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Database: PDB
Entry: 1ZEC
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Original site: 1ZEC 
HEADER    VIRAL PEPTIDE                           18-DEC-96   1ZEC              
TITLE     NMR SOLUTION STRUCTURE OF NEF1-25, 20 STRUCTURES                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NEF1-25;                                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL FRAGMENT OF NEF;                                
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1;                 
SOURCE   3 ORGANISM_TAXID: 11676;                                               
SOURCE   4 GENE: N-TERMINAL FRAGMENT OF;                                        
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    VIRAL PEPTIDE, CYTOLYSIN, POLYPEPTIDE                                 
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    K.J.BARNHAM,S.A.MONKS,M.G.HINDS,A.A.AZAD,R.S.NORTON                   
REVDAT   3   15-JUN-11 1ZEC    1       HETATM                                   
REVDAT   2   24-FEB-09 1ZEC    1       VERSN                                    
REVDAT   1   07-JAN-98 1ZEC    0                                                
JRNL        AUTH   K.J.BARNHAM,S.A.MONKS,M.G.HINDS,A.A.AZAD,R.S.NORTON          
JRNL        TITL   SOLUTION STRUCTURE OF A POLYPEPTIDE FROM THE N TERMINUS OF   
JRNL        TITL 2 THE HIV PROTEIN NEF.                                         
JRNL        REF    BIOCHEMISTRY                  V.  36  5970 1997              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9166767                                                      
JRNL        DOI    10.1021/BI9629945                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   C.C.CURTAIN,F.SEPAROVIC,D.RIVETT,A.KIRKPATRICK,A.J.WARING,   
REMARK   1  AUTH 2 L.M.GORDON,A.A.AZAD                                          
REMARK   1  TITL   FUSOGENIC ACTIVITY OF AMINO-TERMINAL REGION OF HIV TYPE 1    
REMARK   1  TITL 2 NEF PROTEIN                                                  
REMARK   1  REF    AIDS RES.HUM.RETROVIRUSES     V.  10  1231 1994              
REMARK   1  REFN                   ISSN 0889-2229                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR                                               
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1ZEC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 281                                
REMARK 210  PH                             : 5.0                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NULL                               
REMARK 210  SPECTROMETER FIELD STRENGTH    : NULL                               
REMARK 210  SPECTROMETER MODEL             : NULL                               
REMARK 210  SPECTROMETER MANUFACTURER      : NULL                               
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : NULL                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: SOLVENT METHANOL                                             
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
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: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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 10 VAL A  15   CA  -  CB  -  CG2 ANGL. DEV. =   9.5 DEGREES          
REMARK 500 14 VAL A  15   CA  -  CB  -  CG2 ANGL. DEV. =   9.5 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500  1 LYS A   3       49.06    -79.33                                   
REMARK 500  1 TRP A   4      -77.22   -125.12                                   
REMARK 500  1 SER A   5        1.14    -66.78                                   
REMARK 500  1 PRO A  24       25.42    -74.56                                   
REMARK 500  2 LYS A   3       45.31    -69.05                                   
REMARK 500  2 TRP A   4      -68.38   -161.04                                   
REMARK 500  2 SER A   5       31.46    -72.94                                   
REMARK 500  2 SER A   7      -75.60    -93.69                                   
REMARK 500  2 ARG A  21      -71.77    -54.24                                   
REMARK 500  3 SER A   5        4.56   -156.77                                   
REMARK 500  3 ALA A  22      -74.61    -51.10                                   
REMARK 500  3 GLU A  23       72.56   -116.16                                   
