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Entry: 2OKJ
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HEADER    LYASE                                   17-JAN-07   2OKJ              
TITLE     THE X-RAY CRYSTAL STRUCTURE OF THE 67KDA ISOFORM OF                   
TITLE    2 GLUTAMIC ACID DECARBOXYLASE (GAD67)                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLUTAMATE DECARBOXYLASE 1;                                 
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: GLUTAMATE DECARBOXYLASE 67 KDA ISOFORM, GAD-67,             
COMPND   5 67 KDA GLUTAMIC ACID DECARBOXYLASE;                                  
COMPND   6 EC: 4.1.1.15;                                                        
COMPND   7 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: GAD1, GAD, GAD67;                                              
SOURCE   6 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE;                         
SOURCE   7 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST;                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 4932;                                       
SOURCE   9 EXPRESSION_SYSTEM_STRAIN: YRD-15;                                    
SOURCE  10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  11 EXPRESSION_SYSTEM_PLASMID: PRJ                                       
KEYWDS    PLP-DEPENDENT DECARBOXYLASE, LYASE                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.M.BUCKLE,G.FENALTI,R.H.P.LAW,J.C.WHISSTOCK                          
REVDAT   3   24-FEB-09 2OKJ    1       VERSN                                    
REVDAT   2   24-APR-07 2OKJ    1       JRNL                                     
REVDAT   1   27-MAR-07 2OKJ    0                                                
JRNL        AUTH   G.FENALTI,R.H.P.LAW,A.M.BUCKLE,C.LANGENDORF,K.TUCK,          
JRNL        AUTH 2 C.J.ROSADO,N.G.FAUX,K.MAHMOOD,C.S.HAMPE,J.P.BANGA,           
JRNL        AUTH 3 M.WILCE,J.SCHMIDBERGER,J.ROSSJOHN,O.EL-KABBANI,              
JRNL        AUTH 4 R.N.PIKE,A.I.SMITH,I.R.MACKAY,M.J.ROWLEY,                    
JRNL        AUTH 5 J.C.WHISSTOCK                                                
JRNL        TITL   GABA PRODUCTION BY GLUTAMIC ACID DECARBOXYLASE IS            
JRNL        TITL 2 REGULATED BY A DYNAMIC CATALYTIC LOOP.                       
JRNL        REF    NAT.STRUCT.MOL.BIOL.          V.  14   280 2007              
JRNL        REFN                   ISSN 1545-9993                               
JRNL        PMID   17384644                                                     
JRNL        DOI    10.1038/NSMB1228                                             
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 97.13                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 93.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 42271                          
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 + TEST SET) : 0.188                           
REMARK   3   R VALUE            (WORKING SET) : 0.186                           
REMARK   3   FREE R VALUE                     : 0.222                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2118                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.30                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.36                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1955                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 62.50                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2130                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 112                          
REMARK   3   BIN FREE R VALUE                    : 0.2610                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 7919                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 36                                      
REMARK   3   SOLVENT ATOMS            : 359                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.21                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.40000                                             
REMARK   3    B22 (A**2) : 0.08000                                              
REMARK   3    B33 (A**2) : -0.88000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -2.11000                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.486         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.242         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.162         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 6.564         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.938                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.912                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  8120 ; 0.007 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES): 10980 ; 1.148 ; 1.956       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):  1003 ; 5.554 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   360 ;35.656 ;24.250       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1390 ;15.429 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    37 ;15.647 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):  1187 ; 0.084 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  6129 ; 0.003 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  4039 ; 0.189 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  5638 ; 0.299 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   488 ; 0.124 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    41 ; 0.220 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     8 ; 0.098 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  5139 ; 0.864 ; 3.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  7999 ; 1.528 ; 5.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  3435 ; 2.294 ; 7.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  2981 ; 3.534 ;10.000       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 25                                
