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Entry: 4DRI
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HEADER    ISOMERASE/TRANSFERASE                   17-FEB-12   4DRI              
TITLE     CO-CRYSTAL STRUCTURE OF THE PPIASE DOMAIN OF FKBP51, RAPAMYCIN AND THE
TITLE    2 FRB FRAGMENT OF MTOR                                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FKBP5;                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: FKBP51 FK1 DOMAIN, UNP RESIDUES 1-140;                     
COMPND   5 SYNONYM: PPIASE FKBP5, 51 KDA FK506-BINDING PROTEIN, 51 KDA FKBP,    
COMPND   6 FKBP-51, 54 KDA PROGESTERONE RECEPTOR-ASSOCIATED IMMUNOPHILIN,       
COMPND   7 ANDROGEN-REGULATED PROTEIN 6, FF1 ANTIGEN, FK506-BINDING PROTEIN 5,  
COMPND   8 FKBP-5, FKBP54, P54, HSP90-BINDING IMMUNOPHILIN, ROTAMASE;           
COMPND   9 EC: 5.2.1.8;                                                         
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MOL_ID: 2;                                                           
COMPND  12 MOLECULE: SERINE/THREONINE-PROTEIN KINASE MTOR;                      
COMPND  13 CHAIN: B;                                                            
COMPND  14 FRAGMENT: FRB DOMAIN, UNP RESIDUES 2025-2114;                        
COMPND  15 SYNONYM: FK506-BINDING PROTEIN 12-RAPAMYCIN COMPLEX-ASSOCIATED       
COMPND  16 PROTEIN 1, FKBP12-RAPAMYCIN COMPLEX-ASSOCIATED PROTEIN, MAMMALIAN    
COMPND  17 TARGET OF RAPAMYCIN, MTOR, MECHANISTIC TARGET OF RAPAMYCIN, RAPAMYCIN
COMPND  18 AND FKBP12 TARGET 1, RAPAMYCIN TARGET PROTEIN 1;                     
COMPND  19 EC: 2.7.11.1;                                                        
COMPND  20 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: AIG6, FKBP5, FKBP51;                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PPROEX-HTA;                               
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: FRAP, FRAP1, FRAP2, MTOR, RAFT1, RAPT1;                        
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PPROEX-HTA                                
KEYWDS    FK-506 BINDING DOMAIN, HSP90 COCHAPERONE, IMMUNOPHILIN, PEPTIDYL-     
KEYWDS   2 PROLYL ISOMERASE, MAMMALIAN TARGET OF RAPAMYCIN, KINASE, SIGNALLING, 
KEYWDS   3 IMMUNOSUPPRESSION, CANCER, ISOMERASE-TRANSFERASE COMPLEX             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.M.MAERZ,A.BRACHER,F.HAUSCH                                          
REVDAT   2   27-MAR-13 4DRI    1       JRNL                                     
REVDAT   1   06-FEB-13 4DRI    0                                                
JRNL        AUTH   A.M.MARZ,A.K.FABIAN,C.KOZANY,A.BRACHER,F.HAUSCH              
JRNL        TITL   LARGE FK506-BINDING PROTEINS SHAPE THE PHARMACOLOGY OF       
JRNL        TITL 2 RAPAMYCIN.                                                   
JRNL        REF    MOL.CELL.BIOL.                V.  33  1357 2013              
JRNL        REFN                   ISSN 0270-7306                               
JRNL        PMID   23358420                                                     
JRNL        DOI    10.1128/MCB.00678-12                                         
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.45 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.45                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.05                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 39213                          
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) : 0.178                           
REMARK   3   R VALUE            (WORKING SET) : 0.177                           
REMARK   3   FREE R VALUE                     : 0.206                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2062                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.45                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.49                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2695                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 91.81                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2400                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 151                          
REMARK   3   BIN FREE R VALUE                    : 0.2570                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1718                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 65                                      
REMARK   3   SOLVENT ATOMS            : 223                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 18.77                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.46                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.04000                                             
REMARK   3    B22 (A**2) : -0.04000                                             
REMARK   3    B33 (A**2) : 0.08000                                              
