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Database: PDB
Entry: 5VAL
LinkDB: 5VAL
Original site: 5VAL 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       27-MAR-17   5VAL              
TITLE     BRAF IN COMPLEX WITH N-(3-(TERT-BUTYL)PHENYL)-4-METHYL-3-(6-          
TITLE    2 MORPHOLINOPYRIMIDIN-4-YL)BENZAMIDE                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE B-RAF;                     
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: UNP RESIDUES 445-723;                                      
COMPND   5 SYNONYM: PROTO-ONCOGENE B-RAF,P94,V-RAF MURINE SARCOMA VIRAL ONCOGENE
COMPND   6 HOMOLOG B1;                                                          
COMPND   7 EC: 2.7.11.1;                                                        
COMPND   8 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: BRAF, BRAF1, RAFB1;                                            
SOURCE   6 EXPRESSION_SYSTEM: UNIDENTIFIED BACULOVIRUS;                         
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 10469;                                      
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS                           
KEYWDS    BRAF SERINE/THREONINE-PROTEIN KINASE B-RAF, TRANSFERASE-TRANSFERASE   
KEYWDS   2 INHIBITOR COMPLEX                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.MAMO,B.A.APPLETON                                                   
REVDAT   2   05-JUL-17 5VAL    1       JRNL                                     
REVDAT   1   28-JUN-17 5VAL    0                                                
JRNL        AUTH   G.A.NISHIGUCHI,A.RICO,H.TANNER,R.J.AVERSA,B.R.TAFT,          
JRNL        AUTH 2 S.SUBRAMANIAN,L.SETTI,M.T.BURGER,L.WAN,V.TAMEZ,A.SMITH,      
JRNL        AUTH 3 Y.LOU,P.A.BARSANTI,B.A.APPLETON,M.MAMO,L.TANDESKE,I.DIX,     
JRNL        AUTH 4 J.E.TELLEW,S.HUANG,L.A.MATHEWS GRINER,V.G.COOKE,             
JRNL        AUTH 5 A.VAN ABBEMA,H.MERRITT,S.MA,K.GAMPA,F.FENG,J.YUAN,Y.WANG,    
JRNL        AUTH 6 J.R.HALING,S.VAZIRI,M.HEKMAT-NEJAD,J.M.JANSEN,V.POLYAKOV,    
JRNL        AUTH 7 R.ZANG,V.SETHURAMAN,P.AMIRI,M.SINGH,E.LEES,W.SHAO,           
JRNL        AUTH 8 D.D.STUART,M.P.DILLON,S.RAMURTHY                             
JRNL        TITL   DESIGN AND DISCOVERY OF                                      
JRNL        TITL 2 N-(2-METHYL-5'-MORPHOLINO-6'-((TETRAHYDRO-2H-PYRAN-4-YL)OXY) 
JRNL        TITL 3 -[3,3'-BIPYRIDIN]-5-YL)-3-(TRIFLUOROMETHYL)BENZAMIDE         
JRNL        TITL 4 (RAF709): A POTENT, SELECTIVE, AND EFFICACIOUS RAF INHIBITOR 
JRNL        TITL 5 TARGETING RAS MUTANT CANCERS.                                