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 1                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     98       A     106      1                      
REMARK   3           1     B     98       B     106      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   1    A    (A):     71 ; 0.020 ; 0.050           
REMARK   3   TIGHT THERMAL      1    A (A**2):     71 ; 0.050 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 2                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    113       A     138      1                      
REMARK   3           1     B    113       B     138      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   2    A    (A):    212 ; 0.010 ; 0.050           
REMARK   3   TIGHT THERMAL      2    A (A**2):    212 ; 0.040 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 3                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    139       A     149      4                      
REMARK   3           1     B    139       B     149      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  3    A    (A):     97 ; 0.180 ; 0.500           
REMARK   3   MEDIUM THERMAL     3    A (A**2):     97 ; 0.300 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 4                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    158       A     172      1                      
REMARK   3           1     B    158       B     172      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   4    A    (A):    117 ; 0.020 ; 0.050           
REMARK   3   TIGHT THERMAL      4    A (A**2):    117 ; 0.040 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 5                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    174       A     239      1                      
REMARK   3           1     B    174       B     239      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   5    A    (A):    529 ; 0.020 ; 0.050           
REMARK   3   TIGHT THERMAL      5    A (A**2):    529 ; 0.040 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 6                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    245       A     278      4                      
REMARK   3           1     B    245       B     278      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  6    A    (A):    256 ; 0.130 ; 0.500           
REMARK   3   MEDIUM THERMAL     6    A (A**2):    256 ; 0.360 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 7                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    284       A     286      4                      
REMARK   3           1     B    284       B     286      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  7    A    (A):     26 ; 0.120 ; 0.500           
REMARK   3   MEDIUM THERMAL     7    A (A**2):     26 ; 0.460 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 8                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    287       A     301      1                      
REMARK   3           1     B    287       B     301      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   8    A    (A):    111 ; 0.010 ; 0.050           
REMARK   3   TIGHT THERMAL      8    A (A**2):    111 ; 0.040 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 9                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    302       A     319      1                      
REMARK   3           1     B    302       B     319      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   9    A    (A):    137 ; 0.020 ; 0.050           
REMARK   3   TIGHT THERMAL      9    A (A**2):    137 ; 0.040 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 10                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    321       A     340      4                      
REMARK   3           1     B    321       B     340      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL 10    A    (A):    158 ; 0.190 ; 0.500           
REMARK   3   MEDIUM THERMAL    10    A (A**2):    158 ; 0.350 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 11                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    341       A     404      1                      
REMARK   3           1     B    341       B     404      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  11    A    (A):    501 ; 0.020 ; 0.050           
REMARK   3   TIGHT THERMAL     11    A (A**2):    501 ; 0.050 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 12                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    406       A     410      1                      