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.069         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.071         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.044         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.294         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.968                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.956                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1911 ; 0.014 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2580 ; 1.546 ; 2.001       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   233 ; 6.778 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    82 ;30.618 ;24.390       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   345 ;13.009 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     8 ;16.590 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   266 ; 0.100 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1451 ; 0.008 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   859 ; 0.209 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  1355 ; 0.312 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   177 ; 0.129 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    50 ; 0.203 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    11 ; 0.082 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1152 ; 0.954 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1803 ; 1.435 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   854 ; 2.281 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   777 ; 3.471 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 9                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    20        A    43                          
REMARK   3    ORIGIN FOR THE GROUP (A):  34.8455  65.9335  21.2544              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0860 T22:  -0.0760                                     
REMARK   3      T33:  -0.1355 T12:   0.0274                                     
REMARK   3      T13:  -0.0211 T23:   0.0510                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7827 L22:   5.0500                                     
REMARK   3      L33:   7.7960 L12:  -2.5658                                     
REMARK   3      L13:  -5.1348 L23:   2.2414                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0275 S12:   0.2902 S13:   0.2152                       
REMARK   3      S21:  -0.1883 S22:   0.0796 S23:   0.1687                       
REMARK   3      S31:  -0.2522 S32:  -0.3925 S33:  -0.1072                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    44        A    69                          
REMARK   3    ORIGIN FOR THE GROUP (A):  39.0713  54.8549  26.2497              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1349 T22:  -0.1239                                     
REMARK   3      T33:  -0.1569 T12:   0.0114                                     
REMARK   3      T13:   0.0339 T23:   0.0064                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2036 L22:   3.7262                                     
REMARK   3      L33:   3.6289 L12:   1.8382                                     
REMARK   3      L13:   2.1205 L23:   1.1802                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1268 S12:   0.2177 S13:  -0.0691                       
REMARK   3      S21:  -0.0386 S22:   0.1042 S23:  -0.1204                       
REMARK   3      S31:  -0.0505 S32:   0.0932 S33:   0.0226                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    70        A   114                          
REMARK   3    ORIGIN FOR THE GROUP (A):  35.4805  55.2846  27.2464              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1507 T22:  -0.1111                                     
REMARK   3      T33:  -0.1490 T12:   0.0084                                     
REMARK   3      T13:  -0.0032 T23:  -0.0081                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8786 L22:   2.5668                                     
REMARK   3      L33:   3.0720 L12:   0.5031                                     
REMARK   3      L13:  -0.1535 L23:  -0.0344                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0652 S12:   0.0486 S13:  -0.1094                       
REMARK   3      S21:  -0.0698 S22:   0.0918 S23:  -0.0274                       
REMARK   3      S31:   0.0397 S32:  -0.0953 S33:  -0.0266                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   115        A   140                          
REMARK   3    ORIGIN FOR THE GROUP (A):  38.0791  56.6678  32.2343              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1310 T22:  -0.1066                                     
REMARK   3      T33:  -0.1313 T12:   0.0194                                     
REMARK   3      T13:  -0.0109 T23:  -0.0013                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6112 L22:   2.7379                                     
REMARK   3      L33:   6.3853 L12:   0.4243                                     
REMARK   3      L13:   0.9235 L23:   2.0459                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0508 S12:  -0.0984 S13:  -0.0666                       
REMARK   3      S21:   0.1874 S22:  -0.0641 S23:  -0.0674                       
REMARK   3      S31:   0.1763 S32:  -0.3625 S33:   0.0133                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  2017        B  2034                          
