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Database: PDB
Entry: 2HLU
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Original site: 2HLU 
HEADER    HYDROLASE                               10-JUL-06   2HLU              
TITLE     SOLUTION STRUCTURE OF BACILLUS SUBTILIS ACYLPHOSPHATASE               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROBABLE ACYLPHOSPHATASE;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: ACYLPHOSPHATE PHOSPHOHYDROLASE;                             
COMPND   5 EC: 3.6.1.7;                                                         
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET-21A                                   
KEYWDS    ALPHA/BETA SANDWICH, HYDROLASE                                        
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    B.XIA,J.C.HU                                                          
REVDAT   2   24-FEB-09 2HLU    1       VERSN                                    
REVDAT   1   24-JUL-07 2HLU    0                                                
JRNL        AUTH   B.XIA,J.C.HU                                                 
JRNL        TITL   SOLUTION STRUCTURE OF BACILLUS SUBTILIS                      
JRNL        TITL 2 ACYLPHOSPHATASE IN FREE AND BOUND STATES                     
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AMBER 7.0                                            
REMARK   3   AUTHORS     : PEARLMAN, D.A.                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2HLU COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 13-JUL-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB038494.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : 100MM                              
REMARK 210  PRESSURE                       : 1ATM                               
REMARK 210  SAMPLE CONTENTS                : 0.5MM BSACP, U-15N,13C; 50MM       
REMARK 210                                   TRIS-HAC BUFFER; 0.03% (W/V)       
REMARK 210                                   NAN3; 50MM 2-                      
REMARK 210                                   OXOPROPYLPHOPHONATE; 90% H2O,      
REMARK 210                                   10% D2O                            
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY, 3D_        
REMARK 210                                   15N-SEPARATED_NOESY                
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DYANA 1.03                         
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY, SIMULATED       
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
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 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  3 ARG A  41   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.2 DEGREES          
REMARK 500  5 TYR A   4   CB  -  CG  -  CD2 ANGL. DEV. =  -3.8 DEGREES          
REMARK 500 14 ARG A  37   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.1 DEGREES          
REMARK 500 17 ARG A  41   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.1 DEGREES          
REMARK 500 18 ARG A  41   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.0 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 ARG A  78       40.01   -140.26                                   
REMARK 500  2 PRO A  65       -3.27    -49.80                                   
REMARK 500  2 HIS A  84       23.43   -141.35                                   
REMARK 500  4 SER A  79       55.67   -118.80                                   
REMARK 500  5 PRO A  65      -19.23    -46.98                                   
REMARK 500  6 ARG A  78       42.16   -140.29                                   
REMARK 500  9 ARG A  78       58.94   -140.32                                   
REMARK 500 10 ARG A  78       22.29   -144.81                                   
REMARK 500 10 TYR A  90        4.87   -151.84                                   
REMARK 500 12 LEU A  80      109.88    -24.17                                   
REMARK 500 14 VAL A  12      -29.01   -141.89                                   
REMARK 500 14 PRO A  65       -2.39    -59.30                                   
REMARK 500 15 PRO A  65      -12.47    -48.73                                   
REMARK 500 16 ARG A  78       29.13   -141.54                                   
REMARK 500 17 ARG A  78       47.77   -144.06                                   
REMARK 500 18 VAL A  12      -31.42   -133.18                                   
REMARK 500 19 LYS A  29       44.46     39.37                                   
REMARK 500 19 ARG A  78       51.46   -140.83                                   
REMARK 500 20 ARG A  78       29.13   -146.91                                   
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 TYR A   4         0.09    SIDE_CHAIN                              
REMARK 500  4 TYR A   4         0.12    SIDE_CHAIN                              
REMARK 500  5 TYR A   4         0.10    SIDE_CHAIN                              
REMARK 500  9 TYR A   4         0.09    SIDE_CHAIN                              
REMARK 500 19 TYR A   4         0.11    SIDE_CHAIN                              
REMARK 500 20 TYR A   4         0.10    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2FHM   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN IN FREE FORM                                        
REMARK 900 RELATED ID: 2HLT   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN IN PHOSPHATE BOUND FORM                             
DBREF  2HLU A    1    91  UNP    O35031   ACYP_BACSU       1     91             
SEQRES   1 A   91  MET LEU GLN TYR ARG ILE ILE VAL ASP GLY ARG VAL GLN          
SEQRES   2 A   91  GLY VAL GLY PHE ARG TYR PHE VAL GLN MET GLU ALA ASP          
SEQRES   3 A   91  LYS ARG LYS LEU ALA GLY TRP VAL LYS ASN ARG ASP ASP          
SEQRES   4 A   91  GLY ARG VAL GLU ILE LEU ALA GLU GLY PRO GLU ASN ALA          
SEQRES   5 A   91  LEU GLN SER PHE VAL GLU ALA VAL LYS ASN GLY SER PRO          
SEQRES   6 A   91  PHE SER LYS VAL THR ASP ILE SER VAL THR GLU SER ARG          
SEQRES   7 A   91  SER LEU GLU GLY HIS HIS ARG PHE SER ILE VAL TYR SER          
HELIX    1   1 GLY A   16  LYS A   27  1                                  12    
HELIX    2   2 PRO A   49  GLY A   63  1                                  15    
SHEET    1   A 5 LYS A  68  SER A  77  0                                        
SHEET    2   A 5 LEU A   2  ARG A  11 -1  N  ASP A   9   O  THR A  70           
SHEET    3   A 5 VAL A  42  GLY A  48 -1  O  ILE A  44   N  ILE A   6           
SHEET    4   A 5 ALA A  31  ASN A  36 -1  N  LYS A  35   O  GLU A  43           
SHEET    5   A 5 PHE A  86  VAL A  89  1  O  VAL A  89   N  VAL A  34           
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                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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