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Database: PDB
Entry: 3EG1
LinkDB: 3EG1
Original site: 3EG1 
HEADER    TRANSFERASE/SIGNALING PROTEIN           10-SEP-08   3EG1              
TITLE     CRYSTAL STRUCTURE OF THE N114Q MUTANT OF ABL-SH3 DOMAIN COMPLEXED WITH
TITLE    2 A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND 
TITLE    3 INTERACTIONS                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1;               
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: SH3 DOMAIN, RESIDUES 60-121;                               
COMPND   5 SYNONYM: P150, C- ABL, ABELSON MURINE LEUKEMIA VIRAL ONCOGENE HOMOLOG
COMPND   6 1;                                                                   
COMPND   7 EC: 2.7.10.2;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MUTATION: YES;                                                       
COMPND  10 MOL_ID: 2;                                                           
COMPND  11 MOLECULE: P41 PEPTIDE;                                               
COMPND  12 CHAIN: C, D;                                                         
COMPND  13 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 STRAIN: PBAT4;                                                       
SOURCE   6 GENE: ABL1, ABL, JTK7;                                               
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PBAT4;                                     
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 SYNTHETIC: YES;                                                      
SOURCE  13 OTHER_DETAILS: THE AUTHOR STATES THAT THE P41 PEPTIDE IS A MEMBER OF 
SOURCE  14 A GROUP OF PEPTIDE LIGANDS DESIGNED TO BIND SPECIFICALLY THE ABL-SH3 
SOURCE  15 DOMAIN.                                                              
KEYWDS    BETA, SH3 DOMAIN, ATP-BINDING, CELL ADHESION, CYTOSKELETON, KINASE,   
KEYWDS   2 LIPOPROTEIN, MAGNESIUM, MANGANESE, METAL-BINDING, MYRISTATE,         
KEYWDS   3 NUCLEOTIDE-BINDING, NUCLEUS, PHOSPHOPROTEIN, PROTO-ONCOGENE, SH2     
KEYWDS   4 DOMAIN, TRANSFERASE, TYROSINE-PROTEIN KINASE, SIGNALING PROTEIN,     
KEYWDS   5 TRANSFERASE-SIGNALING PROTEIN COMPLEX                                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.CAMARA-ARTIGAS                                                      
REVDAT   3   13-JUL-11 3EG1    1       VERSN                                    
REVDAT   2   16-FEB-10 3EG1    1       JRNL                                     
REVDAT   1   15-SEP-09 3EG1    0                                                
JRNL        AUTH   A.PALENCIA,A.CAMARA-ARTIGAS,M.T.PISABARRO,J.C.MARTINEZ,      
JRNL        AUTH 2 I.LUQUE                                                      
JRNL        TITL   ROLE OF INTERFACIAL WATER MOLECULES IN PROLINE-RICH LIGAND   
JRNL        TITL 2 RECOGNITION BY THE SRC HOMOLOGY 3 DOMAIN OF ABL.             