JRNL        REF    J. MED. CHEM.                 V.  60  4869 2017              
JRNL        REFN                   ISSN 1520-4804                               
JRNL        PMID   28557458                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.6B01862                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.26 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.6                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.26                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 47.06                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 33658                          
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)  : 0.183                          
REMARK   3   R VALUE            (WORKING SET)  : 0.181                          
REMARK   3   FREE R VALUE                      : 0.217                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.120                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1724                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : 0.000                          
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 17                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.26                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.33                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 100.0                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 3013                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1980                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2847                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1970                   
REMARK   3   BIN FREE R VALUE                        : 0.2320                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.51                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 166                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : 0.000                    
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 4035                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 64                                      
REMARK   3   SOLVENT ATOMS            : 272                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 40.20                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 38.11                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.48410                                             
REMARK   3    B22 (A**2) : -1.48410                                             
REMARK   3    B33 (A**2) : 2.96810                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.260               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.230               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.183               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.215               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.179               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.947                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.924                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 4191   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 5664   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1462   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 91     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 645    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 4191   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 538    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 4990   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.06                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.25                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 15.62                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 15                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|449 - A|491 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):  -20.1134   46.4119  -15.6343           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0285 T22:   -0.0423                                    
REMARK   3     T33:   -0.0463 T12:   -0.0094                                    
REMARK   3     T13:   -0.0352 T23:    0.0267                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    3.2000 L22:    0.6060                                    
REMARK   3     L33:    1.4462 L12:    0.7447                                    
REMARK   3     L13:   -0.0129 L23:    1.2253                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0680 S12:    0.3005 S13:    0.1000                     
REMARK   3     S21:   -0.1847 S22:   -0.0823 S23:    0.2366                     
REMARK   3     S31:   -0.2341 S32:   -0.0825 S33:    0.1503                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { A|492 - A|507 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):  -15.4085   53.5913   -4.7506           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.1708 T22:   -0.0960                                    
REMARK   3     T33:   -0.0406 T12:   -0.0492                                    
REMARK   3     T13:    0.0327 T23:   -0.0777                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.9056 L22:    1.7940                                    
REMARK   3     L33:    0.4913 L12:    1.7532                                    
REMARK   3     L13:    0.3580 L23:    0.0958                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0273 S12:   -0.2106 S13:    0.2869                     
REMARK   3     S21:   -0.0442 S22:   -0.0874 S23:    0.0669                     
REMARK   3     S31:   -0.3766 S32:   -0.0074 S33:    0.1147                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: { A|508 - A|596 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):  -25.2844   37.7841   -0.2292           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0811 T22:   -0.0574                                    
