6 EC: 6.3.2.19;                                                        
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: UBIQUITIN-LIKE PROTEIN SMT3;                               
COMPND  10 CHAIN: C, D;                                                         
COMPND  11 ENGINEERED: YES;                                                     
COMPND  12 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;                       
SOURCE   3 ORGANISM_COMMON: BAKER'S YEAST;                                      
SOURCE   4 ORGANISM_TAXID: 4932;                                                
SOURCE   5 GENE: UBC9;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) GOLD;                            
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PRSF-DUET;                                
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;                       
SOURCE  13 ORGANISM_COMMON: BAKER'S YEAST;                                      
SOURCE  14 ORGANISM_TAXID: 4932;                                                
SOURCE  15 GENE: SMT3;                                                          
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) GOLD;                            
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PRSF-DUET                                 
KEYWDS    UBC9, SMT3, SUMO BINDING MOTIF, SBM, LIGASE/PROTEIN BINDING           
KEYWDS   2 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.M.DUDA,B.A.SCHULMAN                                                 
REVDAT   2   24-FEB-09 2EKE    1       VERSN                                    
REVDAT   1   29-MAY-07 2EKE    0                                                
JRNL        AUTH   D.M.DUDA,R.C.A.M.VAN WAARDENBURG,L.A.BORG,                   
JRNL        AUTH 2 S.MCGARITY,A.NOURSE,M.B.WADDELL,M.A.BJORNSTI,                
JRNL        AUTH 3 B.A.SCHULMAN                                                 
JRNL        TITL   STRUCTURE OF A SUMO-BINDING-MOTIF MIMIC BOUND TO             
JRNL        TITL 2 SMT3P-UBC9P: CONSERVATION OF A NON-COVALENT                  
JRNL        TITL 3 UBIQUITIN-LIKE PROTEIN-E2 COMPLEX AS A PLATFORM              
JRNL        TITL 4 FOR SELECTIVE INTERACTIONS WITHIN A SUMO PATHWAY             
JRNL        REF    J.MOL.BIOL.                   V. 369   619 2007              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   17475278                                                     
JRNL        DOI    10.1016/J.JMB.2007.04.007                                    
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 95.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 50250                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.225                           
REMARK   3   FREE R VALUE                     : 0.250                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 2521                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.90                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.95                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 82.30                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3240                       
REMARK   3   BIN FREE R VALUE                    : 0.3020                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 171                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3915                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 375                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 25.60                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 44.83                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 3.87500                                              
REMARK   3    B22 (A**2) : 2.53900                                              
REMARK   3    B33 (A**2) : -6.41400                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 1.31900                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.006                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.58                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : ISOTROPIC                                 
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: GEOMETRY ERRORS FOR PROLINE D106 AND      
REMARK   3  D1020 ARE DUE TO POOR DENSITY OVER THIS REGION.                     
REMARK   4                                                                      
REMARK   4 2EKE COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 04-APR-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB026772.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-JUN-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 22-BM                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97625                            
REMARK 200  MONOCHROMATOR                  : SI 111                             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 54517                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.870                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 5.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.3                               
REMARK 200  DATA REDUNDANCY                : 6.500                              
REMARK 200  R MERGE                    (I) : 0.07000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 56.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.87                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.94                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 78.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.19900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 10.100                             
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: PDB ENTRY 2GJD                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56.17                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.81                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 18% PEG 3350, 0.2M MAGNESIUM             
REMARK 280  CHLORIDE, 0.1M BIS-TRIS, PH 5.5, VAPOR DIFFUSION, HANGING           
REMARK 280  DROP, TEMPERATURE 277K                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       60.44550            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       42.28900            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       60.44550            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       42.28900            
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                                                    
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 300 REMARK: THE ASYMMETRIC UNIT CONTAINS 2 BIOLOGICAL UNITS. EACH        
REMARK 300 UNIT IS COMPRISED OF CHAIN A AND C OR B AND D. THE BIOLOGICAL        
REMARK 300 UNIT IS THE NON-COVALENT INTERACTION BETWEEN YUBC9 AND SMT3P.        