JRNL        REF    J.BIOL.CHEM.                  V. 285  2823 2010              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   19906645                                                     
JRNL        DOI    10.1074/JBC.M109.048033                                      
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   A.CAMARA-ARTIGAS,A.PALENCIA,J.C.MARTINEZ,I.LUQUE,J.A.GAVIRA, 
REMARK   1  AUTH 2 J.M.GARCIA-RUIZ                                              
REMARK   1  TITL   CRYSTALLIZATION BY CAPILLARY COUNTER-DIFFUSION AND STRUCTURE 
REMARK   1  TITL 2 DETERMINATION OF THE N114A MUTANT OF THE SH3 DOMAIN OF ABL   
REMARK   1  TITL 3 TYROSINE KINASE COMPLEXED WITH A HIGH-AFFINITY PEPTIDE       
REMARK   1  TITL 4 LIGAND                                                       
REMARK   1  REF    ACTA CRYSTALLOGR.,SECT.D      V.  63   646 2007              
REMARK   1  REFN                   ISSN 0907-4449                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.85 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) : 1.85                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 18.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 92.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 10098                          
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) : 0.192                           
REMARK   3   R VALUE            (WORKING SET) : 0.185                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 998                             
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) : 1.85                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.90                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 474                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 69.63                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2020                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 58                           
REMARK   3   BIN FREE R VALUE                    : 0.2860                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1045                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 10                                      
REMARK   3   SOLVENT ATOMS            : 54                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : 17.69                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 16.61                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.14000                                              
REMARK   3    B22 (A**2) : -0.09000                                             
REMARK   3    B33 (A**2) : -0.05000                                             
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): 0.178         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.170         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.106         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 7.118         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.954                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.926                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1091 ; 0.012 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1500 ; 2.106 ; 1.976       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   132 ; 6.363 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    47 ;37.555 ;25.319       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   147 ;15.556 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     2 ;16.349 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   155 ; 0.151 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   862 ; 0.014 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   516 ; 0.228 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):   746 ; 0.323 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):    53 ; 0.156 ; 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):    53 ; 0.179 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    12 ; 0.189 ; 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):   690 ; 1.312 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1106 ; 1.934 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   466 ; 2.825 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   393 ; 3.849 ; 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 : 2                                 
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 1                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 2                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     64       A     104      5                      
REMARK   3           1     B     64       B     104      5                      
REMARK   3           2     A    109       A     119      5                      
REMARK   3           2     B    109       B     119      5                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  1    A    (A):    208 ; 0.170 ; 0.500           
REMARK   3   LOOSE POSITIONAL   1    A    (A):    202 ; 0.610 ; 5.000           
REMARK   3   MEDIUM THERMAL     1    A (A**2):    208 ; 0.880 ; 2.000           
REMARK   3   LOOSE THERMAL      1    A (A**2):    202 ; 1.850 ;10.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 2                                  
REMARK   3     CHAIN NAMES                    : C D                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     C      0       C      10      4                      
REMARK   3           1     D      0       D      10      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  2    C    (A):     72 ; 0.170 ; 0.500           
REMARK   3   MEDIUM THERMAL     2    C (A**2):     72 ; 0.840 ; 2.000           