REMARK   3     T33:    0.0095 T12:   -0.0071                                    
REMARK   3     T13:    0.0285 T23:   -0.0150                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.2473 L22:    1.0105                                    
REMARK   3     L33:    2.3378 L12:   -0.3882                                    
REMARK   3     L13:   -1.6861 L23:    0.3910                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.3169 S12:    0.1229 S13:   -0.2222                     
REMARK   3     S21:   -0.0007 S22:    0.1136 S23:    0.2752                     
REMARK   3     S31:    0.1798 S32:   -0.1338 S33:    0.2033                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: { A|616 - A|621 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):  -35.3782   48.6803    8.7661           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0357 T22:   -0.0386                                    
REMARK   3     T33:    0.0283 T12:    0.0523                                    
REMARK   3     T13:    0.0837 T23:    0.0065                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.7677 L22:    0.0000                                    
REMARK   3     L33:    0.0737 L12:   -0.1569                                    
REMARK   3     L13:   -0.0366 L23:   -0.2087                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0105 S12:    0.0693 S13:    0.1499                     
REMARK   3     S21:    0.0192 S22:   -0.0136 S23:    0.0092                     
REMARK   3     S31:   -0.0246 S32:   -0.0395 S33:    0.0240                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: { A|622 - A|706 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):  -35.6931   44.6616   15.7746           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0322 T22:   -0.0527                                    
REMARK   3     T33:   -0.0372 T12:    0.0467                                    
REMARK   3     T13:    0.0916 T23:    0.0564                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    4.6364 L22:    0.8809                                    
REMARK   3     L33:    1.1428 L12:   -2.2682                                    
REMARK   3     L13:   -2.3690 L23:    0.8001                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.3395 S12:   -0.3573 S13:   -0.2406                     
REMARK   3     S21:    0.2860 S22:    0.1614 S23:    0.2510                     
REMARK   3     S31:    0.1501 S32:    0.1194 S33:    0.1781                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: { A|707 - A|720 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):  -23.8784   30.1223   17.4999           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0576 T22:   -0.0032                                    
REMARK   3     T33:   -0.0622 T12:    0.1520                                    
REMARK   3     T13:    0.1520 T23:    0.0863                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0000 L22:    0.0855                                    
REMARK   3     L33:    0.0059 L12:   -2.8907                                    
REMARK   3     L13:    0.7159 L23:   -2.1701                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0314 S12:   -0.0656 S13:   -0.3042                     
REMARK   3     S21:    0.1399 S22:    0.0357 S23:   -0.0490                     
REMARK   3     S31:    0.1721 S32:   -0.0145 S33:   -0.0044                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: { B|449 - B|475 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   -3.5940   27.3071    7.6008           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0366 T22:    0.0032                                    
REMARK   3     T33:   -0.0709 T12:    0.1127                                    
REMARK   3     T13:    0.0320 T23:    0.0603                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.8554 L22:    1.5229                                    
REMARK   3     L33:    1.1393 L12:   -0.5429                                    
REMARK   3     L13:    1.0333 L23:    1.1265                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0285 S12:   -0.3218 S13:   -0.2885                     
REMARK   3     S21:    0.0736 S22:   -0.0631 S23:   -0.0608                     
REMARK   3     S31:    0.3614 S32:    0.4617 S33:    0.0915                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: { B|476 - B|491 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   -0.6966   28.1008    7.8549           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0596 T22:    0.0480                                    
REMARK   3     T33:   -0.0566 T12:    0.0745                                    
REMARK   3     T13:   -0.0177 T23:    0.0366                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.1731 L22:    1.4073                                    
REMARK   3     L33:    1.9209 L12:   -0.7726                                    
REMARK   3     L13:   -0.5571 L23:   -1.6874                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0023 S12:   -0.0522 S13:   -0.0559                     
REMARK   3     S21:    0.3347 S22:   -0.1658 S23:   -0.0142                     
REMARK   3     S31:    0.2648 S32:    0.4049 S33:    0.1635                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: { B|492 - B|507 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):    5.2919   33.0595   -2.4333           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0924 T22:    0.2191                                    
REMARK   3     T33:   -0.1516 T12:    0.0160                                    
REMARK   3     T13:    0.0455 T23:   -0.0571                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6703 L22:    1.4749                                    