REMARK   3    ORIGIN FOR THE GROUP (A):  27.1857  32.3570  40.4655              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0541 T22:   0.0289                                     
REMARK   3      T33:   0.1622 T12:  -0.0631                                     
REMARK   3      T13:  -0.0216 T23:   0.0246                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.8978 L22:   9.3465                                     
REMARK   3      L33:   3.6990 L12:   2.4775                                     
REMARK   3      L13:   2.1188 L23:   1.4378                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1940 S12:   0.1930 S13:  -0.6070                       
REMARK   3      S21:   0.0571 S22:  -0.0234 S23:   0.7584                       
REMARK   3      S31:   0.4538 S32:  -0.5240 S33:  -0.1706                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  2035        B  2056                          
REMARK   3    ORIGIN FOR THE GROUP (A):  33.3731  42.4235  47.9172              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0450 T22:   0.0006                                     
REMARK   3      T33:  -0.0377 T12:   0.0267                                     
REMARK   3      T13:   0.0454 T23:   0.0366                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9168 L22:   7.5080                                     
REMARK   3      L33:   3.7775 L12:  -0.2939                                     
REMARK   3      L13:   0.3147 L23:   0.1219                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0342 S12:  -0.4333 S13:  -0.1551                       
REMARK   3      S21:   0.8580 S22:   0.1486 S23:   0.4226                       
REMARK   3      S31:  -0.1281 S32:  -0.2725 S33:  -0.1145                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  2057        B  2074                          
REMARK   3    ORIGIN FOR THE GROUP (A):  35.9234  23.2026  38.7242              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1602 T22:  -0.1025                                     
REMARK   3      T33:   0.3308 T12:  -0.0153                                     
REMARK   3      T13:  -0.0172 T23:  -0.1025                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.9152 L22:  11.8676                                     
REMARK   3      L33:   6.1100 L12:   3.5423                                     
REMARK   3      L13:  -2.0648 L23:   4.7960                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2451 S12:   0.0983 S13:  -1.2029                       
REMARK   3      S21:   0.4997 S22:  -0.0606 S23:   0.1842                       
REMARK   3      S31:   0.9537 S32:  -0.3687 S33:   0.3057                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  2075        B  2112                          
REMARK   3    ORIGIN FOR THE GROUP (A):  42.9539  39.6217  42.3499              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1267 T22:  -0.1462                                     
REMARK   3      T33:  -0.0696 T12:   0.0165                                     
REMARK   3      T13:  -0.0090 T23:  -0.0067                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1622 L22:   4.1484                                     
REMARK   3      L33:   6.4611 L12:   0.6312                                     
REMARK   3      L13:   3.6630 L23:   1.0830                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0081 S12:  -0.0396 S13:  -0.1794                       
REMARK   3      S21:   0.0292 S22:   0.0180 S23:  -0.0677                       
REMARK   3      S31:   0.1090 S32:  -0.0461 S33:  -0.0098                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   201        A   201                          
REMARK   3    ORIGIN FOR THE GROUP (A):  35.5156  49.9485  36.0279              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1261 T22:  -0.1051                                     
REMARK   3      T33:  -0.1282 T12:   0.0190                                     
REMARK   3      T13:   0.0032 T23:   0.0079                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6587 L22:   5.9961                                     
REMARK   3      L33:   5.0155 L12:  -1.1780                                     
REMARK   3      L13:  -0.9546 L23:  -1.2714                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0162 S12:  -0.2242 S13:  -0.1732                       
REMARK   3      S21:   0.1152 S22:   0.0235 S23:   0.0742                       
REMARK   3      S31:   0.1190 S32:  -0.0359 S33:  -0.0397                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 4DRI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-FEB-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB070691.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 25-SEP-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID29                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9788                             
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 : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 41315                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.450                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 67.787                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.7                               
