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Database: PDB
Entry: 1B98
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Original site: 1B98 
HEADER    HORMONE/GROWTH FACTOR                   22-FEB-99   1B98              
TITLE     NEUROTROPHIN 4 (HOMODIMER)                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTEIN (NEUROTROPHIN-4);                                  
COMPND   3 CHAIN: A, M;                                                         
COMPND   4 FRAGMENT: PRECURSOR RESIDUES 81-210;                                 
COMPND   5 SYNONYM: NT4;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 OTHER_DETAILS: SUPPLIED BY REGENERON PHARMACUTICALS                  
KEYWDS    TARGET-DERIVED SURVIVAL FACTOR, NEUROTROPHIN 4,                       
KEYWDS   2 NEUROTROPHIN 5, HORMONE/GROWTH FACTOR COMPLEX                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.C.ROBINSON,C.RADZIEJEWSKI,D.I.STUART,E.Y.JONES,S.CHOE               
REVDAT   4   24-FEB-09 1B98    1       VERSN                                    
REVDAT   3   07-JAN-00 1B98    3       SEQRES DBREF  JRNL   HEADER              
REVDAT   3 2                   3       REMARK                                   
REVDAT   2   09-MAR-99 1B98    3       JRNL                                     
REVDAT   1   26-FEB-99 1B98    0                                                
JRNL        AUTH   R.C.ROBINSON,C.RADZIEJEWSKI,G.SPRAGGON,J.GREENWALD,          
JRNL        AUTH 2 M.R.KOSTURA,L.D.BURTNICK,D.I.STUART,S.CHOE,                  
JRNL        AUTH 3 E.Y.JONES                                                    
JRNL        TITL   THE STRUCTURES OF THE NEUROTROPHIN 4 HOMODIMER AND           
JRNL        TITL 2 THE BRAIN-DERIVED NEUROTROPHIC FACTOR/NEUROTROPHIN           
JRNL        TITL 3 4 HETERODIMER REVEAL A COMMON TRK-BINDING SITE.              
JRNL        REF    PROTEIN SCI.                  V.   8  2589 1999              
JRNL        REFN                   ISSN 0961-8368                               
JRNL        PMID   10631974                                                     
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   R.C.ROBINSON,C.RADZIEJEWSKI,D.I.STUART,E.Y.JONES             
REMARK   1  TITL   STRUCTURE OF THE BRAIN-DERIVED NEUROTROPHIC                  
REMARK   1  TITL 2 FACTOR/NEUROTROPHIN 3 HETERODIMER                            
REMARK   1  REF    BIOCHEMISTRY                  V.  34  4139 1995              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   C.RADZIEJEWSKI,R.C.ROBINSON                                  
REMARK   1  TITL   HETERODIMERS OF THE NEUROTROPHIC FACTORS:                    
REMARK   1  TITL 2 FORMATION, ISOLATION, AND DIFFERENTIAL STABILITY             
REMARK   1  REF    BIOCHEMISTRY                  V.  32 13350 1993              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.75 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC                                               
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 93.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 8334                           
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) : 0.235                           
REMARK   3   R VALUE            (WORKING SET) : 0.235                           
REMARK   3   FREE R VALUE                     : 0.336                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1621                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 1                                       
REMARK   3   SOLVENT ATOMS            : 49                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 46.30                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): NULL          
REMARK   3   ESU BASED ON FREE R VALUE                       (A): NULL          
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): NULL          
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): NULL          
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   DISTANCE RESTRAINTS.                    RMS    SIGMA               
REMARK   3    BOND LENGTH                     (A) : 0.015 ; NULL                
REMARK   3    ANGLE DISTANCE                  (A) : 0.048 ; NULL                
REMARK   3    INTRAPLANAR 1-4 DISTANCE        (A) : NULL  ; NULL                
REMARK   3    H-BOND OR METAL COORDINATION    (A) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3   PLANE RESTRAINT                  (A) : NULL  ; NULL                
REMARK   3   CHIRAL-CENTER RESTRAINT       (A**3) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3   NON-BONDED CONTACT RESTRAINTS.                                     