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 14                                         
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    64        A    73                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.3516   8.5298 -13.5566              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1143 T22:  -0.0628                                     
REMARK   3      T33:  -0.1085 T12:   0.0021                                     
REMARK   3      T13:  -0.0304 T23:   0.0067                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.7591 L22:   9.1640                                     
REMARK   3      L33:   7.6877 L12:  -2.7481                                     
REMARK   3      L13:   0.8999 L23:   4.2004                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3111 S12:  -0.3111 S13:  -0.2955                       
REMARK   3      S21:   0.2099 S22:  -0.0843 S23:  -0.0008                       
REMARK   3      S31:   0.3968 S32:   0.2691 S33:  -0.2268                       
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    74        A    87                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.9956  12.5223  -9.4656              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0977 T22:  -0.0843                                     
REMARK   3      T33:  -0.0609 T12:  -0.0075                                     
REMARK   3      T13:   0.0329 T23:  -0.0016                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  23.4244 L22:   3.9010                                     
REMARK   3      L33:   3.9962 L12:  -5.4805                                     
REMARK   3      L13:   0.7792 L23:   1.1940                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0133 S12:  -0.0457 S13:   0.4917                       
REMARK   3      S21:   0.1098 S22:   0.0845 S23:  -0.0456                       
REMARK   3      S31:  -0.0284 S32:   0.0051 S33:  -0.0978                       
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    88        A    93                          
REMARK   3    ORIGIN FOR THE GROUP (A): -11.1521   1.6543 -13.4951              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0546 T22:  -0.0763                                     
REMARK   3      T33:   0.0755 T12:   0.0234                                     
REMARK   3      T13:   0.0287 T23:   0.0581                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  19.9043 L22:   4.1953                                     
REMARK   3      L33:  19.8202 L12:  -2.1112                                     
REMARK   3      L13:  10.1342 L23:   6.5554                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2563 S12:  -0.3230 S13:  -0.5923                       
REMARK   3      S21:   0.2549 S22:   0.2965 S23:   0.2887                       
REMARK   3      S31:   1.0282 S32:   0.3351 S33:  -0.0402                       
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    94        A    99                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.7228   9.7662 -22.0531              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0757 T22:  -0.0452                                     
REMARK   3      T33:   0.0384 T12:   0.0536                                     
REMARK   3      T13:  -0.0696 T23:   0.0048                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.6799 L22:  19.1902                                     
REMARK   3      L33:  20.5698 L12:   4.6249                                     
REMARK   3      L13:   3.5426 L23:   6.0563                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2340 S12:   0.4465 S13:  -0.0640                       
REMARK   3      S21:  -1.0319 S22:  -0.3808 S23:   1.0244                       
REMARK   3      S31:   0.3669 S32:  -0.7131 S33:   0.1468                       
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 :   A   100        A   109                          
REMARK   3    ORIGIN FOR THE GROUP (A): -11.1473   6.0147  -6.7159              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0325 T22:   0.0539                                     
REMARK   3      T33:  -0.0177 T12:   0.0697                                     
REMARK   3      T13:  -0.0209 T23:   0.0028                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  24.2608 L22:   5.3694                                     
REMARK   3      L33:  23.2022 L12:  -8.3338                                     
REMARK   3      L13:  -7.3889 L23:  -4.3350                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.7235 S12:  -1.8988 S13:  -0.1415                       
REMARK   3      S21:   0.6172 S22:   0.7593 S23:  -0.0814                       
REMARK   3      S31:   0.5885 S32:   1.3116 S33:  -0.0358                       
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 :   A   110        A   121                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.0277   6.2936 -16.9306              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0049 T22:  -0.1157                                     
REMARK   3      T33:  -0.0757 T12:  -0.0060                                     
REMARK   3      T13:   0.0079 T23:  -0.0038                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.2578 L22:   4.3163                                     
REMARK   3      L33:   3.1650 L12:  -5.8739                                     
REMARK   3      L13:   1.7039 L23:  -1.6543                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0157 S12:   0.0141 S13:  -0.0074                       
REMARK   3      S21:  -0.1553 S22:  -0.0385 S23:  -0.1895                       