REMARK   3           1     B    406       B     410      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  12    A    (A):     35 ; 0.010 ; 0.050           
REMARK   3   TIGHT THERMAL     12    A (A**2):     35 ; 0.050 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 13                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    411       A     412      4                      
REMARK   3           1     B    411       B     412      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL 13    A    (A):     14 ; 0.080 ; 0.500           
REMARK   3   MEDIUM THERMAL    13    A (A**2):     14 ; 0.390 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 14                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    413       A     430      1                      
REMARK   3           1     B    413       B     430      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  14    A    (A):    131 ; 0.020 ; 0.050           
REMARK   3   TIGHT THERMAL     14    A (A**2):    131 ; 0.050 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 15                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    449       A     481      1                      
REMARK   3           1     B    449       B     481      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  15    A    (A):    270 ; 0.010 ; 0.050           
REMARK   3   TIGHT THERMAL     15    A (A**2):    270 ; 0.040 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 16                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    483       A     517      1                      
REMARK   3           1     B    483       B     517      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  16    A    (A):    296 ; 0.010 ; 0.050           
REMARK   3   TIGHT THERMAL     16    A (A**2):    296 ; 0.040 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 17                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    518       A     523      6                      
REMARK   3           1     B    518       B     523      6                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   LOOSE POSITIONAL  17    A    (A):     49 ; 0.190 ; 5.000           
REMARK   3   LOOSE THERMAL     17    A (A**2):     49 ; 3.310 ;10.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 18                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    531       A     538      4                      
REMARK   3           1     B    531       B     538      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL 18    A    (A):     62 ; 0.150 ; 0.500           
REMARK   3   MEDIUM THERMAL    18    A (A**2):     62 ; 0.320 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 19                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    539       A     555      1                      
REMARK   3           1     B    539       B     555      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  19    A    (A):    115 ; 0.010 ; 0.050           
REMARK   3   TIGHT THERMAL     19    A (A**2):    115 ; 0.030 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 20                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    556       A     566      4                      
REMARK   3           1     B    556       B     566      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL 20    A    (A):     93 ; 0.090 ; 0.500           
REMARK   3   MEDIUM THERMAL    20    A (A**2):     93 ; 0.300 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 21                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    567       A     573      1                      
REMARK   3           1     B    567       B     573      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  21    A    (A):     55 ; 0.010 ; 0.050           
REMARK   3   TIGHT THERMAL     21    A (A**2):     55 ; 0.040 ; 0.500           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 22                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    574       A     587      4                      
REMARK   3           1     B    574       B     587      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL 22    A    (A):    106 ; 0.130 ; 0.500           
REMARK   3   MEDIUM THERMAL    22    A (A**2):    106 ; 0.300 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 23                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    588       A     593      6                      
REMARK   3           1     B    588       B     593      6                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   LOOSE POSITIONAL  23    A    (A):     46 ; 0.460 ; 5.000           
REMARK   3   LOOSE THERMAL     23    A (A**2):     46 ; 1.590 ;10.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 24                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    432       A     438      6                      
REMARK   3           1     B    432       B     438      6                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   LOOSE POSITIONAL  24    A    (A):     56 ; 0.660 ; 5.000           
REMARK   3   LOOSE THERMAL     24    A (A**2):     56 ; 1.570 ;10.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 25                                 