REMARK   3    SINGLE TORSION                  (A) : NULL  ; NULL                
REMARK   3    MULTIPLE TORSION                (A) : NULL  ; NULL                
REMARK   3    H-BOND (X...Y)                  (A) : NULL  ; NULL                
REMARK   3    H-BOND (X-H...Y)                (A) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3   CONFORMATIONAL TORSION ANGLE RESTRAINTS.                           
REMARK   3    SPECIFIED                 (DEGREES) : NULL  ; NULL                
REMARK   3    PLANAR                    (DEGREES) : NULL  ; NULL                
REMARK   3    STAGGERED                 (DEGREES) : NULL  ; NULL                
REMARK   3    TRANSVERSE                (DEGREES) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1B98 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-FEB-99.                  
REMARK 100 THE RCSB ID CODE IS RCSB000520.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 6.50                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL1-5                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.970                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 7858                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.750                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.0                               
REMARK 200  DATA REDUNDANCY                : 2.500                              
REMARK 200  R MERGE                    (I) : 0.03100                            
REMARK 200  R SYM                      (I) : NULL                               
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) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NT4                                                  
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.30                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.99                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 8000, PIPES, PH 6.50                 
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       25.40000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 3020 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 11710 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -31.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, M                                  
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     1                                                      
REMARK 465     VAL A     2                                                      
REMARK 465     SER A     3                                                      
REMARK 465     GLU A     4                                                      
REMARK 465     THR A     5                                                      
REMARK 465     ALA A     6                                                      
REMARK 465     PRO A     7                                                      
REMARK 465     ALA A     8                                                      
REMARK 465     SER A     9                                                      
REMARK 465     ARG A    10                                                      
REMARK 465     ARG A    11                                                      
REMARK 465     GLY A    12                                                      
REMARK 465     PRO A    45                                                      
REMARK 465     ALA A    46                                                      
REMARK 465     ALA A    47                                                      
REMARK 465     GLY A    48                                                      
REMARK 465     GLY A    49                                                      
REMARK 465     SER A    50                                                      
REMARK 465     PRO A    51                                                      
REMARK 465     ASP A   103                                                      
REMARK 465     ALA A   104                                                      
REMARK 465     GLN A   105                                                      