REMARK   3      S31:   0.3579 S32:   0.3722 S33:   0.0542                       
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    64        B    69                          
REMARK   3    ORIGIN FOR THE GROUP (A): -31.8837   2.1533  -9.3193              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0235 T22:   0.0282                                     
REMARK   3      T33:  -0.0304 T12:   0.0305                                     
REMARK   3      T13:  -0.0683 T23:   0.0169                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.2038 L22:  17.8050                                     
REMARK   3      L33:  21.3756 L12:   2.4741                                     
REMARK   3      L13:  -4.5110 L23:  -1.5800                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1838 S12:   1.3117 S13:   0.4366                       
REMARK   3      S21:  -1.0604 S22:   0.2533 S23:  -0.1832                       
REMARK   3      S31:   0.2418 S32:  -0.4253 S33:  -0.4370                       
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    70        B    76                          
REMARK   3    ORIGIN FOR THE GROUP (A): -26.9551   3.7602   4.3758              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0883 T22:  -0.0474                                     
REMARK   3      T33:  -0.0621 T12:   0.0397                                     
REMARK   3      T13:   0.0233 T23:  -0.0765                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.6007 L22:  13.1771                                     
REMARK   3      L33:  17.0841 L12:   4.8037                                     
REMARK   3      L13:   6.1577 L23:   3.1860                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1534 S12:  -0.2600 S13:   0.5520                       
REMARK   3      S21:   0.3530 S22:  -0.0034 S23:  -0.1257                       
REMARK   3      S31:   0.4004 S32:   0.5206 S33:  -0.1500                       
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 :   B    77        B    87                          
REMARK   3    ORIGIN FOR THE GROUP (A): -26.7294   6.6380  -0.8088              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0768 T22:  -0.0857                                     
REMARK   3      T33:  -0.0404 T12:  -0.0047                                     
REMARK   3      T13:   0.0080 T23:  -0.0011                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  32.9398 L22:   3.6196                                     
REMARK   3      L33:   5.2894 L12:   0.1601                                     
REMARK   3      L13:   6.1147 L23:   0.3231                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1634 S12:  -0.2783 S13:   0.3503                       
REMARK   3      S21:  -0.0492 S22:  -0.2521 S23:   0.0674                       
REMARK   3      S31:  -0.2583 S32:   0.0234 S33:   0.0887                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    88        B    93                          
REMARK   3    ORIGIN FOR THE GROUP (A): -23.4661   1.8684 -10.6803              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0434 T22:  -0.0688                                     
REMARK   3      T33:  -0.0831 T12:  -0.0217                                     
REMARK   3      T13:  -0.0207 T23:  -0.0022                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  27.8752 L22:  30.3396                                     
REMARK   3      L33:   8.2894 L12: -24.3902                                     
REMARK   3      L13:  -1.6982 L23:  -1.5957                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2414 S12:   0.1998 S13:  -0.2677                       
REMARK   3      S21:  -0.2141 S22:   0.0700 S23:   0.3464                       
REMARK   3      S31:   0.4712 S32:  -0.2601 S33:   0.1714                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    94        B   102                          
REMARK   3    ORIGIN FOR THE GROUP (A): -19.4207  -4.2114  -3.4429              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0630 T22:  -0.0413                                     
REMARK   3      T33:  -0.0375 T12:   0.0697                                     
REMARK   3      T13:  -0.0161 T23:  -0.0013                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.4953 L22:  16.3868                                     
REMARK   3      L33:   9.6765 L12:  -3.4693                                     
REMARK   3      L13:   0.9400 L23:  -2.0236                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4396 S12:   0.2826 S13:  -0.2884                       
REMARK   3      S21:  -0.6262 S22:  -0.4457 S23:  -0.4078                       
REMARK   3      S31:   0.8835 S32:   0.7205 S33:   0.0061                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   103        B   119                          
REMARK   3    ORIGIN FOR THE GROUP (A): -26.2549   3.4366  -4.8635              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0971 T22:  -0.0836                                     
REMARK   3      T33:  -0.0742 T12:   0.0238                                     
REMARK   3      T13:  -0.0087 T23:  -0.0330                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.0967 L22:   4.0949                                     
REMARK   3      L33:   4.4336 L12:   2.8609                                     
REMARK   3      L13:  -1.2243 L23:  -2.3191                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1811 S12:   0.1605 S13:   0.3711                       
REMARK   3      S21:  -0.3058 S22:  -0.2358 S23:   0.1538                       
