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Database: PDB
Entry: 4GS9
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HEADER    TRANSCRIPTION                           27-AUG-12   4GS9              
TITLE     CRYSTAL STRUCTURE OF THE HIGH AFFINITY HETERODIMER OF HIF2 ALPHA AND  
TITLE    2 ARNT C-TERMINAL PAS DOMAINS IN COMPLEX WITH AN INACTIVE              
TITLE    3 BENZOXADIAZOLE ANTAGONIST                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ENDOTHELIAL PAS DOMAIN-CONTAINING PROTEIN 1;               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: HIF2 PAS-B DOMAIN, UNP RESIDUES 239-350;                   
COMPND   5 SYNONYM: EPAS-1, BASIC-HELIX-LOOP-HELIX-PAS PROTEIN MOP2, CLASS E    
COMPND   6 BASIC HELIX-LOOP-HELIX PROTEIN 73, BHLHE73, HIF-1-ALPHA-LIKE FACTOR, 
COMPND   7 HLF, HYPOXIA-INDUCIBLE FACTOR 2-ALPHA, HIF-2-ALPHA, HIF2-ALPHA,      
COMPND   8 MEMBER OF PAS PROTEIN 2, PAS DOMAIN-CONTAINING PROTEIN 2;            
COMPND   9 ENGINEERED: YES;                                                     
COMPND  10 MUTATION: YES;                                                       
COMPND  11 MOL_ID: 2;                                                           
COMPND  12 MOLECULE: ARYL HYDROCARBON RECEPTOR NUCLEAR TRANSLOCATOR;            
COMPND  13 CHAIN: B;                                                            
COMPND  14 FRAGMENT: ARNT PAS-B DOMAIN, UNP RESIDUES 356-470;                   
COMPND  15 SYNONYM: ARNT PROTEIN, CLASS E BASIC HELIX-LOOP-HELIX PROTEIN 2,     
COMPND  16 BHLHE2, DIOXIN RECEPTOR, NUCLEAR TRANSLOCATOR, HYPOXIA-INDUCIBLE     
COMPND  17 FACTOR 1-BETA, HIF-1-BETA, HIF1-BETA;                                
COMPND  18 ENGINEERED: YES;                                                     
COMPND  19 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: BHLHE73, EPAS1, HIF2, HIF2A, MOP2, PASD2;                      
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) CONDONPLUS;                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PHIS-GB1;                                 
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: ARNT, BHLHE2;                                                  
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) CONDONPLUS;                      
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PHIS-GB1                                  
KEYWDS    PAS FOLD, TRANSCRIPTION, PROTEIN-PROTEIN INTERACTIONS, NUCLEUS        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.H.SCHEUERMANN,K.H.GARDNER                                           
REVDAT   2   30-MAY-18 4GS9    1       REMARK                                   
REVDAT   1   03-APR-13 4GS9    0                                                
JRNL        AUTH   J.L.ROGERS,L.BAYEH,T.H.SCHEUERMANN,J.LONGGOOD,J.KEY,         
JRNL        AUTH 2 J.NAIDOO,L.MELITO,C.SHOKRI,D.E.FRANTZ,R.K.BRUICK,            
JRNL        AUTH 3 K.H.GARDNER,J.B.MACMILLAN,U.K.TAMBAR                         
JRNL        TITL   DEVELOPMENT OF INHIBITORS OF THE PAS-B DOMAIN OF THE HIF-2   
JRNL        TITL 2 ALPHA TRANSCRIPTION FACTOR                                   
JRNL        REF    J.MED.CHEM.                   V.  56  1739 2013              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   23363003                                                     
JRNL        DOI    10.1021/JM301847Z                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.72 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.7.3_928)                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.72                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.67                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.370                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 24715                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.175                           
REMARK   3   R VALUE            (WORKING SET) : 0.174                           
REMARK   3   FREE R VALUE                     : 0.202                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.170                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1279                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 30.6740 -  3.5770    0.98     2640   135  0.1775 0.1972        
REMARK   3     2  3.5770 -  2.8398    1.00     2614   156  0.1624 0.1781        
REMARK   3     3  2.8398 -  2.4810    1.00     2637   143  0.1713 0.2073        
REMARK   3     4  2.4810 -  2.2543    1.00     2630   125  0.1622 0.1959        
REMARK   3     5  2.2543 -  2.0927    1.00     2600   142  0.1657 0.1921        
REMARK   3     6  2.0927 -  1.9694    1.00     2607   122  0.1637 0.1956        
REMARK   3     7  1.9694 -  1.8708    0.99     2615   151  0.1810 0.2370        
REMARK   3     8  1.8708 -  1.7893    0.99     2594   135  0.2097 0.2483        
REMARK   3     9  1.7893 -  1.7205    0.97     2499   170  0.2350 0.3122        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.00                                          
REMARK   3   SHRINKAGE RADIUS   : 0.73                                          
REMARK   3   K_SOL              : 0.41                                          
REMARK   3   B_SOL              : 55.33                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.240            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.150           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.91110                                              
REMARK   3    B22 (A**2) : -3.07530                                             