REMARK 465     GLY A   106                                                      
REMARK 465     ARG A   107                                                      
REMARK 465     GLY A   128                                                      
REMARK 465     ARG A   129                                                      
REMARK 465     ALA A   130                                                      
REMARK 465     GLY M     1                                                      
REMARK 465     VAL M     2                                                      
REMARK 465     SER M     3                                                      
REMARK 465     GLU M     4                                                      
REMARK 465     THR M     5                                                      
REMARK 465     ALA M     6                                                      
REMARK 465     PRO M     7                                                      
REMARK 465     ALA M     8                                                      
REMARK 465     SER M     9                                                      
REMARK 465     ARG M    10                                                      
REMARK 465     ASN M    65                                                      
REMARK 465     ALA M    66                                                      
REMARK 465     GLU M    67                                                      
REMARK 465     THR M   127                                                      
REMARK 465     GLY M   128                                                      
REMARK 465     ARG M   129                                                      
REMARK 465     ALA M   130                                                      
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     LEU A  52    CG   CD1  CD2                                       
REMARK 470     ARG A  53    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU A  68    CG   CD   OE1  OE2                                  
REMARK 470     ARG A 126    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG M  11    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU M  68    CB   CG   CD   OE1  OE2                             
REMARK 470     ARG M 126    CG   CD   NE   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   N    ARG M   107     O    HOH M   154              2.15            
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    VAL A  16   N   -  CA  -  CB  ANGL. DEV. = -14.3 DEGREES          
REMARK 500    VAL A  16   CG1 -  CB  -  CG2 ANGL. DEV. =  10.0 DEGREES          
REMARK 500    ASP A  26   CB  -  CG  -  OD2 ANGL. DEV. =  -6.2 DEGREES          
REMARK 500    ARG A  28   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500    ARG A  28   NE  -  CZ  -  NH2 ANGL. DEV. =  -5.0 DEGREES          
REMARK 500    ARG A  53   C   -  N   -  CA  ANGL. DEV. =  16.4 DEGREES          
REMARK 500    TYR A  55   CA  -  CB  -  CG  ANGL. DEV. =  17.7 DEGREES          
REMARK 500    TYR A  55   CB  -  CG  -  CD2 ANGL. DEV. =  -3.9 DEGREES          
REMARK 500    TYR A  55   CB  -  CG  -  CD1 ANGL. DEV. =   4.7 DEGREES          
REMARK 500    ARG A  60   CD  -  NE  -  CZ  ANGL. DEV. =  16.8 DEGREES          
REMARK 500    ARG A  60   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500    ARG A  60   NE  -  CZ  -  NH2 ANGL. DEV. =  -7.6 DEGREES          
REMARK 500    GLU A  67   N   -  CA  -  CB  ANGL. DEV. =  11.8 DEGREES          
REMARK 500    ARG A  79   CD  -  NE  -  CZ  ANGL. DEV. =  14.6 DEGREES          
REMARK 500    ARG A  79   NE  -  CZ  -  NH1 ANGL. DEV. =   6.1 DEGREES          
REMARK 500    ARG A  79   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.8 DEGREES          
REMARK 500    GLY A  80   CA  -  C   -  O   ANGL. DEV. = -11.1 DEGREES          
REMARK 500    ARG A  83   CD  -  NE  -  CZ  ANGL. DEV. =  17.8 DEGREES          
REMARK 500    ARG A  83   NE  -  CZ  -  NH1 ANGL. DEV. =   4.2 DEGREES          
REMARK 500    ARG A  84   CD  -  NE  -  CZ  ANGL. DEV. =   9.6 DEGREES          