REMARK 200  DATA REDUNDANCY                : 3.800                              
REMARK 200  R MERGE                    (I) : 0.04300                            
REMARK 200  R SYM                      (I) : 0.04300                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.45                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.53                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 93.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.37700                            
REMARK 200  R SYM FOR SHELL            (I) : 0.37700                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1FAP                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.44                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.21                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 25% PEG3350, 0.1 M NACL, 0.1M HEPES-     
REMARK 280  NAOH PH 7.5, VAPOR DIFFUSION, TEMPERATURE 293K                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
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       29.75150            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       33.89350            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       29.77700            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       33.89350            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       29.75150            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       29.77700            
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 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    -3                                                      
REMARK 465     ALA A    -2                                                      
REMARK 465     MET A    -1                                                      
REMARK 465     GLY A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     THR A     2                                                      
REMARK 465     THR A     3                                                      
REMARK 465     ASP A     4                                                      
REMARK 465     GLU A     5                                                      
REMARK 465     GLY A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     LYS A     8                                                      
REMARK 465     ASN A     9                                                      
REMARK 465     ASN A    10                                                      
REMARK 465     GLU A    11                                                      
REMARK 465     GLU A    12                                                      
REMARK 465     SER A    13                                                      
REMARK 465     PRO A    14                                                      
REMARK 465     THR A    15                                                      
REMARK 465     ALA A    16                                                      
REMARK 465     THR A    17                                                      
REMARK 465     VAL A    18                                                      
REMARK 465     ALA A    19                                                      
REMARK 465     LYS B  2113                                                      
REMARK 465     GLN B  2114                                                      
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     GLU A  44    CG   CD   OE1  OE2                                  
REMARK 470     GLU A  45    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 140    CG   CD   OE1  OE2                                  
REMARK 470     ARG B2060    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN B2063    CG   CD   OE1  NE2                                  
REMARK 470     GLN B2072    CG   CD   OE1  NE2                                  
REMARK 470     ARG B2110    CZ   NH1  NH2                                       
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   OE2  GLU B  2032     O    HOH B  2276              2.10            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG B2109   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.4 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ALA A 112     -113.71   -137.93                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 GLY A   43     GLU A   44                  136.63                    
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 RAP A 201                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4DRH   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4DRJ   RELATED DB: PDB                                   
DBREF  4DRI A    1   140  UNP    Q13451   FKBP5_HUMAN      1    140             
DBREF  4DRI B 2025  2114  UNP    P42345   MTOR_HUMAN    2025   2114             
SEQADV 4DRI GLY A   -3  UNP  Q13451              EXPRESSION TAG                 
SEQADV 4DRI ALA A   -2  UNP  Q13451              EXPRESSION TAG                 
SEQADV 4DRI MET A   -1  UNP  Q13451              EXPRESSION TAG                 