REMARK   3    B33 (A**2) : 0.16430                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -0.31060                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.009           2012                                  
REMARK   3   ANGLE     :  1.196           2724                                  
REMARK   3   CHIRALITY :  0.076            281                                  
REMARK   3   PLANARITY :  0.005            349                                  
REMARK   3   DIHEDRAL  : 17.282            761                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 15                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESSEQ 0:248)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  19.2428 -52.4154   8.2445              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2151 T22:   0.3178                                     
REMARK   3      T33:   0.2880 T12:  -0.0289                                     
REMARK   3      T13:   0.0069 T23:  -0.1064                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7363 L22:   7.1131                                     
REMARK   3      L33:   7.6760 L12:  -2.4619                                     
REMARK   3      L13:  -4.0924 L23:   3.6678                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2936 S12:   0.4723 S13:  -0.6645                       
REMARK   3      S21:  -0.0629 S22:   0.1202 S23:  -0.2991                       
REMARK   3      S31:   0.6904 S32:   0.4032 S33:   0.1303                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESSEQ 249:258)                         
REMARK   3    ORIGIN FOR THE GROUP (A):  13.8207 -42.0696  17.9956              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2016 T22:   0.1426                                     
REMARK   3      T33:   0.2162 T12:  -0.0577                                     
REMARK   3      T13:  -0.0142 T23:  -0.0454                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3064 L22:   3.9142                                     
REMARK   3      L33:   7.2786 L12:  -3.9194                                     
REMARK   3      L13:  -1.7995 L23:   0.8097                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1080 S12:   0.0863 S13:  -0.0479                       
REMARK   3      S21:   0.5573 S22:  -0.2538 S23:   0.1546                       
REMARK   3      S31:  -0.3565 S32:  -0.1431 S33:   0.0996                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESSEQ 259:265)                         
REMARK   3    ORIGIN FOR THE GROUP (A):  25.1604 -49.7799  11.3740              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2098 T22:   0.2919                                     
REMARK   3      T33:   0.5210 T12:   0.0004                                     
REMARK   3      T13:  -0.0827 T23:   0.0091                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.8708 L22:   7.1712                                     
REMARK   3      L33:   9.0545 L12:   5.7300                                     
REMARK   3      L13:  -3.4357 L23:  -0.0432                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0311 S12:   0.0597 S13:  -1.4784                       
REMARK   3      S21:   0.3103 S22:  -0.1315 S23:  -1.5538                       
REMARK   3      S31:   0.6897 S32:   0.2023 S33:   0.2424                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESSEQ 266:282)                         
REMARK   3    ORIGIN FOR THE GROUP (A):  21.2152 -38.8023  14.6128              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2177 T22:   0.1740                                     
REMARK   3      T33:   0.2942 T12:  -0.0588                                     
REMARK   3      T13:  -0.1031 T23:  -0.0136                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6352 L22:   6.4980                                     
REMARK   3      L33:   4.9527 L12:   0.2876                                     
REMARK   3      L13:  -2.5802 L23:  -0.9613                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0052 S12:  -0.1712 S13:  -0.1039                       
REMARK   3      S21:   0.3967 S22:  -0.0600 S23:  -0.6780                       
REMARK   3      S31:   0.0133 S32:   0.2035 S33:   0.1194                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESSEQ 283:299)                         
REMARK   3    ORIGIN FOR THE GROUP (A):   7.0468 -35.9389   6.3199              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2004 T22:   0.1983                                     
REMARK   3      T33:   0.2951 T12:   0.0280                                     
REMARK   3      T13:  -0.0835 T23:   0.0085                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.3140 L22:   8.0992                                     
REMARK   3      L33:   8.1373 L12:   6.5347                                     
REMARK   3      L13:  -6.1514 L23:  -5.1032                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0410 S12:   0.4411 S13:   1.0861                       
REMARK   3      S21:   0.0764 S22:   0.3002 S23:   0.7905                       
REMARK   3      S31:  -0.5090 S32:  -0.6205 S33:  -0.2029                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESSEQ 300:326)                         
REMARK   3    ORIGIN FOR THE GROUP (A):  16.3238 -42.3592   5.4721              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1543 T22:   0.1771                                     
REMARK   3      T33:   0.1668 T12:  -0.0364                                     
REMARK   3      T13:  -0.0132 T23:  -0.0044                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1994 L22:   3.9517                                     