REMARK 500  3 PRO A  24       37.07    -72.16                                   
REMARK 500  4 LYS A   6      -49.87    -28.26                                   
REMARK 500  4 PRO A  24       26.22    -69.98                                   
REMARK 500  5 LYS A   3       -8.38    -42.75                                   
REMARK 500  6 SER A   7      -62.98    -91.51                                   
REMARK 500  6 PRO A  24       15.62    -67.65                                   
REMARK 500  7 TRP A   4      -60.04    -92.17                                   
REMARK 500  7 SER A   5       78.20   -114.45                                   
REMARK 500  7 GLU A  23       81.58   -153.28                                   
REMARK 500  8 TRP A   4      -79.96   -129.33                                   
REMARK 500  8 GLU A  23       83.36   -155.11                                   
REMARK 500  9 TRP A   4      -62.48   -132.35                                   
REMARK 500  9 LYS A   6      -92.75   -100.04                                   
REMARK 500  9 PRO A  24       36.22    -72.45                                   
REMARK 500 10 SER A   5       47.22    -78.29                                   
REMARK 500 10 SER A   7      -66.68    -90.97                                   
REMARK 500 10 PRO A  24       11.90    -68.81                                   
REMARK 500 11 LYS A   3       49.78    -75.32                                   
REMARK 500 11 TRP A   4      125.23   -175.74                                   
REMARK 500 11 SER A   5       62.73   -154.85                                   
REMARK 500 11 GLU A  23       84.93   -155.16                                   
REMARK 500 12 LYS A   3       54.45    -62.97                                   
REMARK 500 12 ARG A  18      -62.77   -101.03                                   
REMARK 500 12 ARG A  21      -75.93    -55.68                                   
REMARK 500 12 GLU A  23       83.83   -155.01                                   
REMARK 500 13 GLU A  23       83.41   -155.43                                   
REMARK 500 13 PRO A  24       38.45    -74.28                                   
REMARK 500 14 SER A   7      -68.68    -90.30                                   
REMARK 500 15 LYS A   3       -8.79    -42.75                                   
REMARK 500 15 SER A   5       13.09    -62.41                                   
REMARK 500 15 PRO A  24       46.92    -77.56                                   
REMARK 500 16 TRP A   4      -87.80   -159.35                                   
REMARK 500 16 LYS A   6      -61.97   -100.60                                   
REMARK 500 17 TRP A   4       20.00    -69.18                                   
REMARK 500 17 SER A   5       11.69   -147.25                                   
REMARK 500 17 ARG A  18      -64.50   -101.00                                   
REMARK 500 17 GLU A  23       84.49   -152.65                                   
REMARK 500 18 SER A   5       61.14   -113.80                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      59 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500  1 ARG A  16         0.27    SIDE CHAIN                              
REMARK 500  1 ARG A  18         0.25    SIDE CHAIN                              
REMARK 500  1 ARG A  20         0.30    SIDE CHAIN                              
REMARK 500  1 ARG A  21         0.32    SIDE CHAIN                              
REMARK 500  2 ARG A  16         0.26    SIDE CHAIN                              
REMARK 500  2 ARG A  18         0.31    SIDE CHAIN                              
REMARK 500  2 ARG A  20         0.29    SIDE CHAIN                              
REMARK 500  2 ARG A  21         0.30    SIDE CHAIN                              
REMARK 500  3 ARG A  16         0.18    SIDE CHAIN                              
REMARK 500  3 ARG A  18         0.31    SIDE CHAIN                              
REMARK 500  3 ARG A  20         0.30    SIDE CHAIN                              
REMARK 500  3 ARG A  21         0.26    SIDE CHAIN                              
REMARK 500  4 ARG A  16         0.27    SIDE CHAIN                              
REMARK 500  4 ARG A  18         0.27    SIDE CHAIN                              
REMARK 500  4 ARG A  20         0.19    SIDE CHAIN                              
REMARK 500  4 ARG A  21         0.32    SIDE CHAIN                              