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: DIMERIC                           
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, 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     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     LYS A   157                                                      
REMARK 465     MET B     1                                                      
REMARK 465     SER B     2                                                      
REMARK 465     LYS B   157                                                      
REMARK 465     MET C    93                                                      
REMARK 465     GLY C    94                                                      
REMARK 465     SER C    95                                                      
REMARK 465     SER C    96                                                      
REMARK 465     HIS C    97                                                      
REMARK 465     HIS C    98                                                      
REMARK 465     HIS C    99                                                      
REMARK 465     HIS C   100                                                      
REMARK 465     HIS C   101                                                      
REMARK 465     HIS C   102                                                      
REMARK 465     SER C   103                                                      
REMARK 465     GLN C   104                                                      
REMARK 465     ILE C  1096                                                      
REMARK 465     GLY C  1097                                                      
REMARK 465     GLY C  1098                                                      
REMARK 465     MET D    93                                                      
REMARK 465     GLY D    94                                                      
REMARK 465     SER D    95                                                      
REMARK 465     SER D    96                                                      
REMARK 465     HIS D    97                                                      
REMARK 465     HIS D    98                                                      
REMARK 465     HIS D    99                                                      
REMARK 465     HIS D   100                                                      
REMARK 465     HIS D   101                                                      
REMARK 465     HIS D   102                                                      
REMARK 465     SER D   103                                                      
REMARK 465     GLN D   104                                                      
REMARK 465     GLU D  1017                                                      
REMARK 465     VAL D  1018                                                      
REMARK 465     GLN D  1095                                                      
REMARK 465     ILE D  1096                                                      
REMARK 465     GLY D  1097                                                      
REMARK 465     GLY D  1098                                                      
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     LYS C1015    CG   CD   CE   NZ                                   
REMARK 470     VAL C1018    CG1  CG2                                            
REMARK 470     LYS C1019    CG   CD   CE   NZ                                   
REMARK 470     GLN C1095    CG   CD   OE1  NE2                                  
REMARK 470     LYS D1019    CG   CD   CE   NZ                                   
REMARK 470     ARG D1093    CG   CD   NE   CZ   NH1  NH2                        
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 D 106   N   -  CA  -  C   ANGL. DEV. =  16.4 DEGREES          
REMARK 500    PRO D1020   N   -  CA  -  C   ANGL. DEV. = -16.0 DEGREES          
REMARK 500    PRO D1020   C   -  N   -  CA  ANGL. DEV. =  30.6 DEGREES          
REMARK 500    PRO D1020   C   -  N   -  CD  ANGL. DEV. = -36.4 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  83      142.55   -171.73                                   
REMARK 500    GLN A 101      -97.93   -113.29                                   
REMARK 500    ASN A 140       58.91   -149.78                                   
REMARK 500    ASP B  33       37.20    -74.29                                   
REMARK 500    SER B  35     -174.91    -67.41                                   
REMARK 500    HIS B  83      140.45   -172.85                                   
REMARK 500    GLN B 101     -103.99   -107.25                                   
REMARK 500    PRO B 125       -9.86    -59.11                                   
REMARK 500    PRO D 106     -160.44    -24.45                                   
REMARK 500    LEU D 107       89.21     -0.00                                   
REMARK 500    PRO D1020      102.22   -167.74                                   
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 308        DISTANCE =  5.73 ANGSTROMS                       