REMARK   3     L33:    0.2887 L12:    2.2094                                    
REMARK   3     L13:    0.7654 L23:   -1.5236                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0235 S12:   -0.1151 S13:    0.0456                     
REMARK   3     S21:   -0.1495 S22:   -0.0228 S23:   -0.1474                     
REMARK   3     S31:    0.1197 S32:    0.4161 S33:    0.0462                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: { B|508 - B|587 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):  -10.3291   23.2064   -8.4778           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0487 T22:   -0.0393                                    
REMARK   3     T33:    0.0024 T12:    0.0068                                    
REMARK   3     T13:    0.0567 T23:   -0.0104                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.9497 L22:    1.7538                                    
REMARK   3     L33:    1.6948 L12:   -0.0140                                    
REMARK   3     L13:   -0.4652 L23:    1.0694                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0494 S12:   -0.0403 S13:   -0.1962                     
REMARK   3     S21:    0.0911 S22:   -0.0534 S23:    0.0965                     
REMARK   3     S31:    0.1627 S32:   -0.0443 S33:    0.1028                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: { B|588 - B|597 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   -9.4342   21.9451   -7.0397           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0096 T22:   -0.0532                                    
REMARK   3     T33:   -0.0021 T12:    0.0203                                    
REMARK   3     T13:    0.0249 T23:   -0.0331                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0000 L22:    3.4476                                    
REMARK   3     L33:    3.2034 L12:    0.8015                                    
REMARK   3     L13:    0.1967 L23:    0.3451                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0029 S12:   -0.0266 S13:   -0.0428                     
REMARK   3     S21:    0.2426 S22:    0.0655 S23:   -0.0306                     
REMARK   3     S31:    0.2554 S32:    0.0062 S33:   -0.0684                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: { B|615 - B|706 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   -2.1775   13.4001  -23.6134           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0587 T22:   -0.0176                                    
REMARK   3     T33:   -0.0329 T12:   -0.0127                                    
REMARK   3     T13:    0.0362 T23:   -0.0827                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.6839 L22:    3.8467                                    
REMARK   3     L33:    0.8724 L12:   -1.9292                                    
REMARK   3     L13:   -0.4514 L23:    0.9787                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0353 S12:    0.1039 S13:   -0.1582                     
REMARK   3     S21:   -0.1454 S22:   -0.1149 S23:    0.1275                     
REMARK   3     S31:   -0.0098 S32:   -0.0871 S33:    0.0797                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: { B|707 - B|721 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):  -17.5210   25.1103  -26.5782           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0264 T22:   -0.0274                                    
REMARK   3     T33:   -0.0413 T12:    0.0421                                    
REMARK   3     T13:   -0.0169 T23:   -0.0867                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.5493 L22:    0.0000                                    
REMARK   3     L33:    2.1638 L12:   -2.5406                                    
REMARK   3     L13:    2.4816 L23:   -2.2724                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0115 S12:    0.1250 S13:    0.0400                     
REMARK   3     S21:   -0.0616 S22:    0.0384 S23:    0.3077                     
REMARK   3     S31:   -0.1095 S32:   -0.0876 S33:   -0.0499                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: { A|801 - A|801 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):  -23.0911   43.6048   -5.0350           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0468 T22:   -0.0161                                    
REMARK   3     T33:   -0.0269 T12:   -0.0253                                    
REMARK   3     T13:   -0.0147 T23:    0.0123                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.1427 L22:    0.7216                                    
REMARK   3     L33:    0.3734 L12:   -1.1638                                    
REMARK   3     L13:    0.4453 L23:   -0.4784                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0089 S12:   -0.0248 S13:   -0.0301                     
REMARK   3     S21:   -0.0245 S22:    0.0229 S23:    0.0359                     
REMARK   3     S31:    0.0080 S32:   -0.0179 S33:   -0.0317                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: { B|801 - B|801 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   -4.6952   25.0539   -3.1275           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0102 T22:   -0.0082                                    
REMARK   3     T33:   -0.0007 T12:    0.0286                                    
REMARK   3     T13:   -0.0207 T23:   -0.0068                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.7819 L22:    0.7306                                    
REMARK   3     L33:    0.5875 L12:   -1.1526                                    
REMARK   3     L13:    0.9887 L23:   -0.2205                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0067 S12:    0.0139 S13:   -0.0638                     
REMARK   3     S21:   -0.0224 S22:    0.0731 S23:    0.0024                     