REMARK 500  5 ARG A  16         0.29    SIDE CHAIN                              
REMARK 500  5 ARG A  18         0.30    SIDE CHAIN                              
REMARK 500  5 ARG A  21         0.26    SIDE CHAIN                              
REMARK 500  6 ARG A  16         0.27    SIDE CHAIN                              
REMARK 500  6 ARG A  18         0.31    SIDE CHAIN                              
REMARK 500  6 ARG A  20         0.19    SIDE CHAIN                              
REMARK 500  6 ARG A  21         0.17    SIDE CHAIN                              
REMARK 500  7 ARG A  16         0.17    SIDE CHAIN                              
REMARK 500  7 ARG A  18         0.31    SIDE CHAIN                              
REMARK 500  7 ARG A  20         0.31    SIDE CHAIN                              
REMARK 500  7 ARG A  21         0.28    SIDE CHAIN                              
REMARK 500  8 ARG A  16         0.17    SIDE CHAIN                              
REMARK 500  8 ARG A  18         0.32    SIDE CHAIN                              
REMARK 500  8 ARG A  20         0.30    SIDE CHAIN                              
REMARK 500  8 ARG A  21         0.30    SIDE CHAIN                              
REMARK 500  9 ARG A  16         0.27    SIDE CHAIN                              
REMARK 500  9 ARG A  18         0.32    SIDE CHAIN                              
REMARK 500  9 ARG A  20         0.32    SIDE CHAIN                              
REMARK 500  9 ARG A  21         0.32    SIDE CHAIN                              
REMARK 500 10 ARG A  16         0.31    SIDE CHAIN                              
REMARK 500 10 ARG A  18         0.30    SIDE CHAIN                              
REMARK 500 10 ARG A  20         0.31    SIDE CHAIN                              
REMARK 500 10 ARG A  21         0.31    SIDE CHAIN                              
REMARK 500 11 ARG A  16         0.27    SIDE CHAIN                              
REMARK 500 11 ARG A  18         0.32    SIDE CHAIN                              
REMARK 500 11 ARG A  20         0.31    SIDE CHAIN                              
REMARK 500 11 ARG A  21         0.30    SIDE CHAIN                              
REMARK 500 12 ARG A  16         0.26    SIDE CHAIN                              
REMARK 500 12 ARG A  18         0.27    SIDE CHAIN                              
REMARK 500 12 ARG A  20         0.32    SIDE CHAIN                              
REMARK 500 12 ARG A  21         0.28    SIDE CHAIN                              
REMARK 500 13 ARG A  16         0.30    SIDE CHAIN                              
REMARK 500 13 ARG A  18         0.31    SIDE CHAIN                              
REMARK 500 13 ARG A  20         0.31    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      79 PLANE DEVIATIONS.                             
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  1ZEC A    1B   25  UNP    P04324   NEF_HV112        2     26             
SEQRES   1 A   27  ACE GLY GLY LYS TRP SER LYS SER SER VAL ILE GLY TRP          
SEQRES   2 A   27  PRO ALA VAL ARG GLU ARG MET ARG ARG ALA GLU PRO ALA          
SEQRES   3 A   27  NH2                                                          
HET    ACE  A   1       6                                                       
HET    NH2  A  26       3                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     NH2 AMINO GROUP                                                      
FORMUL   1  ACE    C2 H4 O                                                      
FORMUL   1  NH2    H2 N                                                         
HELIX    1   1 SER A    5  ALA A   22  5                                  18    
LINK         N   NH2 A  26                 C   ALA A  25     1555   1555  1.30  
LINK         C   ACE A   1                 N   GLY A   1B    1555   1555  1.31  
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
HETATM    1  C   ACE A   1       3.358  -3.676  -0.775  1.00  0.00           C  
HETATM    2  O   ACE A   1       4.141  -4.269  -0.061  1.00  0.00           O  
HETATM    3  CH3 ACE A   1       3.047  -2.205  -0.523  1.00  0.00           C  
HETATM    4  H1  ACE A   1       1.981  -2.076  -0.413  1.00  0.00           H  
HETATM    5  H2  ACE A   1       3.413  -1.611  -1.348  1.00  0.00           H  
HETATM    6  H3  ACE A   1       3.538  -1.896   0.388  1.00  0.00           H  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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