REMARK   3      L33:   4.3674 L12:  -0.0418                                     
REMARK   3      L13:  -2.5160 L23:  -0.8204                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1540 S12:   0.2194 S13:  -0.0496                       
REMARK   3      S21:  -0.2053 S22:  -0.0399 S23:  -0.3980                       
REMARK   3      S31:  -0.1346 S32:   0.1582 S33:   0.1310                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESSEQ 327:348)                         
REMARK   3    ORIGIN FOR THE GROUP (A):  13.2787 -46.5431  10.1229              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1383 T22:   0.1012                                     
REMARK   3      T33:   0.1380 T12:  -0.0217                                     
REMARK   3      T13:  -0.0277 T23:  -0.0228                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4546 L22:   6.5616                                     
REMARK   3      L33:   7.1211 L12:   0.7224                                     
REMARK   3      L13:  -1.3106 L23:  -0.1741                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0185 S12:   0.0667 S13:   0.0134                       
REMARK   3      S21:  -0.1623 S22:  -0.0866 S23:  -0.1107                       
REMARK   3      S31:  -0.1213 S32:   0.2051 S33:   0.1213                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESSEQ 360:377)                         
REMARK   3    ORIGIN FOR THE GROUP (A):   12.023  -59.607   19.556              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2027 T22:   0.1592                                     
REMARK   3      T33:   0.0991 T12:  -0.0015                                     
REMARK   3      T13:   0.0164 T23:  -0.0347                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.9565 L22:   6.6919                                     
REMARK   3      L33:   3.2721 L12:  -0.8423                                     
REMARK   3      L13:   1.7007 L23:  -1.4091                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1105 S12:   0.0790 S13:   0.0220                       
REMARK   3      S21:   0.3999 S22:   0.1600 S23:   0.0104                       
REMARK   3      S31:  -0.2692 S32:  -0.1908 S33:  -0.1035                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESSEQ 378:384)                         
REMARK   3    ORIGIN FOR THE GROUP (A):   15.599  -55.150   28.713              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1656 T22:   0.2184                                     
REMARK   3      T33:   0.1574 T12:   0.0640                                     
REMARK   3      T13:  -0.0309 T23:  -0.0128                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.7882 L22:   9.0622                                     
REMARK   3      L33:   6.5656 L12:  -0.5358                                     
REMARK   3      L13:   2.0962 L23:  -0.6283                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1618 S12:   0.1826 S13:   0.1125                       
REMARK   3      S21:  -0.3416 S22:  -0.1424 S23:   0.5249                       
REMARK   3      S31:  -0.2991 S32:  -0.6876 S33:  -0.0377                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESSEQ 385:395)                         
REMARK   3    ORIGIN FOR THE GROUP (A):   17.186  -64.699   25.931              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2008 T22:   0.3072                                     
REMARK   3      T33:   0.1829 T12:  -0.0657                                     
REMARK   3      T13:  -0.0035 T23:   0.0069                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3781 L22:   8.3962                                     
REMARK   3      L33:   7.9513 L12:  -2.3248                                     
REMARK   3      L13:   3.0683 L23:  -5.2665                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3818 S12:  -0.3274 S13:  -0.0646                       
REMARK   3      S21:  -0.4434 S22:   0.1737 S23:   0.5148                       
REMARK   3      S31:   0.7922 S32:  -1.0836 S33:  -0.4695                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESSEQ 396:417)                         
REMARK   3    ORIGIN FOR THE GROUP (A):    1.131  -67.072   21.038              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1830 T22:   0.1035                                     
REMARK   3      T33:   0.1234 T12:  -0.0294                                     
REMARK   3      T13:  -0.0137 T23:   0.0179                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8874 L22:   3.0975                                     
REMARK   3      L33:   4.9298 L12:   0.7620                                     
REMARK   3      L13:   3.0952 L23:   3.3605                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2577 S12:  -0.1541 S13:  -0.3492                       
REMARK   3      S21:   0.2232 S22:  -0.0353 S23:  -0.0387                       
REMARK   3      S31:   0.4447 S32:  -0.0293 S33:  -0.1931                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESSEQ 418:422)                         
REMARK   3    ORIGIN FOR THE GROUP (A):   -1.429  -55.295    9.218              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3512 T22:   0.3747                                     
REMARK   3      T33:   0.1932 T12:   0.0532                                     
REMARK   3      T13:  -0.0039 T23:  -0.0531                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9592 L22:   8.0831                                     
REMARK   3      L33:   2.3925 L12:  -1.9647                                     