REMARK 500    ARG A  98   CD  -  NE  -  CZ  ANGL. DEV. =  21.9 DEGREES          
REMARK 500    LEU A 100   N   -  CA  -  CB  ANGL. DEV. =  12.3 DEGREES          
REMARK 500    ARG A 111   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.1 DEGREES          
REMARK 500    ARG A 114   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.0 DEGREES          
REMARK 500    SER A 125   CB  -  CA  -  C   ANGL. DEV. = -12.5 DEGREES          
REMARK 500    SER A 125   N   -  CA  -  CB  ANGL. DEV. = -13.4 DEGREES          
REMARK 500    SER A 125   N   -  CA  -  C   ANGL. DEV. =  20.6 DEGREES          
REMARK 500    ASP M  26   CB  -  CG  -  OD1 ANGL. DEV. =   9.3 DEGREES          
REMARK 500    ARG M  27   NE  -  CZ  -  NH2 ANGL. DEV. =   4.1 DEGREES          
REMARK 500    ARG M  28   NE  -  CZ  -  NH2 ANGL. DEV. =   7.1 DEGREES          
REMARK 500    ASP M  32   CB  -  CG  -  OD1 ANGL. DEV. =   8.7 DEGREES          
REMARK 500    ASP M  32   CB  -  CG  -  OD2 ANGL. DEV. =  -5.9 DEGREES          
REMARK 500    LEU M  33   CB  -  CG  -  CD1 ANGL. DEV. =  12.3 DEGREES          
REMARK 500    ARG M  36   CG  -  CD  -  NE  ANGL. DEV. =  16.6 DEGREES          
REMARK 500    ARG M  36   CD  -  NE  -  CZ  ANGL. DEV. =  18.2 DEGREES          
REMARK 500    ARG M  36   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
REMARK 500    GLU M  37   OE1 -  CD  -  OE2 ANGL. DEV. =  11.7 DEGREES          
REMARK 500    GLU M  37   O   -  C   -  N   ANGL. DEV. = -10.4 DEGREES          
REMARK 500    ARG M  79   CG  -  CD  -  NE  ANGL. DEV. =  14.1 DEGREES          
REMARK 500    ARG M  79   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.7 DEGREES          
REMARK 500    ARG M  79   NE  -  CZ  -  NH2 ANGL. DEV. =   3.0 DEGREES          
REMARK 500    ARG M  83   NE  -  CZ  -  NH1 ANGL. DEV. =   4.6 DEGREES          
REMARK 500    LYS M  91   CB  -  CA  -  C   ANGL. DEV. = -12.8 DEGREES          
REMARK 500    ARG M  98   CD  -  NE  -  CZ  ANGL. DEV. =  15.8 DEGREES          
REMARK 500    ARG M  98   NH1 -  CZ  -  NH2 ANGL. DEV. =  -9.3 DEGREES          
REMARK 500    ARG M  98   NE  -  CZ  -  NH1 ANGL. DEV. =   6.3 DEGREES          
REMARK 500    ASP M 103   CA  -  CB  -  CG  ANGL. DEV. = -20.1 DEGREES          
REMARK 500    ASP M 103   N   -  CA  -  C   ANGL. DEV. =  23.7 DEGREES          
REMARK 500    ASP M 103   CA  -  C   -  O   ANGL. DEV. =  21.8 DEGREES          
REMARK 500    ASP M 103   O   -  C   -  N   ANGL. DEV. = -19.2 DEGREES          
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      56 ANGLE DEVIATIONS.                             
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    SER A 125     -154.27   -125.48                                   
REMARK 500    ARG A 126       49.64   -174.02                                   
REMARK 500    ALA M  46       70.08   -153.06                                   
REMARK 500    PRO M  71     -167.45    -74.31                                   
REMARK 500    ASP M 103      120.18    179.96                                   
REMARK 500    ALA M 104     -140.70    161.48                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER                       
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    CYS A  17         14.46                                           
REMARK 500    SER A  21        -13.21                                           
REMARK 500    GLU M  37         12.59                                           
REMARK 500    TYR M  55         11.90                                           
REMARK 500    ALA M  99         10.49                                           
REMARK 500    ASP M 103         10.81                                           
REMARK 500    ALA M 104        -11.50                                           
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 CL A 200                  
DBREF  1B98 A    1   130  UNP    P34130   NT5_HUMAN       81    210             
DBREF  1B98 M    1   130  UNP    P34130   NT5_HUMAN       81    210             