SEQADV 4DRI GLY A    0  UNP  Q13451              EXPRESSION TAG                 
SEQADV 4DRI GLY B 2017  UNP  P42345              EXPRESSION TAG                 
SEQADV 4DRI ALA B 2018  UNP  P42345              EXPRESSION TAG                 
SEQADV 4DRI MET B 2019  UNP  P42345              EXPRESSION TAG                 
SEQADV 4DRI ASP B 2020  UNP  P42345              EXPRESSION TAG                 
SEQADV 4DRI PRO B 2021  UNP  P42345              EXPRESSION TAG                 
SEQADV 4DRI GLU B 2022  UNP  P42345              EXPRESSION TAG                 
SEQADV 4DRI PHE B 2023  UNP  P42345              EXPRESSION TAG                 
SEQADV 4DRI MET B 2024  UNP  P42345              EXPRESSION TAG                 
SEQRES   1 A  144  GLY ALA MET GLY MET THR THR ASP GLU GLY ALA LYS ASN          
SEQRES   2 A  144  ASN GLU GLU SER PRO THR ALA THR VAL ALA GLU GLN GLY          
SEQRES   3 A  144  GLU ASP ILE THR SER LYS LYS ASP ARG GLY VAL LEU LYS          
SEQRES   4 A  144  ILE VAL LYS ARG VAL GLY ASN GLY GLU GLU THR PRO MET          
SEQRES   5 A  144  ILE GLY ASP LYS VAL TYR VAL HIS TYR LYS GLY LYS LEU          
SEQRES   6 A  144  SER ASN GLY LYS LYS PHE ASP SER SER HIS ASP ARG ASN          
SEQRES   7 A  144  GLU PRO PHE VAL PHE SER LEU GLY LYS GLY GLN VAL ILE          
SEQRES   8 A  144  LYS ALA TRP ASP ILE GLY VAL ALA THR MET LYS LYS GLY          
SEQRES   9 A  144  GLU ILE CYS HIS LEU LEU CYS LYS PRO GLU TYR ALA TYR          
SEQRES  10 A  144  GLY SER ALA GLY SER LEU PRO LYS ILE PRO SER ASN ALA          
SEQRES  11 A  144  THR LEU PHE PHE GLU ILE GLU LEU LEU ASP PHE LYS GLY          
SEQRES  12 A  144  GLU                                                          
SEQRES   1 B   98  GLY ALA MET ASP PRO GLU PHE MET GLU MET TRP HIS GLU          
SEQRES   2 B   98  GLY LEU GLU GLU ALA SER ARG LEU TYR PHE GLY GLU ARG          
SEQRES   3 B   98  ASN VAL LYS GLY MET PHE GLU VAL LEU GLU PRO LEU HIS          
SEQRES   4 B   98  ALA MET MET GLU ARG GLY PRO GLN THR LEU LYS GLU THR          
SEQRES   5 B   98  SER PHE ASN GLN ALA TYR GLY ARG ASP LEU MET GLU ALA          
SEQRES   6 B   98  GLN GLU TRP CYS ARG LYS TYR MET LYS SER GLY ASN VAL          
SEQRES   7 B   98  LYS ASP LEU THR GLN ALA TRP ASP LEU TYR TYR HIS VAL          
SEQRES   8 B   98  PHE ARG ARG ILE SER LYS GLN                                  
HET    RAP  A 201      65                                                       
HETNAM     RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG                                 
FORMUL   3  RAP    C51 H79 N O13                                                
FORMUL   4  HOH   *223(H2 O)                                                    
HELIX    1   1 HIS A   71  ASN A   74  5                                   4    
HELIX    2   2 ILE A   87  ALA A   95  1                                   9    
HELIX    3   3 PRO A  109  ALA A  112  5                                   4    
HELIX    4   4 GLU B 2022  GLY B 2040  1                                  19    
HELIX    5   5 ASN B 2043  GLU B 2059  1                                  17    
HELIX    6   6 THR B 2064  GLY B 2092  1                                  29    
HELIX    7   7 ASN B 2093  SER B 2112  1                                  20    
SHEET    1   A 6 GLU A  23  ASP A  24  0                                        
SHEET    2   A 6 VAL A  33  ARG A  39 -1  O  LYS A  35   N  GLU A  23           
SHEET    3   A 6 ILE A 102  CYS A 107 -1  O  ILE A 102   N  LYS A  38           
SHEET    4   A 6 LEU A 128  LYS A 138 -1  O  LEU A 128   N  CYS A 107           
SHEET    5   A 6 LYS A  52  LEU A  61 -1  N  LYS A  60   O  PHE A 129           
SHEET    6   A 6 LYS A  66  SER A  69 -1  O  PHE A  67   N  GLY A  59           
SHEET    1   B 6 GLU A  23  ASP A  24  0                                        
SHEET    2   B 6 VAL A  33  ARG A  39 -1  O  LYS A  35   N  GLU A  23           
SHEET    3   B 6 ILE A 102  CYS A 107 -1  O  ILE A 102   N  LYS A  38           
SHEET    4   B 6 LEU A 128  LYS A 138 -1  O  LEU A 128   N  CYS A 107           
SHEET    5   B 6 LYS A  52  LEU A  61 -1  N  LYS A  60   O  PHE A 129           
SHEET    6   B 6 PHE A  77  SER A  80 -1  O  PHE A  79   N  VAL A  53           
CISPEP   1 LEU A  119    PRO A  120          0         2.37                     
SITE     1 AC1 26 TYR A  57  PHE A  67  ASP A  68  ARG A  73                    
SITE     2 AC1 26 PHE A  77  GLY A  84  GLN A  85  VAL A  86                    
SITE     3 AC1 26 ILE A  87  TRP A  90  TYR A 113  ILE A 122                    
SITE     4 AC1 26 PHE A 130  HOH A 316  HOH A 353  HOH A 366                    
SITE     5 AC1 26 HOH A 386  LEU B2031  GLU B2032  SER B2035                    
SITE     6 AC1 26 PHE B2039  THR B2098  ASP B2102  TYR B2105                    
SITE     7 AC1 26 PHE B2108  HOH B2219                                          
CRYST1   59.503   59.554   67.787  90.00  90.00  90.00 P 21 21 21    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      0.016806  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.016791  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014752        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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