REMARK   3      S31:  -0.0744 S32:  -0.2244 S33:   0.0547                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C     1        C    10                          
REMARK   3    ORIGIN FOR THE GROUP (A): -11.5095  16.6731 -20.1805              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0243 T22:  -0.0730                                     
REMARK   3      T33:   0.0028 T12:   0.0073                                     
REMARK   3      T13:  -0.0301 T23:   0.0389                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.9842 L22:   6.0150                                     
REMARK   3      L33:   7.2800 L12:   5.4948                                     
REMARK   3      L13:  -5.4242 L23:  -4.5260                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1559 S12:   0.1025 S13:  -0.0869                       
REMARK   3      S21:  -0.1054 S22:  -0.2859 S23:  -0.0994                       
REMARK   3      S31:  -0.5100 S32:   0.2295 S33:   0.1300                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D     1        D    10                          
REMARK   3    ORIGIN FOR THE GROUP (A): -22.9282  -4.1184   4.6118              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0001 T22:  -0.0407                                     
REMARK   3      T33:  -0.0776 T12:   0.0694                                     
REMARK   3      T13:  -0.0210 T23:   0.0296                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1446 L22:   8.7831                                     
REMARK   3      L33:   9.3245 L12:   2.0286                                     
REMARK   3      L13:   2.6821 L23:  -3.8645                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2451 S12:  -0.5930 S13:  -0.0448                       
REMARK   3      S21:  -0.0634 S22:  -0.0277 S23:   0.3342                       
REMARK   3      S31:   0.4587 S32:  -0.3767 S33:  -0.2174                       
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 3EG1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-SEP-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB049277.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-DEC-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 3.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : BRUKER AXS MICROSTAR               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : BRUKER MICROSTAR MICRO-FOCUS       
REMARK 200  OPTICS                         : MONTEL OPTICS                      
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : BRUKER SMART 6000                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : SAINT                              
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10158                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.850                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 47.636                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.8                               
REMARK 200  DATA REDUNDANCY                : 7.600                              
REMARK 200  R MERGE                    (I) : 0.06530                            
REMARK 200  R SYM                      (I) : 0.06530                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.95                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 72.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.26                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.24260                            
REMARK 200  R SYM FOR SHELL            (I) : 0.26490                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.490                              
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 2O88                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 34.98                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.89                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2M AMMONIUM SULPHATE, 0.4 M NACL, 0.1    
REMARK 280  M SODIUM CITRATE, 10% GLYCEROL, PH 3.5, VAPOR DIFFUSION, HANGING    
REMARK 280  DROP, TEMPERATURE 288K                                              
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       22.99800            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       27.83100            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       23.81800            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       27.83100            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.99800            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       23.81800            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3                                                 
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: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1110 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 4370 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -9.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1120 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 3970 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -8.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, D                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A    59                                                      
REMARK 465     GLU A    60                                                      
REMARK 465     ASN A    61                                                      
REMARK 465     ASP A    62                                                      
REMARK 465     PRO A    63                                                      
REMARK 465     MET B    59                                                      
REMARK 465     GLU B    60                                                      