SEQRES   1 A  130  GLY VAL SER GLU THR ALA PRO ALA SER ARG ARG GLY GLU          
SEQRES   2 A  130  LEU ALA VAL CYS ASP ALA VAL SER GLY TRP VAL THR ASP          
SEQRES   3 A  130  ARG ARG THR ALA VAL ASP LEU ARG GLY ARG GLU VAL GLU          
SEQRES   4 A  130  VAL LEU GLY GLU VAL PRO ALA ALA GLY GLY SER PRO LEU          
SEQRES   5 A  130  ARG GLN TYR PHE PHE GLU THR ARG CYS LYS ALA ASP ASN          
SEQRES   6 A  130  ALA GLU GLU GLY GLY PRO GLY ALA GLY GLY GLY GLY CYS          
SEQRES   7 A  130  ARG GLY VAL ASP ARG ARG HIS TRP VAL SER GLU CYS LYS          
SEQRES   8 A  130  ALA LYS GLN SER TYR VAL ARG ALA LEU THR ALA ASP ALA          
SEQRES   9 A  130  GLN GLY ARG VAL GLY TRP ARG TRP ILE ARG ILE ASP THR          
SEQRES  10 A  130  ALA CYS VAL CYS THR LEU LEU SER ARG THR GLY ARG ALA          
SEQRES   1 M  130  GLY VAL SER GLU THR ALA PRO ALA SER ARG ARG GLY GLU          
SEQRES   2 M  130  LEU ALA VAL CYS ASP ALA VAL SER GLY TRP VAL THR ASP          
SEQRES   3 M  130  ARG ARG THR ALA VAL ASP LEU ARG GLY ARG GLU VAL GLU          
SEQRES   4 M  130  VAL LEU GLY GLU VAL PRO ALA ALA GLY GLY SER PRO LEU          
SEQRES   5 M  130  ARG GLN TYR PHE PHE GLU THR ARG CYS LYS ALA ASP ASN          
SEQRES   6 M  130  ALA GLU GLU GLY GLY PRO GLY ALA GLY GLY GLY GLY CYS          
SEQRES   7 M  130  ARG GLY VAL ASP ARG ARG HIS TRP VAL SER GLU CYS LYS          
SEQRES   8 M  130  ALA LYS GLN SER TYR VAL ARG ALA LEU THR ALA ASP ALA          
SEQRES   9 M  130  GLN GLY ARG VAL GLY TRP ARG TRP ILE ARG ILE ASP THR          
SEQRES  10 M  130  ALA CYS VAL CYS THR LEU LEU SER ARG THR GLY ARG ALA          
HET     CL  A 200       1                                                       
HETNAM      CL CHLORIDE ION                                                     
FORMUL   3   CL    CL 1-                                                        
FORMUL   4  HOH   *49(H2 O)                                                     
SHEET    1   A 2 ALA A  19  VAL A  24  0                                        
SHEET    2   A 2 PHE A  56  CYS A  61 -1  O  PHE A  56   N  VAL A  24           
SHEET    1   B 5 THR A  29  VAL A  31  0                                        
SHEET    2   B 5 GLU A  37  VAL A  40 -1  N  VAL A  38   O  ALA A  30           
SHEET    3   B 5 SER A  88  ALA A 102 -1  N  ALA A 102   O  GLU A  39           
SHEET    4   B 5 GLY A 109  LEU A 123 -1  O  GLY A 109   N  THR A 101           
SHEET    5   B 5 LEU M  14  ALA M  15 -1  N  LEU M  14   O  LEU A 123           
SHEET    1   C 2 ALA M  19  VAL M  24  0                                        
SHEET    2   C 2 PHE M  56  CYS M  61 -1  O  PHE M  56   N  VAL M  24           
SHEET    1   D 4 THR M  29  VAL M  31  0                                        
SHEET    2   D 4 GLU M  37  VAL M  40 -1  N  VAL M  38   O  ALA M  30           
SHEET    3   D 4 VAL M  87  ALA M 102 -1  N  ALA M 102   O  GLU M  39           
SHEET    4   D 4 VAL M 108  SER M 125 -1  O  GLY M 109   N  THR M 101           
SHEET    1   E 2 GLU M  43  VAL M  44  0                                        
SHEET    2   E 2 LEU M  52  ARG M  53 -1  N  LEU M  52   O  VAL M  44           
SSBOND   1 CYS A   17    CYS A   90                          1555   1555  2.02  
SSBOND   2 CYS A   61    CYS A  119                          1555   1555  2.04  
SSBOND   3 CYS A   78    CYS A  121                          1555   1555  2.08  
SSBOND   4 CYS M   17    CYS M   90                          1555   1555  1.99  
SSBOND   5 CYS M   61    CYS M  119                          1555   1555  2.48  
SSBOND   6 CYS M   78    CYS M  121                          1555   1555  2.35  
SITE     1 AC1  3 CYS A 121  CYS M 121  HOH M 134                               
CRYST1   43.800   50.800   53.000  90.00 109.40  90.00 P 1 21 1      4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.022831  0.000000  0.008040        0.00000                         
SCALE2      0.000000  0.019685  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.020004        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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