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A    405       A     405      1                      
REMARK   3           1     B    405       B     405      1                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL  25    A    (A):     24 ; 0.300 ; 0.050           
REMARK   3   TIGHT THERMAL     25    A (A**2):     24 ; 0.060 ; 0.500           
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3  RIDING POSITIONS                                                    
REMARK   4                                                                      
REMARK   4 2OKJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-JAN-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB041250.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-APR-06                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.3                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 42284                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 97.130                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.7                               
REMARK 200  DATA REDUNDANCY                : 3.400                              
REMARK 200  R MERGE                    (I) : 0.04500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.19400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.400                              
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: 1JS3                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.83                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.23                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 18% PEG8,000, 100 MM MES, PH 6.3,        
REMARK 280  10 MM 2-MERCAPTOETHANOL AND 20 MM CACL2, VAPOR DIFFUSION,           
REMARK 280  HANGING DROP, TEMPERATURE 293K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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       31.36950            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
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 300 REMARK: THE BIOLOGICAL UNIT CORRESPONDS TO THE DIMER IN THE          
REMARK 300 ASYMMETRIC UNIT.                                                     
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 14960 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 31960 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -108.0 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 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     LEU A   594                                                      
REMARK 465     HIS A   595                                                      
REMARK 465     HIS A   596                                                      
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     THR A  93    OG1  CG2                                            
REMARK 470     SER A  96    OG                                                  
REMARK 470     LYS A 107    CG   CD   CE   NZ                                   
REMARK 470     GLU A 111    CB   CG   CD   OE1  OE2                             
REMARK 470     LYS A 130    CD   CE   NZ                                        
REMARK 470     LYS A 137    CE   NZ                                             
REMARK 470     GLU A 152    CD   OE1  OE2                                       
REMARK 470     LYS A 334    CD   CE   NZ                                        
REMARK 470     GLU A 364    CD   OE1  OE2                                       
REMARK 470     LEU A 411    CG   CD1  CD2                                       
REMARK 470     GLU A 498    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 507    CD   OE1  OE2                                       
REMARK 470     VAL A 525    CG1  CG2                                            
REMARK 470     GLN A 530    CG   CD   OE1  NE2                                  
REMARK 470     ARG A 532    NE   CZ   NH1  NH2                                  
REMARK 470     GLU A 533    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 548    CD   OE1  OE2                                       
REMARK 470     ASP A 593    CG   OD1  OD2                                       
REMARK 470     THR B  93    OG1  CG2                                            
REMARK 470     LYS B 107    CG   CD   CE   NZ                                   
REMARK 470     ASN B 108    CG   OD1  ND2                                       
REMARK 470     GLU B 111    CG   CD   OE1  OE2                                  
REMARK 470     LYS B 130    CE   NZ                                             
REMARK 470     SER B 135    OG                                                  
REMARK 470     LEU B 148    O                                                   
REMARK 470     GLU B 152    CG   CD   OE1  OE2                                  
REMARK 470     GLN B 333    CD   OE1  NE2                                       
REMARK 470     GLU B 498    CG   CD   OE1  OE2                                  
REMARK 470     GLU B 507    CD   OE1  OE2                                       
REMARK 470     SER B 528    OG                                                  
REMARK 470     GLN B 530    CG   CD   OE1  NE2                                  