REMARK   3      L13:   0.9082 L23:  -4.3951                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5412 S12:  -0.9604 S13:   0.4414                       
REMARK   3      S21:   1.0808 S22:  -0.4334 S23:  -0.2247                       
REMARK   3      S31:  -0.5076 S32:  -0.3757 S33:   0.8737                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESSEQ 423:446)                         
REMARK   3    ORIGIN FOR THE GROUP (A):    4.521  -60.402   26.893              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1523 T22:   0.0960                                     
REMARK   3      T33:   0.0981 T12:   0.0256                                     
REMARK   3      T13:  -0.0032 T23:   0.0152                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4056 L22:   1.7878                                     
REMARK   3      L33:   5.6460 L12:  -0.4946                                     
REMARK   3      L13:  -2.4540 L23:   0.6334                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0753 S12:   0.1142 S13:  -0.0711                       
REMARK   3      S21:   0.0319 S22:   0.1213 S23:   0.0132                       
REMARK   3      S31:  -0.1588 S32:  -0.0095 S33:  -0.1507                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESSEQ 447:455)                         
REMARK   3    ORIGIN FOR THE GROUP (A):   11.120  -58.842    1.055              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4078 T22:   0.2315                                     
REMARK   3      T33:   0.0644 T12:   0.0530                                     
REMARK   3      T13:   0.0541 T23:  -0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1211 L22:   0.8184                                     
REMARK   3      L33:   6.1141 L12:   0.8646                                     
REMARK   3      L13:   0.9470 L23:   1.6284                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0239 S12:   0.2785 S13:   0.1591                       
REMARK   3      S21:  -1.3566 S22:   0.0517 S23:   0.0677                       
REMARK   3      S31:   0.0225 S32:   0.4079 S33:  -0.0485                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESSEQ 456:468)                         
REMARK   3    ORIGIN FOR THE GROUP (A):    3.716  -55.279   24.615              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1620 T22:   0.1489                                     
REMARK   3      T33:   0.0870 T12:   0.0061                                     
REMARK   3      T13:  -0.0168 T23:  -0.0110                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3177 L22:   5.0767                                     
REMARK   3      L33:   3.2653 L12:   2.2835                                     
REMARK   3      L13:  -3.4377 L23:  -3.4380                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1369 S12:  -0.0439 S13:  -0.0493                       
REMARK   3      S21:   0.1495 S22:  -0.1808 S23:  -0.1767                       
REMARK   3      S31:  -0.5039 S32:   0.3456 S33:  -0.0283                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4GS9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-SEP-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000074572.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-OCT-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9717767                          
REMARK 200  MONOCHROMATOR                  : CUSTOM                             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 24715                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.720                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY                : 4.400                              
REMARK 200  R MERGE                    (I) : 0.03600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 36.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.72                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.75                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.28200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.300                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 3F1P                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 42.76                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.15                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 3350 50 MM BISTRIS, PH 6.0,      
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K                     
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       36.37250            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       41.52700            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       36.37250            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       41.52700            
REMARK 290   SMTRY3   4  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 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: 2350 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 10590 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH B 580  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    -2                                                      
REMARK 465     GLU A    -1                                                      
REMARK 465     ASN A   328                                                      
REMARK 465     PRO A   329                                                      
REMARK 465     ARG A   330                                                      
REMARK 465     ASN A   331                                                      