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1Z5S   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF A COMPLEX BETWEEN UBC9, SUMO-1,                 
REMARK 900 RANGAP1, AND NUP358/RANBP2                                           
REMARK 900 RELATED ID: 1WYW   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF SUMO-1 CONJUGATED THYMINE DNA                   
REMARK 900 GLYCOSYLASE                                                          
REMARK 900 RELATED ID: 1EUV   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF SUMO-1 IN COMPLEX WITH A SUMO-BINDING          
REMARK 900 -MOTIF (SBM)                                                         
DBREF  2EKE A    1   157  UNP    P50623   UBC9_YEAST       1    157             
DBREF  2EKE B    1   157  UNP    P50623   UBC9_YEAST       1    157             
DBREF  2EKE C 1013  1098  UNP    Q12306   SMT3_YEAST      13     98             
DBREF  2EKE D 1013  1098  UNP    Q12306   SMT3_YEAST      13     98             
SEQADV 2EKE MET C   93  UNP  Q12306              INITIATING METHIONINE          
SEQADV 2EKE GLY C   94  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE SER C   95  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE SER C   96  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE HIS C   97  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS C   98  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS C   99  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS C  100  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS C  101  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS C  102  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE SER C  103  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE GLN C  104  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE ASP C  105  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE PRO C  106  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE LEU C  107  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE VAL C  108  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE PRO C  109  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE ARG C  110  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE GLY C  111  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE SER C  112  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE MET D   93  UNP  Q12306              INITIATING METHIONINE          
SEQADV 2EKE GLY D   94  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE SER D   95  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE SER D   96  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE HIS D   97  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS D   98  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS D   99  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS D  100  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS D  101  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE HIS D  102  UNP  Q12306              EXPRESSION TAG                 
SEQADV 2EKE SER D  103  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE GLN D  104  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE ASP D  105  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE PRO D  106  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE LEU D  107  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE VAL D  108  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE PRO D  109  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE ARG D  110  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE GLY D  111  UNP  Q12306              CLONING ARTIFACT               
SEQADV 2EKE SER D  112  UNP  Q12306              CLONING ARTIFACT               
SEQRES   1 A  157  MET SER SER LEU CYS LEU GLN ARG LEU GLN GLU GLU ARG          
SEQRES   2 A  157  LYS LYS TRP ARG LYS ASP HIS PRO PHE GLY PHE TYR ALA          
SEQRES   3 A  157  LYS PRO VAL LYS LYS ALA ASP GLY SER MET ASP LEU GLN          
SEQRES   4 A  157  LYS TRP GLU ALA GLY ILE PRO GLY LYS GLU GLY THR ASN          
SEQRES   5 A  157  TRP ALA GLY GLY VAL TYR PRO ILE THR VAL GLU TYR PRO          
SEQRES   6 A  157  ASN GLU TYR PRO SER LYS PRO PRO LYS VAL LYS PHE PRO          
SEQRES   7 A  157  ALA GLY PHE TYR HIS PRO ASN VAL TYR PRO SER GLY THR          
SEQRES   8 A  157  ILE CYS LEU SER ILE LEU ASN GLU ASP GLN ASP TRP ARG          
SEQRES   9 A  157  PRO ALA ILE THR LEU LYS GLN ILE VAL LEU GLY VAL GLN          
SEQRES  10 A  157  ASP LEU LEU ASP SER PRO ASN PRO ASN SER PRO ALA GLN          
SEQRES  11 A  157  GLU PRO ALA TRP ARG SER PHE SER ARG ASN LYS ALA GLU          
SEQRES  12 A  157  TYR ASP LYS LYS VAL LEU LEU GLN ALA LYS GLN TYR SER          
SEQRES  13 A  157  LYS                                                          
SEQRES   1 B  157  MET SER SER LEU CYS LEU GLN ARG LEU GLN GLU GLU ARG          
SEQRES   2 B  157  LYS LYS TRP ARG LYS ASP HIS PRO PHE GLY PHE TYR ALA          
SEQRES   3 B  157  LYS PRO VAL LYS LYS ALA ASP GLY SER MET ASP LEU GLN          
SEQRES   4 B  157  LYS TRP GLU ALA GLY ILE PRO GLY LYS GLU GLY THR ASN          
SEQRES   5 B  157  TRP ALA GLY GLY VAL TYR PRO ILE THR VAL GLU TYR PRO          
SEQRES   6 B  157  ASN GLU TYR PRO SER LYS PRO PRO LYS VAL LYS PHE PRO          
SEQRES   7 B  157  ALA GLY PHE TYR HIS PRO ASN VAL TYR PRO SER GLY THR          