REMARK 470     GLU B 533    CG   CD   OE1  OE2                                  
REMARK 470     LYS B 534    CG   CD   CE   NZ                                   
REMARK 470     GLU B 548    CG   CD   OE1  OE2                                  
REMARK 470     GLU B 585    CD   OE1  OE2                                       
REMARK 470     ASP B 593    CG   OD1  OD2                                       
REMARK 470     HIS B 596    CG   ND1  CD2  CE1  NE2                             
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   CG   ABU B  1002     C1   PLZ B  2001              2.12            
REMARK 500   CD   ABU B  1002     O4   PLZ B  2001              2.15            
REMARK 500   CG   ABU B  1002     C5   PLZ B  2001              2.18            
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  94      -95.35     55.36                                   
REMARK 500    ASN A 210       70.83     39.12                                   
REMARK 500    ALA A 219       54.63   -141.36                                   
REMARK 500    ASP A 243     -142.81     57.20                                   
REMARK 500    PRO A 321       -3.39    -59.40                                   
REMARK 500    ASP A 323      -80.42     65.12                                   
REMARK 500    PHE A 339      -14.58   -150.87                                   
REMARK 500    ALA A 345        7.04     92.63                                   
REMARK 500    VAL A 349      -65.30    -93.58                                   
REMARK 500    TYR A 434       83.18     69.03                                   
REMARK 500    LEU A 435       76.56   -170.26                                   
REMARK 500    PHE A 436       96.45     34.56                                   
REMARK 500    GLN A 437       80.89     62.60                                   
REMARK 500    ASP A 439       41.21    -95.29                                   
REMARK 500    CYS A 455      -85.05    -96.93                                   
REMARK 500    HIS A 510     -153.66   -120.88                                   
REMARK 500    VAL A 525      -75.47   -134.69                                   
REMARK 500    ASN A 564      124.60    -38.05                                   
REMARK 500    SER A 571       -4.63   -141.31                                   
REMARK 500    GLN A 592       54.43   -114.05                                   
REMARK 500    ASP B  94      -82.87    -97.62                                   
REMARK 500    GLU B 152       92.94   -163.01                                   
REMARK 500    ALA B 345        5.20     93.65                                   
REMARK 500    VAL B 349      -66.16    -95.39                                   
REMARK 500    TYR B 434      -42.74    121.99                                   
REMARK 500    GLN B 437       74.11     85.74                                   
REMARK 500    CYS B 455      -86.69    -96.36                                   
REMARK 500    HIS B 510     -153.80   -121.43                                   
REMARK 500    PRO B 526     -147.35   -100.65                                   
REMARK 500    SER B 571       -3.83   -142.06                                   
REMARK 500    ASP B 593       26.14   -143.09                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 ALA A  322     ASP A  323                   54.99                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ABU A 1001                
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ABU B 1002                
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PLZ B 2001                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2OKK   RELATED DB: PDB                                   
DBREF  2OKJ A   93   594  UNP    Q99259   DCE1_HUMAN      93    594             
DBREF  2OKJ B   93   594  UNP    Q99259   DCE1_HUMAN      93    594             
SEQADV 2OKJ LLP A  405  UNP  Q99259    LYS   405 MODIFIED RESIDUE               
SEQADV 2OKJ HIS A  595  UNP  Q99259              EXPRESSION TAG                 
SEQADV 2OKJ HIS A  596  UNP  Q99259              EXPRESSION TAG                 
SEQADV 2OKJ LLP B  405  UNP  Q99259    LYS   405 MODIFIED RESIDUE               
SEQADV 2OKJ HIS B  595  UNP  Q99259              EXPRESSION TAG                 
SEQADV 2OKJ HIS B  596  UNP  Q99259              EXPRESSION TAG                 
SEQRES   1 A  504  THR ASP PHE SER ASN LEU PHE ALA ARG ASP LEU LEU PRO          
SEQRES   2 A  504  ALA LYS ASN GLY GLU GLU GLN THR VAL GLN PHE LEU LEU          
SEQRES   3 A  504  GLU VAL VAL ASP ILE LEU LEU ASN TYR VAL ARG LYS THR          
SEQRES   4 A  504  PHE ASP ARG SER THR LYS VAL LEU ASP PHE HIS HIS PRO          
SEQRES   5 A  504  HIS GLN LEU LEU GLU GLY MET GLU GLY PHE ASN LEU GLU          
SEQRES   6 A  504  LEU SER ASP HIS PRO GLU SER LEU GLU GLN ILE LEU VAL          
SEQRES   7 A  504  ASP CYS ARG ASP THR LEU LYS TYR GLY VAL ARG THR GLY          
SEQRES   8 A  504  HIS PRO ARG PHE PHE ASN GLN LEU SER THR GLY LEU ASP          
SEQRES   9 A  504  ILE ILE GLY LEU ALA GLY GLU TRP LEU THR SER THR ALA          
SEQRES  10 A  504  ASN THR ASN MET PHE THR TYR GLU ILE ALA PRO VAL PHE          
SEQRES  11 A  504  VAL LEU MET GLU GLN ILE THR LEU LYS LYS MET ARG GLU          