REMARK 465     LEU A   332                                                      
REMARK 465     GLN A   333                                                      
REMARK 465     LYS A   349                                                      
REMARK 465     ASN A   350                                                      
REMARK 465     GLY B   350                                                      
REMARK 465     GLU B   351                                                      
REMARK 465     PHE B   352                                                      
REMARK 465     LYS B   353                                                      
REMARK 465     GLY B   354                                                      
REMARK 465     LEU B   355                                                      
REMARK 465     ASN B   356                                                      
REMARK 465     VAL B   357                                                      
REMARK 465     CYS B   358                                                      
REMARK 465     GLN B   359                                                      
REMARK 465     GLN B   469                                                      
REMARK 465     GLU B   470                                                      
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     LYS A    1   CE   NZ                                             
REMARK 480     LYS A  299   CE   NZ                                             
REMARK 480     GLN A  301   CD   OE1  NE2                                       
REMARK 480     GLN A  335   CD   OE1  NE2                                       
REMARK 480     GLU A  346   CG   CD   OE1  OE2                                  
REMARK 480     ILE A  347   CG1  CD1                                            
REMARK 480     GLN B  389   CD                                                  
REMARK 480     LYS B  419   NZ                                                  
REMARK 480     ASN B  433   CG   OD1  ND2                                       
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   NE2  GLN A   335     O    HOH A   536              1.91            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   HZ3  LYS A   253     OE2  GLU B   370     4556     1.52            
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    MET A 252       -0.36     83.85                                   
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 B 568        DISTANCE =  6.34 ANGSTROMS                       
REMARK 525    HOH B 569        DISTANCE =  6.60 ANGSTROMS                       
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600                                                                      
REMARK 600 THE SMALL MOLECULE LIGAND BOUND TO THE HIF2ALPHA PAS-B DOMAIN IN     
REMARK 600 THIS ENTRY IS IDENTICAL TO COMPOUND (23), WHICH DESCRIBED IN THE     
REMARK 600 PRIMARY PUBLICATION ASSOCIATED WITH THIS ENTRY                       
REMARK 615                                                                      
REMARK 615 ZERO OCCUPANCY ATOM                                                  
REMARK 615 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 615 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 615 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 615 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 615   M RES C  SSEQI                                                     
REMARK 615     HOH B   576                                                      
REMARK 650                                                                      
REMARK 650 HELIX                                                                
REMARK 650 DETERMINATION METHOD: AUTHOR DETERMINED                              
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 0XB A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PE8 A 402                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4GHI   RELATED DB: PDB                                   
REMARK 900 TERNARY COMPLEX OF LIGAND JN-128-022 WITH AN ENHANCED AFFINITY HIF2  
REMARK 900 PAS-B HETERODIMER                                                    
REMARK 900 RELATED ID: 3H7W   RELATED DB: PDB                                   
REMARK 900 TERNARY COMPLEX OF LIGAND THS-017 WITH AN ENHANCED AFFINITY HIF2     
REMARK 900 PAS-B HETERODIMER                                                    
REMARK 900 RELATED ID: 3H82   RELATED DB: PDB                                   
REMARK 900 TERNARY COMPLEX OF LIGAND THS-020 WITH AN ENHANCED AFFINITY HIF2     
REMARK 900 PAS-B HETERODIMER                                                    
REMARK 900 RELATED ID: 3F1O   RELATED DB: PDB                                   
REMARK 900 TERNARY COMPLEX OF LIGAND THS-044 WITH AN ENHANCED AFFINITY HIF2     
REMARK 900 PAS-B HETERODIMER                                                    
REMARK 900 RELATED ID: 3F1N   RELATED DB: PDB                                   
REMARK 900 TERNARY COMPLEX OF CRYOSOLVENT WITH AN ENHANCED AFFINITY HIF2 PAS-B  
REMARK 900 HETERODIMER                                                          
REMARK 900 RELATED ID: 3F1P   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF AN ENHANCED AFFINITY HIF2 PAS-B HETERODIMER,    
REMARK 900 UNLIGANDED.                                                          
REMARK 900 RELATED ID: 2A24   RELATED DB: PDB                                   
REMARK 900 NMR-GUIDED MODEL OF THE WT HIF2 PAS-B HETERODIMER                    
REMARK 900 RELATED ID: 1P97   RELATED DB: PDB                                   
REMARK 900 NMR STRUCTURE OF THE HIF2ALPHA PAS-B DOMAIN.                         