REMARK   3     S31:   -0.0021 S32:    0.0556 S33:   -0.0664                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5VAL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-MAR-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000227112.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-AUG-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 8.4                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00000                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.5.27                     
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 33857                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.260                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 47.060                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.6                               
REMARK 200  DATA REDUNDANCY                : 8.800                              
REMARK 200  R MERGE                    (I) : 0.14000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.26                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.38                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 8.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.14000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56.65                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.84                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM TRIS PH 8.4, 12% PEG8000, AND     
REMARK 280  100MM NACL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291.0K       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       81.76850            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       47.06050            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       47.06050            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       40.88425            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       47.06050            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       47.06050            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000      122.65275            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       47.06050            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       47.06050            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       40.88425            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       47.06050            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       47.06050            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000      122.65275            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       81.76850            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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   443                                                      
REMARK 465     SER A   444                                                      
REMARK 465     ASP A   445                                                      
REMARK 465     LEU A   597                                                      
REMARK 465     ALA A   598                                                      
REMARK 465     THR A   599                                                      
REMARK 465     VAL A   600                                                      
REMARK 465     LYS A   601                                                      
REMARK 465     SER A   602                                                      
REMARK 465     ARG A   603                                                      
REMARK 465     TRP A   604                                                      
REMARK 465     SER A   605                                                      
REMARK 465     GLY A   606                                                      
REMARK 465     SER A   607                                                      
REMARK 465     HIS A   608                                                      
REMARK 465     GLN A   609                                                      
REMARK 465     PHE A   610                                                      
REMARK 465     GLU A   611                                                      
REMARK 465     GLN A   612                                                      
REMARK 465     LEU A   613                                                      
REMARK 465     SER A   614                                                      
REMARK 465     GLY A   615                                                      
REMARK 465     GLN A   628                                                      
REMARK 465     ASP A   629                                                      
REMARK 465     LEU A   721                                                      
REMARK 465     PRO A   722                                                      
REMARK 465     LYS A   723                                                      
REMARK 465     GLY B   443                                                      
REMARK 465     SER B   444                                                      
REMARK 465     ASP B   445                                                      
REMARK 465     SER B   446                                                      
REMARK 465     SER B   447                                                      
REMARK 465     ALA B   598                                                      
REMARK 465     THR B   599                                                      
REMARK 465     VAL B   600                                                      
REMARK 465     LYS B   601                                                      
REMARK 465     SER B   602                                                      
REMARK 465     ARG B   603                                                      
REMARK 465     TRP B   604                                                      