SEQRES  12 A  504  ILE VAL GLY TRP SER SER LYS ASP GLY ASP GLY ILE PHE          
SEQRES  13 A  504  SER PRO GLY GLY ALA ILE SER ASN MET TYR SER ILE MET          
SEQRES  14 A  504  ALA ALA ARG TYR LYS TYR PHE PRO GLU VAL LYS THR LYS          
SEQRES  15 A  504  GLY MET ALA ALA VAL PRO LYS LEU VAL LEU PHE THR SER          
SEQRES  16 A  504  GLU GLN SER HIS TYR SER ILE LYS LYS ALA GLY ALA ALA          
SEQRES  17 A  504  LEU GLY PHE GLY THR ASP ASN VAL ILE LEU ILE LYS CYS          
SEQRES  18 A  504  ASN GLU ARG GLY LYS ILE ILE PRO ALA ASP PHE GLU ALA          
SEQRES  19 A  504  LYS ILE LEU GLU ALA LYS GLN LYS GLY TYR VAL PRO PHE          
SEQRES  20 A  504  TYR VAL ASN ALA THR ALA GLY THR THR VAL TYR GLY ALA          
SEQRES  21 A  504  PHE ASP PRO ILE GLN GLU ILE ALA ASP ILE CYS GLU LYS          
SEQRES  22 A  504  TYR ASN LEU TRP LEU HIS VAL ASP ALA ALA TRP GLY GLY          
SEQRES  23 A  504  GLY LEU LEU MET SER ARG LYS HIS ARG HIS LYS LEU ASN          
SEQRES  24 A  504  GLY ILE GLU ARG ALA ASN SER VAL THR TRP ASN PRO HIS          
SEQRES  25 A  504  LLP MET MET GLY VAL LEU LEU GLN CYS SER ALA ILE LEU          
SEQRES  26 A  504  VAL LYS GLU LYS GLY ILE LEU GLN GLY CYS ASN GLN MET          
SEQRES  27 A  504  CYS ALA GLY TYR LEU PHE GLN PRO ASP LYS GLN TYR ASP          
SEQRES  28 A  504  VAL SER TYR ASP THR GLY ASP LYS ALA ILE GLN CYS GLY          
SEQRES  29 A  504  ARG HIS VAL ASP ILE PHE LYS PHE TRP LEU MET TRP LYS          
SEQRES  30 A  504  ALA LYS GLY THR VAL GLY PHE GLU ASN GLN ILE ASN LYS          
SEQRES  31 A  504  CYS LEU GLU LEU ALA GLU TYR LEU TYR ALA LYS ILE LYS          
SEQRES  32 A  504  ASN ARG GLU GLU PHE GLU MET VAL PHE ASN GLY GLU PRO          
SEQRES  33 A  504  GLU HIS THR ASN VAL CYS PHE TRP TYR ILE PRO GLN SER          
SEQRES  34 A  504  LEU ARG GLY VAL PRO ASP SER PRO GLN ARG ARG GLU LYS          
SEQRES  35 A  504  LEU HIS LYS VAL ALA PRO LYS ILE LYS ALA LEU MET MET          
SEQRES  36 A  504  GLU SER GLY THR THR MET VAL GLY TYR GLN PRO GLN GLY          
SEQRES  37 A  504  ASP LYS ALA ASN PHE PHE ARG MET VAL ILE SER ASN PRO          
SEQRES  38 A  504  ALA ALA THR GLN SER ASP ILE ASP PHE LEU ILE GLU GLU          
SEQRES  39 A  504  ILE GLU ARG LEU GLY GLN ASP LEU HIS HIS                      
SEQRES   1 B  504  THR ASP PHE SER ASN LEU PHE ALA ARG ASP LEU LEU PRO          
SEQRES   2 B  504  ALA LYS ASN GLY GLU GLU GLN THR VAL GLN PHE LEU LEU          
SEQRES   3 B  504  GLU VAL VAL ASP ILE LEU LEU ASN TYR VAL ARG LYS THR          
SEQRES   4 B  504  PHE ASP ARG SER THR LYS VAL LEU ASP PHE HIS HIS PRO          
SEQRES   5 B  504  HIS GLN LEU LEU GLU GLY MET GLU GLY PHE ASN LEU GLU          
SEQRES   6 B  504  LEU SER ASP HIS PRO GLU SER LEU GLU GLN ILE LEU VAL          
SEQRES   7 B  504  ASP CYS ARG ASP THR LEU LYS TYR GLY VAL ARG THR GLY          
SEQRES   8 B  504  HIS PRO ARG PHE PHE ASN GLN LEU SER THR GLY LEU ASP          
SEQRES   9 B  504  ILE ILE GLY LEU ALA GLY GLU TRP LEU THR SER THR ALA          
SEQRES  10 B  504  ASN THR ASN MET PHE THR TYR GLU ILE ALA PRO VAL PHE          
SEQRES  11 B  504  VAL LEU MET GLU GLN ILE THR LEU LYS LYS MET ARG GLU          
SEQRES  12 B  504  ILE VAL GLY TRP SER SER LYS ASP GLY ASP GLY ILE PHE          
SEQRES  13 B  504  SER PRO GLY GLY ALA ILE SER ASN MET TYR SER ILE MET          
SEQRES  14 B  504  ALA ALA ARG TYR LYS TYR PHE PRO GLU VAL LYS THR LYS          
SEQRES  15 B  504  GLY MET ALA ALA VAL PRO LYS LEU VAL LEU PHE THR SER          
SEQRES  16 B  504  GLU GLN SER HIS TYR SER ILE LYS LYS ALA GLY ALA ALA          
SEQRES  17 B  504  LEU GLY PHE GLY THR ASP ASN VAL ILE LEU ILE LYS CYS          
SEQRES  18 B  504  ASN GLU ARG GLY LYS ILE ILE PRO ALA ASP PHE GLU ALA          
SEQRES  19 B  504  LYS ILE LEU GLU ALA LYS GLN LYS GLY TYR VAL PRO PHE          
SEQRES  20 B  504  TYR VAL ASN ALA THR ALA GLY THR THR VAL TYR GLY ALA          
SEQRES  21 B  504  PHE ASP PRO ILE GLN GLU ILE ALA ASP ILE CYS GLU LYS          
SEQRES  22 B  504  TYR ASN LEU TRP LEU HIS VAL ASP ALA ALA TRP GLY GLY          
SEQRES  23 B  504  GLY LEU LEU MET SER ARG LYS HIS ARG HIS LYS LEU ASN          
SEQRES  24 B  504  GLY ILE GLU ARG ALA ASN SER VAL THR TRP ASN PRO HIS          
SEQRES  25 B  504  LLP MET MET GLY VAL LEU LEU GLN CYS SER ALA ILE LEU          
SEQRES  26 B  504  VAL LYS GLU LYS GLY ILE LEU GLN GLY CYS ASN GLN MET          
SEQRES  27 B  504  CYS ALA GLY TYR LEU PHE GLN PRO ASP LYS GLN TYR ASP          
SEQRES  28 B  504  VAL SER TYR ASP THR GLY ASP LYS ALA ILE GLN CYS GLY          
SEQRES  29 B  504  ARG HIS VAL ASP ILE PHE LYS PHE TRP LEU MET TRP LYS          
SEQRES  30 B  504  ALA LYS GLY THR VAL GLY PHE GLU ASN GLN ILE ASN LYS          
SEQRES  31 B  504  CYS LEU GLU LEU ALA GLU TYR LEU TYR ALA LYS ILE LYS          
SEQRES  32 B  504  ASN ARG GLU GLU PHE GLU MET VAL PHE ASN GLY GLU PRO          
SEQRES  33 B  504  GLU HIS THR ASN VAL CYS PHE TRP TYR ILE PRO GLN SER          
SEQRES  34 B  504  LEU ARG GLY VAL PRO ASP SER PRO GLN ARG ARG GLU LYS          
SEQRES  35 B  504  LEU HIS LYS VAL ALA PRO LYS ILE LYS ALA LEU MET MET          
SEQRES  36 B  504  GLU SER GLY THR THR MET VAL GLY TYR GLN PRO GLN GLY          
SEQRES  37 B  504  ASP LYS ALA ASN PHE PHE ARG MET VAL ILE SER ASN PRO          
SEQRES  38 B  504  ALA ALA THR GLN SER ASP ILE ASP PHE LEU ILE GLU GLU          