SEQRES   8 B  157  ILE CYS LEU SER ILE LEU ASN GLU ASP GLN ASP TRP ARG          
SEQRES   9 B  157  PRO ALA ILE THR LEU LYS GLN ILE VAL LEU GLY VAL GLN          
SEQRES  10 B  157  ASP LEU LEU ASP SER PRO ASN PRO ASN SER PRO ALA GLN          
SEQRES  11 B  157  GLU PRO ALA TRP ARG SER PHE SER ARG ASN LYS ALA GLU          
SEQRES  12 B  157  TYR ASP LYS LYS VAL LEU LEU GLN ALA LYS GLN TYR SER          
SEQRES  13 B  157  LYS                                                          
SEQRES   1 C  106  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER GLN ASP          
SEQRES   2 C  106  PRO LEU VAL PRO ARG GLY SER GLU VAL LYS PRO GLU VAL          
SEQRES   3 C  106  LYS PRO GLU THR HIS ILE ASN LEU LYS VAL SER ASP GLY          
SEQRES   4 C  106  SER SER GLU ILE PHE PHE LYS ILE LYS LYS THR THR PRO          
SEQRES   5 C  106  LEU ARG ARG LEU MET GLU ALA PHE ALA LYS ARG GLN GLY          
SEQRES   6 C  106  LYS GLU MET ASP SER LEU ARG PHE LEU TYR ASP GLY ILE          
SEQRES   7 C  106  ARG ILE GLN ALA ASP GLN THR PRO GLU ASP LEU ASP MET          
SEQRES   8 C  106  GLU ASP ASN ASP ILE ILE GLU ALA HIS ARG GLU GLN ILE          
SEQRES   9 C  106  GLY GLY                                                      
SEQRES   1 D  106  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER GLN ASP          
SEQRES   2 D  106  PRO LEU VAL PRO ARG GLY SER GLU VAL LYS PRO GLU VAL          
SEQRES   3 D  106  LYS PRO GLU THR HIS ILE ASN LEU LYS VAL SER ASP GLY          
SEQRES   4 D  106  SER SER GLU ILE PHE PHE LYS ILE LYS LYS THR THR PRO          
SEQRES   5 D  106  LEU ARG ARG LEU MET GLU ALA PHE ALA LYS ARG GLN GLY          
SEQRES   6 D  106  LYS GLU MET ASP SER LEU ARG PHE LEU TYR ASP GLY ILE          
SEQRES   7 D  106  ARG ILE GLN ALA ASP GLN THR PRO GLU ASP LEU ASP MET          
SEQRES   8 D  106  GLU ASP ASN ASP ILE ILE GLU ALA HIS ARG GLU GLN ILE          
SEQRES   9 D  106  GLY GLY                                                      
FORMUL   5  HOH   *375(H2 O)                                                    
HELIX    1   1 SER A    3  ASP A   19  1                                  17    
HELIX    2   2 LEU A   94  ASN A   98  5                                   5    
HELIX    3   3 THR A  108  SER A  122  1                                  15    
HELIX    4   4 GLN A  130  ASN A  140  1                                  11    
HELIX    5   5 ASN A  140  TYR A  155  1                                  16    
HELIX    6   6 SER B    3  ASP B   19  1                                  17    
HELIX    7   7 LEU B   94  ASN B   98  5                                   5    
HELIX    8   8 THR B  108  LEU B  120  1                                  13    
HELIX    9   9 GLN B  130  ASN B  140  1                                  11    
HELIX   10  10 ASN B  140  TYR B  155  1                                  16    
HELIX   11  11 LEU C 1045  GLY C 1057  1                                  13    
HELIX   12  12 GLU C 1059  ASP C 1061  5                                   3    
HELIX   13  13 LEU D 1045  GLY D 1057  1                                  13    
HELIX   14  14 GLU D 1059  ASP D 1061  5                                   3    
SHEET    1   A 4 TYR A  25  LYS A  30  0                                        
SHEET    2   A 4 MET A  36  PRO A  46 -1  O  ASP A  37   N  VAL A  29           
SHEET    3   A 4 VAL A  57  GLU A  63 -1  O  TYR A  58   N  ILE A  45           
SHEET    4   A 4 LYS A  74  LYS A  76 -1  O  LYS A  74   N  GLU A  63           
SHEET    1   B 4 TYR B  25  LYS B  30  0                                        
SHEET    2   B 4 MET B  36  PRO B  46 -1  O  LYS B  40   N  VAL B  29           
SHEET    3   B 4 VAL B  57  GLU B  63 -1  O  TYR B  58   N  ILE B  45           
SHEET    4   B 4 LYS B  74  LYS B  76 -1  O  LYS B  74   N  GLU B  63           
SHEET    1   C 5 GLU C1034  LYS C1040  0                                        
SHEET    2   C 5 HIS C1023  SER C1029 -1  N  VAL C1028   O  ILE C1035           
SHEET    3   C 5 ASP C1087  ARG C1093  1  O  ALA C1091   N  SER C1029           
SHEET    4   C 5 LEU C1063  TYR C1067 -1  N  LEU C1066   O  GLU C1090           
SHEET    5   C 5 ILE C1070  ARG C1071 -1  O  ILE C1070   N  TYR C1067           
SHEET    1   D 5 GLU D1034  LYS D1040  0                                        
SHEET    2   D 5 HIS D1023  SER D1029 -1  N  VAL D1028   O  ILE D1035           
SHEET    3   D 5 ASP D1087  ARG D1093  1  O  ALA D1091   N  SER D1029           
SHEET    4   D 5 LEU D1063  TYR D1067 -1  N  ARG D1064   O  HIS D1092           
SHEET    5   D 5 ILE D1070  ARG D1071 -1  O  ILE D1070   N  TYR D1067           
CISPEP   1 TYR A   68    PRO A   69          0         0.35                     
CISPEP   2 TYR B   68    PRO B   69          0         0.18                     
CRYST1  120.891   84.578   80.141  90.00 124.31  90.00 C 1 2 1       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      0.008272  0.000000  0.005645        0.00000                         
SCALE2      0.000000  0.011823  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015107        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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