REMARK 900 RELATED ID: 1X0O   RELATED DB: PDB                                   
REMARK 900 NMR STRUCTURE OF THE ARNT PAS-B DOMAIN.                              
REMARK 900 RELATED ID: 2B02   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE ARNT PAS-B DOMAIN                           
DBREF  4GS9 A  239   350  UNP    Q99814   EPAS1_HUMAN    239    350             
DBREF  4GS9 B  356   470  UNP    P27540   ARNT_HUMAN     356    470             
SEQADV 4GS9 GLY A   -2  UNP  Q99814              EXPRESSION TAG                 
SEQADV 4GS9 GLU A   -1  UNP  Q99814              EXPRESSION TAG                 
SEQADV 4GS9 PHE A    0  UNP  Q99814              EXPRESSION TAG                 
SEQADV 4GS9 LYS A    1  UNP  Q99814              EXPRESSION TAG                 
SEQADV 4GS9 GLY A    2  UNP  Q99814              EXPRESSION TAG                 
SEQADV 4GS9 GLU A  247  UNP  Q99814    ARG   247 ENGINEERED MUTATION            
SEQADV 4GS9 GLY B  350  UNP  P27540              EXPRESSION TAG                 
SEQADV 4GS9 GLU B  351  UNP  P27540              EXPRESSION TAG                 
SEQADV 4GS9 PHE B  352  UNP  P27540              EXPRESSION TAG                 
SEQADV 4GS9 LYS B  353  UNP  P27540              EXPRESSION TAG                 
SEQADV 4GS9 GLY B  354  UNP  P27540              EXPRESSION TAG                 
SEQADV 4GS9 LEU B  355  UNP  P27540              EXPRESSION TAG                 
SEQADV 4GS9 ARG B  362  UNP  P27540    GLU   362 ENGINEERED MUTATION            
SEQRES   1 A  117  GLY GLU PHE LYS GLY LEU ASP SER LYS THR PHE LEU SER          
SEQRES   2 A  117  GLU HIS SER MET ASP MET LYS PHE THR TYR CYS ASP ASP          
SEQRES   3 A  117  ARG ILE THR GLU LEU ILE GLY TYR HIS PRO GLU GLU LEU          
SEQRES   4 A  117  LEU GLY ARG SER ALA TYR GLU PHE TYR HIS ALA LEU ASP          
SEQRES   5 A  117  SER GLU ASN MET THR LYS SER HIS GLN ASN LEU CYS THR          
SEQRES   6 A  117  LYS GLY GLN VAL VAL SER GLY GLN TYR ARG MET LEU ALA          
SEQRES   7 A  117  LYS HIS GLY GLY TYR VAL TRP LEU GLU THR GLN GLY THR          
SEQRES   8 A  117  VAL ILE TYR ASN PRO ARG ASN LEU GLN PRO GLN CYS ILE          
SEQRES   9 A  117  MET CYS VAL ASN TYR VAL LEU SER GLU ILE GLU LYS ASN          
SEQRES   1 B  121  GLY GLU PHE LYS GLY LEU ASN VAL CYS GLN PRO THR ARG          
SEQRES   2 B  121  PHE ILE SER ARG HIS ASN ILE GLU GLY ILE PHE THR PHE          
SEQRES   3 B  121  VAL ASP HIS ARG CYS VAL ALA THR VAL GLY TYR GLN PRO          
SEQRES   4 B  121  GLN GLU LEU LEU GLY LYS ASN ILE VAL GLU PHE CYS HIS          
SEQRES   5 B  121  PRO GLU ASP GLN GLN LEU LEU ARG ASP SER PHE GLN GLN          
SEQRES   6 B  121  VAL VAL LYS LEU LYS GLY GLN VAL LEU SER VAL MET PHE          
SEQRES   7 B  121  ARG PHE ARG SER LYS ASN GLN GLU TRP LEU TRP MET ARG          
SEQRES   8 B  121  THR SER SER PHE THR PHE GLN ASN PRO TYR SER ASP GLU          
SEQRES   9 B  121  ILE GLU TYR ILE ILE CYS THR ASN THR ASN VAL LYS ASN          
SEQRES  10 B  121  SER SER GLN GLU                                              
HET    0XB  A 401      26                                                       
HET    PE8  A 402      59                                                       