SEQRES  39 B  504  ILE GLU ARG LEU GLY GLN ASP LEU HIS HIS                      
MODRES 2OKJ LLP A  405  LYS                                                     
MODRES 2OKJ LLP B  405  LYS                                                     
HET    LLP  A 405      24                                                       
HET    LLP  B 405      24                                                       
HET    ABU  A1001       7                                                       
HET    ABU  B1002       7                                                       
HET    PLZ  B2001      22                                                       
HETNAM     LLP 2-LYSINE(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-                
HETNAM   2 LLP  PYRIDIN-4-YLMETHANE)                                            
HETNAM     ABU GAMMA-AMINO-BUTANOIC ACID                                        
HETNAM     PLZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)                        
HETNAM   2 PLZ  METHYL]PYRIDIN-4-YL}METHYL)AMINO]BUTANOIC ACID                  
HETSYN     LLP N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE                             
HETSYN     ABU GAMMA(AMINO)-BUTYRIC ACID                                        
FORMUL   1  LLP    2(C14 H24 N3 O7 P)                                           
FORMUL   3  ABU    2(C4 H9 N O2)                                                
FORMUL   5  PLZ    C12 H19 N2 O7 P                                              
FORMUL   6  HOH   *359(H2 O)                                                    
HELIX    1   1 PHE A   99  LEU A  103  5                                   5    
HELIX    2   2 GLY A  109  PHE A  132  1                                  24    
HELIX    3   3 HIS A  143  GLU A  149  1                                   7    
HELIX    4   4 SER A  164  TYR A  178  1                                  15    
HELIX    5   5 ASP A  196  ASN A  210  1                                  15    
HELIX    6   6 ALA A  219  GLY A  238  1                                  20    
HELIX    7   7 GLY A  251  PHE A  268  1                                  18    
HELIX    8   8 GLU A  270  GLY A  275  1                                   6    
HELIX    9   9 MET A  276  VAL A  279  5                                   4    
HELIX   10  10 TYR A  292  LEU A  301  1                                  10    
HELIX   11  11 GLY A  304  ASP A  306  5                                   3    
HELIX   12  12 ILE A  320  LYS A  334  1                                  15    
HELIX   13  13 PRO A  355  ASN A  367  1                                  13    
HELIX   14  14 TRP A  376  SER A  383  5                                   8    
HELIX   15  15 HIS A  386  ASN A  391  5                                   6    
HELIX   16  16 GLY A  392  ALA A  396  5                                   5    
HELIX   17  17 GLY A  422  GLN A  429  1                                   8    
HELIX   18  18 ASP A  443  ASP A  447  5                                   5    
HELIX   19  19 THR A  448  ALA A  452  5                                   5    
HELIX   20  20 ASP A  460  LYS A  495  1                                  36    
HELIX   21  21 PRO A  519  ARG A  523  5                                   5    
HELIX   22  22 SER A  528  HIS A  536  1                                   9    
HELIX   23  23 LYS A  537  GLY A  550  1                                  14    
HELIX   24  24 THR A  576  GLN A  592  1                                  17    
HELIX   25  25 ASP B   94  LEU B   98  5                                   5    
HELIX   26  26 PHE B   99  LEU B  103  5                                   5    
HELIX   27  27 GLY B  109  PHE B  132  1                                  24    
HELIX   28  28 HIS B  143  LEU B  148  1                                   6    
HELIX   29  29 SER B  164  TYR B  178  1                                  15    
HELIX   30  30 ASP B  196  ASN B  210  1                                  15    
HELIX   31  31 ALA B  219  GLY B  238  1                                  20    
HELIX   32  32 GLY B  251  PHE B  268  1                                  18    
HELIX   33  33 GLU B  270  GLY B  275  1                                   6    
HELIX   34  34 MET B  276  VAL B  279  5                                   4    
HELIX   35  35 TYR B  292  LEU B  301  1                                  10    
HELIX   36  36 GLY B  304  ASP B  306  5                                   3    
HELIX   37  37 ILE B  320  LYS B  334  1                                  15    
HELIX   38  38 PRO B  355  ASN B  367  1                                  13    
HELIX   39  39 TRP B  376  SER B  383  5                                   8    
HELIX   40  40 HIS B  386  ASN B  391  5                                   6    
HELIX   41  41 GLY B  392  ALA B  396  5                                   5    
HELIX   42  42 GLY B  422  GLN B  429  1                                   8    
HELIX   43  43 ASP B  443  ALA B  452  5                                  10    
HELIX   44  44 ASP B  460  LYS B  495  1                                  36    
HELIX   45  45 PRO B  519  ARG B  523  5                                   5    
HELIX   46  46 SER B  528  HIS B  536  1                                   9    
