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Database: PDB
Entry: 1K0T
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Original site: 1K0T 
HEADER    ELECTRON TRANSPORT                      20-SEP-01   1K0T              
TITLE     NMR SOLUTION STRUCTURE OF UNBOUND, OXIDIZED PHOTOSYSTEM I SUBUNIT     
TITLE    2 PSAC, CONTAINING [4FE-4S] CLUSTERS FA AND FB                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PSAC SUBUNIT OF PHOTOSYSTEM I;                             
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SYNECHOCOCCUS SP.;                              
SOURCE   3 ORGANISM_TAXID: 32049;                                               
SOURCE   4 STRAIN: PCC 7002;                                                    
SOURCE   5 GENE: PSAC;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 DE3;                                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET-3D                                    
KEYWDS    IRON-SULFUR PROTEIN, SOLUTION STRUCTURE, PARAMAGNETIC, CONFORMATIONAL 
KEYWDS   2 CHANGE, ELECTRON TRANSPORT, PHOTOSYSTEM I, PSAC                      
EXPDTA    SOLUTION NMR                                                          
NUMMDL    30                                                                    
AUTHOR    M.L.ANTONKINE,G.LIU,D.BENTROP,D.A.BRYANT,I.BERTINI,C.LUCHINAT,        
AUTHOR   2 J.H.GOLBECK,D.STEHLIK                                                
REVDAT   4   13-JUL-11 1K0T    1       VERSN                                    
REVDAT   3   24-MAR-09 1K0T    1       ATOM   CONECT                            
REVDAT   2   24-FEB-09 1K0T    1       VERSN                                    
REVDAT   1   05-JUN-02 1K0T    0                                                
JRNL        AUTH   M.L.ANTONKINE,G.LIU,D.BENTROP,D.A.BRYANT,I.BERTINI,          
JRNL        AUTH 2 C.LUCHINAT,J.H.GOLBECK,D.STEHLIK                             
JRNL        TITL   SOLUTION STRUCTURE OF THE UNBOUND, OXIDIZED PHOTOSYSTEM I    
JRNL        TITL 2 SUBUNIT PSAC, CONTAINING [4FE-4S] CLUSTERS F(A) AND F(B): A  
JRNL        TITL 3 CONFORMATIONAL CHANGE OCCURS UPON BINDING TO PHOTOSYSTEM I.  
JRNL        REF    J.BIOL.INORG.CHEM.            V.   7   461 2002              
JRNL        REFN                   ISSN 0949-8257                               
JRNL        PMID   11941504                                                     
JRNL        DOI    10.1007/S00775-001-0321-3                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : DYANA 1.5                                            
REMARK   3   AUTHORS     : GUENTERT P, MUMENTHALER C., WUETHRICH K.             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1K0T COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-SEP-01.                  
REMARK 100 THE RCSB ID CODE IS RCSB014417.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 285.00; 285.00; 298.00; 298.00     
REMARK 210  PH                             : 7.60; 8.0; 7.6; 8.0                
REMARK 210  IONIC STRENGTH                 : 25 MM; 25 MM; 25 MM; 25 MM         
REMARK 210  PRESSURE                       : 1 ATM; 1 ATM; 1 ATM; 1 ATM         
REMARK 210  SAMPLE CONTENTS                : 2.5MM PSAC U-15N; 25MM PHOSPHATE   
REMARK 210                                   BUFFER PH=7.6; 90% H2O, 10% D2O;   
REMARK 210                                   2.5MM PSAC U-15N; 25MM PHOSPHATE   
REMARK 210                                   BUFFER PH=8.0; 90% H2O, 10% D2O;   
REMARK 210                                   2.5MM PSAC; 25MM PHOSPHATE BUFFER  
REMARK 210                                   PH=8.0; 99% D2O                    
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY; 2D DQF-COSY; 2D TOCSY;   
REMARK 210                                   1D-NOE; 3D HSQC-NOESY; 3D-HSQC-    
REMARK 210                                   TOCSY; 1H-15N HSQC; HNHA           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 600 MHZ; 500 MHZ          
REMARK 210  SPECTROMETER MODEL             : AVANCE 800; AVANCE 600; DRX 500    
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DYANA 1.5                          
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS COMBINED    
REMARK 210                                   WITH A SIMULATED ANNEALING         
REMARK 210                                   ALGORITHM                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 400                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 30                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LEAST RESTRAINT VIOLATIONS         
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING 1H AND 15N NMR            
REMARK 210  SPECTROSCOPY. EXPERIMENTAL DETAILS CAN BE FOUND IN THE JRNL         
REMARK 210  CITATION ABOVE.                                                     
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: 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 SER A   3      164.30     57.29                                   
REMARK 500  1 VAL A   4       35.12   -169.54                                   
REMARK 500  1 LYS A   5     -174.74    -55.09                                   
REMARK 500  1 ASP A   8       42.34    -88.49                                   