HETNAM     0XB N-(3-FLUOROPHENYL)-4-NITRO-2,1,3-BENZOXADIAZOL-5-AMINE           
HETNAM     PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL                    
FORMUL   3  0XB    C12 H7 F N4 O3                                               
FORMUL   4  PE8    C16 H34 O9                                                   
FORMUL   5  HOH   *121(H2 O)                                                    
HELIX    1   1 LEU A  239  SER A  241  5                                   3    
HELIX    2   2 ASP A  259  GLY A  266  1                                   8    
HELIX    3   3 HIS A  268  LEU A  273  1                                   6    
HELIX    4   4 SER A  276  TYR A  281  5                                   6    
HELIX    5   6 ASP A  285  GLY A  300  1                                  16    
HELIX    6   7 ARG B  379  GLY B  385  1                                   7    
HELIX    7   8 GLN B  387  LEU B  391  5                                   5    
HELIX    8   9 ASN B  395  CYS B  400  5                                   6    
HELIX    9  10 ASP B  404  VAL B  416  1                                  13    
SHEET    1   A 5 PHE A 254  CYS A 257  0                                        
SHEET    2   A 5 THR A 243  HIS A 248 -1  N  GLU A 247   O  THR A 255           
SHEET    3   A 5 CYS A 336  VAL A 343 -1  O  CYS A 339   N  SER A 246           
SHEET    4   A 5 TYR A 316  ILE A 326 -1  N  ILE A 326   O  CYS A 336           
SHEET    5   A 5 GLN A 301  VAL A 303 -1  N  VAL A 302   O  GLY A 323           
SHEET    1   B 5 PHE A 254  CYS A 257  0                                        
SHEET    2   B 5 THR A 243  HIS A 248 -1  N  GLU A 247   O  THR A 255           
SHEET    3   B 5 CYS A 336  VAL A 343 -1  O  CYS A 339   N  SER A 246           
SHEET    4   B 5 TYR A 316  ILE A 326 -1  N  ILE A 326   O  CYS A 336           
SHEET    5   B 5 TYR A 307  LEU A 310 -1  N  TYR A 307   O  LEU A 319           
SHEET    1   C 5 PHE B 373  VAL B 376  0                                        
SHEET    2   C 5 ARG B 362  HIS B 367 -1  N  ARG B 366   O  THR B 374           
SHEET    3   C 5 TYR B 456  ASN B 463 -1  O  CYS B 459   N  SER B 365           
SHEET    4   C 5 TRP B 436  PHE B 446 -1  N  ARG B 440   O  THR B 462           
SHEET    5   C 5 LEU B 423  ARG B 430 -1  N  PHE B 427   O  MET B 439           
SITE     1 AC1 12 SER A 246  HIS A 248  MET A 252  ALA A 277                    
SITE     2 AC1 12 TYR A 281  MET A 289  SER A 292  HIS A 293                    
SITE     3 AC1 12 TYR A 307  MET A 309  THR A 321  ASN A 341                    
SITE     1 AC2  9 TYR A 278  THR A 290  HIS A 293  GLN A 294                    
SITE     2 AC2  9 THR A 298  TYR B 386  GLU B 390  LYS B 394                    
SITE     3 AC2  9 GLU B 398                                                     
CRYST1   72.745   83.054   41.075  90.00 105.78  90.00 C 1 2 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      0.013747  0.000000  0.003885        0.00000                         
SCALE2      0.000000  0.012040  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.025299        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system