REMARK 465     ASN B    61                                                      
REMARK 465     ASP B    62                                                      
REMARK 465     PRO B    63                                                      
REMARK 465     ASN B   120                                                      
REMARK 465     SER B   121                                                      
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    ASN A 106       17.10   -146.26                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    ASN A  64        24.5      L          L   OUTSIDE RANGE           
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 ACE C 0                   
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACE D 0                   
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 2                   
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 1                   
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2O88   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE N114A MUTANT OF ABL-SH3 DOMAIN              
REMARK 900 COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND:              
REMARK 900 IMPLICATIONS FOR SH3-LIGAND INTERACTIONS                             
REMARK 900 RELATED ID: 1BBZ   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A             
REMARK 900 DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR              
REMARK 900 SH3-LIGAND INTERACTIONS                                              
REMARK 900 RELATED ID: 3EG0   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3EG2   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3EG3   RELATED DB: PDB                                   
DBREF  3EG1 A   60   121  UNP    P00519   ABL1_HUMAN      60    121             
DBREF  3EG1 B   60   121  UNP    P00519   ABL1_HUMAN      60    121             
DBREF  3EG1 C    0    10  PDB    3EG1     3EG1             0     10             
DBREF  3EG1 D    0    10  PDB    3EG1     3EG1             0     10             
SEQADV 3EG1 MET A   59  UNP  P00519              INITIATING METHIONINE          
SEQADV 3EG1 GLN A  114  UNP  P00519    ASN   114 ENGINEERED                     
SEQADV 3EG1 MET B   59  UNP  P00519              INITIATING METHIONINE          
SEQADV 3EG1 GLN B  114  UNP  P00519    ASN   114 ENGINEERED                     
SEQRES   1 A   63  MET GLU ASN ASP PRO ASN LEU PHE VAL ALA LEU TYR ASP          
SEQRES   2 A   63  PHE VAL ALA SER GLY ASP ASN THR LEU SER ILE THR LYS          
SEQRES   3 A   63  GLY GLU LYS LEU ARG VAL LEU GLY TYR ASN HIS ASN GLY          
SEQRES   4 A   63  GLU TRP CYS GLU ALA GLN THR LYS ASN GLY GLN GLY TRP          
SEQRES   5 A   63  VAL PRO SER GLN TYR ILE THR PRO VAL ASN SER                  
SEQRES   1 B   63  MET GLU ASN ASP PRO ASN LEU PHE VAL ALA LEU TYR ASP          
SEQRES   2 B   63  PHE VAL ALA SER GLY ASP ASN THR LEU SER ILE THR LYS          
SEQRES   3 B   63  GLY GLU LYS LEU ARG VAL LEU GLY TYR ASN HIS ASN GLY          
SEQRES   4 B   63  GLU TRP CYS GLU ALA GLN THR LYS ASN GLY GLN GLY TRP          
SEQRES   5 B   63  VAL PRO SER GLN TYR ILE THR PRO VAL ASN SER                  
SEQRES   1 C   11  ACE ALA PRO SER TYR SER PRO PRO PRO PRO PRO                  
SEQRES   1 D   11  ACE ALA PRO SER TYR SER PRO PRO PRO PRO PRO                  
HET    ACE  C   0       3                                                       
HET    ACE  D   0       3                                                       
HET    SO4  A   2       5                                                       
HET    SO4  B   1       5                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     SO4 SULFATE ION                                                      
FORMUL   3  ACE    2(C2 H4 O)                                                   
FORMUL   5  SO4    2(O4 S 2-)                                                   
FORMUL   7  HOH   *54(H2 O)                                                     
SHEET    1   A 5 GLY A 107  PRO A 112  0                                        
SHEET    2   A 5 TRP A  99  THR A 104 -1  N  THR A 104   O  GLY A 107           
SHEET    3   A 5 LYS A  87  TYR A  93 -1  N  LEU A  91   O  GLU A 101           
SHEET    4   A 5 LEU A  65  ALA A  68 -1  N  PHE A  66   O  LEU A  88           
SHEET    5   A 5 ILE A 116  PRO A 118 -1  O  THR A 117   N  VAL A  67           
SHEET    1   B 5 GLY B 107  PRO B 112  0                                        
SHEET    2   B 5 TRP B  99  THR B 104 -1  N  THR B 104   O  GLY B 107           
SHEET    3   B 5 LYS B  87  TYR B  93 -1  N  LEU B  91   O  GLU B 101           
SHEET    4   B 5 LEU B  65  ALA B  68 -1  N  PHE B  66   O  LEU B  88           
SHEET    5   B 5 ILE B 116  PRO B 118 -1  O  THR B 117   N  VAL B  67           
LINK         C   ACE C   0                 N   ALA C   1     1555   1555  1.34  
LINK         C   ACE D   0                 N   ALA D   1     1555   1555  1.33  
SITE     1 AC1  4 TRP A 110  ARG B  89  GLN B 103  ALA C   1                    
SITE     1 AC2  4 GLN A 103  ASN B  78  TRP B 110  ALA D   1                    
SITE     1 AC3  5 HOH A  48  ASN A  94  HIS A  95  ARG B  89                    
SITE     2 AC3  5 ALA C   1                                                     
SITE     1 AC4  3 ASN B  94  HIS B  95  HOH B 132                               
CRYST1   45.996   47.636   55.662  90.00  90.00  90.00 P 21 21 21    8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.021741  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.020993  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017966        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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