HELIX   47  47 LYS B  537  GLY B  550  1                                  14    
HELIX   48  48 THR B  576  GLY B  591  1                                  16    
SHEET    1   A 5 PHE A 187  PHE A 188  0                                        
SHEET    2   A 5 MET A 553  GLN A 559  1  O  MET A 553   N  PHE A 188           
SHEET    3   A 5 LYS A 562  MET A 568 -1  O  LYS A 562   N  GLN A 559           
SHEET    4   A 5 VAL A 513  TYR A 517 -1  N  VAL A 513   O  MET A 568           
SHEET    5   A 5 PHE A 500  MET A 502 -1  N  GLU A 501   O  TRP A 516           
SHEET    1   B 7 ASP A 245  SER A 249  0                                        
SHEET    2   B 7 SER A 414  VAL A 418 -1  O  SER A 414   N  SER A 249           
SHEET    3   B 7 SER A 398  TRP A 401 -1  N  VAL A 399   O  LEU A 417           
SHEET    4   B 7 TRP A 369  ALA A 374  1  N  VAL A 372   O  SER A 398           
SHEET    5   B 7 VAL A 337  ALA A 343  1  N  PHE A 339   O  TRP A 369           
SHEET    6   B 7 LEU A 282  SER A 287  1  N  PHE A 285   O  ASN A 342           
SHEET    7   B 7 VAL A 308  ILE A 311  1  O  ILE A 309   N  LEU A 284           
SHEET    1   C 5 PHE B 187  PHE B 188  0                                        
SHEET    2   C 5 MET B 553  GLN B 559  1  O  MET B 553   N  PHE B 188           
SHEET    3   C 5 LYS B 562  MET B 568 -1  O  LYS B 562   N  GLN B 559           
SHEET    4   C 5 VAL B 513  TYR B 517 -1  N  VAL B 513   O  MET B 568           
SHEET    5   C 5 PHE B 500  MET B 502 -1  N  GLU B 501   O  TRP B 516           
SHEET    1   D 7 ASP B 245  SER B 249  0                                        
SHEET    2   D 7 SER B 414  VAL B 418 -1  O  SER B 414   N  SER B 249           
SHEET    3   D 7 SER B 398  TRP B 401 -1  N  VAL B 399   O  LEU B 417           
SHEET    4   D 7 TRP B 369  ALA B 374  1  N  VAL B 372   O  THR B 400           
SHEET    5   D 7 VAL B 337  ALA B 343  1  N  ALA B 343   O  HIS B 371           
SHEET    6   D 7 LEU B 282  SER B 287  1  N  PHE B 285   O  ASN B 342           
SHEET    7   D 7 VAL B 308  ILE B 311  1  O  ILE B 309   N  LEU B 284           
LINK         C   HIS A 404                 N   LLP A 405     1555   1555  1.33  
LINK         C   LLP A 405                 N   MET A 406     1555   1555  1.34  
LINK         C   HIS B 404                 N   LLP B 405     1555   1555  1.33  
LINK         NZ  LLP B 405                 C4ABPLZ B2001     1555   1555  1.71  
LINK         C   LLP B 405                 N   MET B 406     1555   1555  1.34  
LINK         CG  ABU B1002                 O4 BPLZ B2001     1555   1555  1.26  
LINK         CB AABU B1002                 C5  PLZ B2001     1555   1555  2.04  
CISPEP   1 LEU A  104    PRO A  105          0        10.80                     
CISPEP   2 THR A  344    ALA A  345          0        16.92                     
CISPEP   3 LEU A  411    GLN A  412          0        -1.50                     
CISPEP   4 GLY A  433    TYR A  434          0        15.26                     
CISPEP   5 TYR A  434    LEU A  435          0         8.61                     
CISPEP   6 LEU A  435    PHE A  436          0       -18.18                     
CISPEP   7 PHE A  436    GLN A  437          0       -10.68                     
CISPEP   8 ARG A  523    GLY A  524          0        -0.94                     
CISPEP   9 GLY A  524    VAL A  525          0         3.41                     
CISPEP  10 VAL A  525    PRO A  526          0       -15.24                     
CISPEP  11 LEU B  104    PRO B  105          0        10.14                     
CISPEP  12 MET B  151    GLU B  152          0        -3.32                     
CISPEP  13 GLU B  152    GLY B  153          0         0.00                     
CISPEP  14 THR B  344    ALA B  345          0        15.74                     
CISPEP  15 LEU B  411    GLN B  412          0       -10.35                     
CISPEP  16 GLY B  433    TYR B  434          0         6.60                     
CISPEP  17 PHE B  436    GLN B  437          0        13.56                     
CISPEP  18 VAL B  525    PRO B  526          0        -1.16                     
SITE     1 AC1  5 GLN A 190  LEU A 191  SER A 192  ARG A 567                    
SITE     2 AC1  5 TYR B 434                                                     
SITE     1 AC2  7 LEU A 435  ASN B 189  GLN B 190  LEU B 191                    
SITE     2 AC2  7 SER B 192  ARG B 567  PLZ B2001                               
SITE     1 AC3 20 PHE A 214  CYS A 455  GLY A 456  GLN B 190                    
SITE     2 AC3 20 LEU B 191  SER B 192  GLY B 251  GLY B 252                    
SITE     3 AC3 20 ALA B 253  HIS B 291  GLY B 346  THR B 348                    
SITE     4 AC3 20 ASP B 373  ALA B 375  ASN B 402  HIS B 404                    
SITE     5 AC3 20 LLP B 405  ABU B1002  HOH B2030  HOH B2035                    
CRYST1   84.048   62.739  101.346  90.00 106.68  90.00 P 1 21 1      4          
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      0.011898  0.000000  0.003566        0.00000                         
SCALE2      0.000000  0.015939  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010301        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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