REMARK 465     SER B   605                                                      
REMARK 465     GLY B   606                                                      
REMARK 465     SER B   607                                                      
REMARK 465     HIS B   608                                                      
REMARK 465     GLN B   609                                                      
REMARK 465     PHE B   610                                                      
REMARK 465     GLU B   611                                                      
REMARK 465     GLN B   612                                                      
REMARK 465     LEU B   613                                                      
REMARK 465     SER B   614                                                      
REMARK 465     GLN B   628                                                      
REMARK 465     ASP B   629                                                      
REMARK 465     LYS B   630                                                      
REMARK 465     PRO B   722                                                      
REMARK 465     LYS B   723                                                      
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     ASP A 449    CG   OD1  OD2                                       
REMARK 470     MET A 627    CG   SD   CE                                        
REMARK 470     LYS A 630    CG   CD   CE   NZ                                   
REMARK 470     LYS A 687    CG   CD   CE   NZ                                   
REMARK 470     ASN B 486    CG   OD1  ND2                                       
REMARK 470     ASN B 631    CG   OD1  ND2                                       
REMARK 470     LYS B 687    CG   CD   CE   NZ                                   
REMARK 470     ARG B 691    CG   CD   NE   CZ   NH1  NH2                        
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    SER A 467     -109.84     45.30                                   
REMARK 500    TRP A 476       93.09   -173.60                                   
REMARK 500    ARG A 575      -12.33     80.65                                   
REMARK 500    ASP A 576       39.29   -147.67                                   
REMARK 500    LEU A 588      -57.26   -131.26                                   
REMARK 500    ARG A 682      152.53    -48.00                                   
REMARK 500    TRP B 476       93.33   -173.66                                   
REMARK 500    ARG B 575      -12.76     81.08                                   
REMARK 500    ASP B 576       40.00   -148.12                                   
REMARK 500    LEU B 588      -57.37   -131.02                                   
REMARK 500    ARG B 682      152.55    -48.48                                   
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 92D A 801                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 92D B 801                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5VAM   RELATED DB: PDB                                   
DBREF  5VAL A  445   723  UNP    P15056   BRAF_HUMAN     445    723             
DBREF  5VAL B  445   723  UNP    P15056   BRAF_HUMAN     445    723             
SEQADV 5VAL GLY A  443  UNP  P15056              EXPRESSION TAG                 
SEQADV 5VAL SER A  444  UNP  P15056              EXPRESSION TAG                 
SEQADV 5VAL GLY B  443  UNP  P15056              EXPRESSION TAG                 
SEQADV 5VAL SER B  444  UNP  P15056              EXPRESSION TAG                 
SEQRES   1 A  281  GLY SER ASP SER SER ASP ASP TRP GLU ILE PRO ASP GLY          
SEQRES   2 A  281  GLN ILE THR VAL GLY GLN ARG ILE GLY SER GLY SER PHE          
SEQRES   3 A  281  GLY THR VAL TYR LYS GLY LYS TRP HIS GLY ASP VAL ALA          
SEQRES   4 A  281  VAL LYS MET LEU ASN VAL THR ALA PRO THR PRO GLN GLN          
SEQRES   5 A  281  LEU GLN ALA PHE LYS ASN GLU VAL GLY VAL LEU ARG LYS          
SEQRES   6 A  281  THR ARG HIS VAL ASN ILE LEU LEU PHE MET GLY TYR SER          
SEQRES   7 A  281  THR LYS PRO GLN LEU ALA ILE VAL THR GLN TRP CYS GLU          
SEQRES   8 A  281  GLY SER SER LEU TYR HIS HIS LEU HIS ILE ILE GLU THR          
SEQRES   9 A  281  LYS PHE GLU MET ILE LYS LEU ILE ASP ILE ALA ARG GLN          
SEQRES  10 A  281  THR ALA GLN GLY MET ASP TYR LEU HIS ALA LYS SER ILE          
SEQRES  11 A  281  ILE HIS ARG ASP LEU LYS SER ASN ASN ILE PHE LEU HIS          
SEQRES  12 A  281  GLU ASP LEU THR VAL LYS ILE GLY ASP PHE GLY LEU ALA          
SEQRES  13 A  281  THR VAL LYS SER ARG TRP SER GLY SER HIS GLN PHE GLU          
SEQRES  14 A  281  GLN LEU SER GLY SER ILE LEU TRP MET ALA PRO GLU VAL          
SEQRES  15 A  281  ILE ARG MET GLN ASP LYS ASN PRO TYR SER PHE GLN SER          
SEQRES  16 A  281  ASP VAL TYR ALA PHE GLY ILE VAL LEU TYR GLU LEU MET          
SEQRES  17 A  281  THR GLY GLN LEU PRO TYR SER ASN ILE ASN ASN ARG ASP          
SEQRES  18 A  281  GLN ILE ILE PHE MET VAL GLY ARG GLY TYR LEU SER PRO          
SEQRES  19 A  281  ASP LEU SER LYS VAL ARG SER ASN CYS PRO LYS ALA MET          
SEQRES  20 A  281  LYS ARG LEU MET ALA GLU CYS LEU LYS LYS LYS ARG ASP          
SEQRES  21 A  281  GLU ARG PRO LEU PHE PRO GLN ILE LEU ALA SER ILE GLU          
SEQRES  22 A  281  LEU LEU ALA ARG SER LEU PRO LYS                              
SEQRES   1 B  281  GLY SER ASP SER SER ASP ASP TRP GLU ILE PRO ASP GLY          
SEQRES   2 B  281  GLN ILE THR VAL GLY GLN ARG ILE GLY SER GLY SER PHE          
SEQRES   3 B  281  GLY THR VAL TYR LYS GLY LYS TRP HIS GLY ASP VAL ALA          
SEQRES   4 B  281  VAL LYS MET LEU ASN VAL THR ALA PRO THR PRO GLN GLN          
SEQRES   5 B  281  LEU GLN ALA PHE LYS ASN GLU VAL GLY VAL LEU ARG LYS          
SEQRES   6 B  281  THR ARG HIS VAL ASN ILE LEU LEU PHE MET GLY TYR SER          
SEQRES   7 B  281  THR LYS PRO GLN LEU ALA ILE VAL THR GLN TRP CYS GLU          
SEQRES   8 B  281  GLY SER SER LEU TYR HIS HIS LEU HIS ILE ILE GLU THR          
SEQRES   9 B  281  LYS PHE GLU MET ILE LYS LEU ILE ASP ILE ALA ARG GLN          
SEQRES  10 B  281  THR ALA GLN GLY MET ASP TYR LEU HIS ALA LYS SER ILE          
SEQRES  11 B  281  ILE HIS ARG ASP LEU LYS SER ASN ASN ILE PHE LEU HIS          
SEQRES  12 B  281  GLU ASP LEU THR VAL LYS ILE GLY ASP PHE GLY LEU ALA          
SEQRES  13 B  281  THR VAL LYS SER ARG TRP SER GLY SER HIS GLN PHE GLU          
SEQRES  14 B  281  GLN LEU SER GLY SER ILE LEU TRP MET ALA PRO GLU VAL          
SEQRES  15 B  281  ILE ARG MET GLN ASP LYS ASN PRO TYR SER PHE GLN SER          
SEQRES  16 B  281  ASP VAL TYR ALA PHE GLY ILE VAL LEU TYR GLU LEU MET          
SEQRES  17 B  281  THR GLY GLN LEU PRO TYR SER ASN ILE ASN ASN ARG ASP          
SEQRES  18 B  281  GLN ILE ILE PHE MET VAL GLY ARG GLY TYR LEU SER PRO          
SEQRES  19 B  281  ASP LEU SER LYS VAL ARG SER ASN CYS PRO LYS ALA MET          
SEQRES  20 B  281  LYS ARG LEU MET ALA GLU CYS LEU LYS LYS LYS ARG ASP          
SEQRES  21 B  281  GLU ARG PRO LEU PHE PRO GLN ILE LEU ALA SER ILE GLU          
SEQRES  22 B  281  LEU LEU ALA ARG SER LEU PRO LYS                              
HET    92D  A 801      32                                                       
HET    92D  B 801      32                                                       
HETNAM     92D N-(3-TERT-BUTYLPHENYL)-4-METHYL-3-[6-(MORPHOLIN-4-YL)            
HETNAM   2 92D  PYRIMIDIN-4-YL]BENZAMIDE                                        
FORMUL   3  92D    2(C26 H30 N4 O2)                                             
FORMUL   5  HOH   *272(H2 O)                                                    
HELIX    1 AA1 THR A  491  ARG A  506  1                                  16    
HELIX    2 AA2 LEU A  537  ILE A  543  1                                   7    
HELIX    3 AA3 GLU A  549  LYS A  570  1                                  22    
HELIX    4 AA4 SER A  616  MET A  620  5                                   5    
HELIX    5 AA5 ALA A  621  MET A  627  1                                   7    
HELIX    6 AA6 SER A  634  GLY A  652  1                                  19    
HELIX    7 AA7 ASN A  661  ARG A  671  1                                  11    
HELIX    8 AA8 ASP A  677  VAL A  681  5                                   5    
HELIX    9 AA9 PRO A  686  LEU A  697  1                                  12    
HELIX   10 AB1 LYS A  700  ARG A  704  5                                   5    
HELIX   11 AB2 LEU A  706  ARG A  719  1                                  14    
HELIX   12 AB3 THR B  491  ARG B  506  1                                  16    
HELIX   13 AB4 LEU B  537  ILE B  543  1                                   7    
HELIX   14 AB5 GLU B  549  LYS B  570  1                                  22    
HELIX   15 AB6 SER B  616  MET B  620  5                                   5    
HELIX   16 AB7 ALA B  621  MET B  627  1                                   7    
HELIX   17 AB8 SER B  634  GLY B  652  1                                  19    
HELIX   18 AB9 ASN B  661  ARG B  671  1                                  11    
HELIX   19 AC1 ASP B  677  VAL B  681  5                                   5    
HELIX   20 AC2 PRO B  686  LEU B  697  1                                  12    
HELIX   21 AC3 LYS B  700  ARG B  704  5                                   5    
HELIX   22 AC4 LEU B  706  ARG B  719  1                                  14    
SHEET    1 AA1 5 THR A 458  GLY A 466  0                                        
SHEET    2 AA1 5 GLY A 469  LYS A 475 -1  O  LYS A 473   N  GLY A 460           
SHEET    3 AA1 5 ASP A 479  MET A 484 -1  O  VAL A 480   N  GLY A 474           
SHEET    4 AA1 5 ALA A 526  GLN A 530 -1  O  ILE A 527   N  LYS A 483           
SHEET    5 AA1 5 PHE A 516  SER A 520 -1  N  MET A 517   O  VAL A 528           
SHEET    1 AA2 3 GLY A 534  SER A 536  0                                        
SHEET    2 AA2 3 ILE A 582  HIS A 585 -1  O  LEU A 584   N  SER A 535           
SHEET    3 AA2 3 THR A 589  ILE A 592 -1  O  LYS A 591   N  PHE A 583           
SHEET    1 AA3 5 THR B 458  SER B 465  0                                        
SHEET    2 AA3 5 THR B 470  LYS B 475 -1  O  LYS B 473   N  GLY B 460           
SHEET    3 AA3 5 ASP B 479  MET B 484 -1  O  VAL B 480   N  GLY B 474           
SHEET    4 AA3 5 ALA B 526  GLN B 530 -1  O  ILE B 527   N  LYS B 483           
SHEET    5 AA3 5 PHE B 516  SER B 520 -1  N  MET B 517   O  VAL B 528           
SHEET    1 AA4 3 GLY B 534  SER B 536  0                                        
SHEET    2 AA4 3 ILE B 582  HIS B 585 -1  O  LEU B 584   N  SER B 535           
SHEET    3 AA4 3 THR B 589  ILE B 592 -1  O  LYS B 591   N  PHE B 583           
CISPEP   1 LYS A  522    PRO A  523          0         2.66                     
CISPEP   2 LYS B  522    PRO B  523          0         2.80                     
SITE     1 AC1 16 VAL A 471  ALA A 481  LYS A 483  GLU A 501                    
SITE     2 AC1 16 VAL A 504  LEU A 505  LEU A 514  THR A 529                    
SITE     3 AC1 16 GLN A 530  TRP A 531  CYS A 532  HIS A 574                    
SITE     4 AC1 16 GLY A 593  ASP A 594  PHE A 595  HOH A 969                    
SITE     1 AC2 13 VAL B 471  ALA B 481  LYS B 483  GLU B 501                    
SITE     2 AC2 13 LEU B 514  THR B 529  GLN B 530  TRP B 531                    
SITE     3 AC2 13 CYS B 532  GLY B 593  ASP B 594  PHE B 595                    
SITE     4 AC2 13 HOH B 994                                                     
CRYST1   94.121   94.121  163.537  90.00  90.00  90.00 P 41 21 2    16          
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      0.010625  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010625  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006115        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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