REMARK 500  1 ILE A  11      -45.74   -131.70                                   
REMARK 500  1 THR A  14      -31.85     87.47                                   
REMARK 500  1 CYS A  16      -42.31     89.31                                   
REMARK 500  1 ARG A  18      -51.36   -133.15                                   
REMARK 500  1 CYS A  20       93.63   -178.91                                   
REMARK 500  1 ASP A  23       74.55     72.56                                   
REMARK 500  1 VAL A  24      -64.29   -102.11                                   
REMARK 500  1 LEU A  25       92.24    -62.56                                   
REMARK 500  1 CYS A  47      112.00    166.02                                   
REMARK 500  1 VAL A  48       44.28   -104.50                                   
REMARK 500  1 ARG A  52      -63.81   -141.03                                   
REMARK 500  1 CYS A  53      -87.47    -42.42                                   
REMARK 500  1 GLU A  54       41.74     35.97                                   
REMARK 500  1 THR A  55       27.10   -161.82                                   
REMARK 500  1 ALA A  56       90.45    -61.74                                   
REMARK 500  1 CYS A  57      176.53     53.00                                   
REMARK 500  1 THR A  59       -8.29     83.17                                   
REMARK 500  1 PHE A  61      -98.60   -120.22                                   
REMARK 500  1 LEU A  62       89.06     38.18                                   
REMARK 500  1 SER A  63      135.56    -39.54                                   
REMARK 500  1 ILE A  64       91.93    -64.08                                   
REMARK 500  1 ARG A  65      -42.26   -131.43                                   
REMARK 500  1 VAL A  66      136.88     65.61                                   
REMARK 500  1 TYR A  67      -63.64   -159.34                                   
REMARK 500  1 ALA A  70      -64.24   -122.75                                   
REMARK 500  1 THR A  72       48.81     38.40                                   
REMARK 500  2 LYS A   5      160.07    -40.77                                   
REMARK 500  2 ILE A   6       74.48    -68.16                                   
REMARK 500  2 ASP A   8       41.55    -90.03                                   
REMARK 500  2 THR A  14       66.01   -114.23                                   
REMARK 500  2 CYS A  16      -38.97     89.92                                   
REMARK 500  2 ALA A  19       92.79    -69.73                                   
REMARK 500  2 CYS A  20      102.03    179.32                                   
REMARK 500  2 ASP A  23       73.26     64.37                                   
REMARK 500  2 ARG A  43       11.37   -140.12                                   
REMARK 500  2 THR A  44       22.39     44.28                                   
REMARK 500  2 ASP A  46     -166.54   -109.02                                   
REMARK 500  2 CYS A  47      127.19     77.20                                   
REMARK 500  2 ARG A  52       64.08   -159.95                                   
REMARK 500  2 CYS A  53       49.46    177.24                                   
REMARK 500  2 THR A  55       34.27   -167.43                                   
REMARK 500  2 PRO A  58      -74.92    -74.98                                   
REMARK 500  2 THR A  59     -153.57   -140.62                                   
REMARK 500  2 ASP A  60      -46.53     83.67                                   
REMARK 500  2 PHE A  61      -51.83   -120.07                                   
REMARK 500  2 LEU A  62       96.04    -42.90                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     821 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 SF4 A  81  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  10   SG                                                     
REMARK 620 2 SF4 A  81   S2   97.8                                              
REMARK 620 3 SF4 A  81   S3  114.4 104.8                                        
REMARK 620 4 SF4 A  81   S4  131.6 101.2 103.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 SF4 A  81  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  13   SG                                                     
REMARK 620 2 SF4 A  81   S1   86.3                                              
REMARK 620 3 SF4 A  81   S3  125.1 107.7                                        
REMARK 620 4 SF4 A  81   S4  114.4 108.8 110.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 SF4 A  81  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  16   SG                                                     
REMARK 620 2 SF4 A  81   S1  110.3                                              
REMARK 620 3 SF4 A  81   S2  114.4 107.8                                        
REMARK 620 4 SF4 A  81   S4  116.8  99.4 106.8                                  
REMARK 620 5 GLN A  15   O    71.9  71.5 173.0  66.8                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 SF4 A  81  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  57   SG                                                     
REMARK 620 2 SF4 A  81   S1  120.4                                              
REMARK 620 3 SF4 A  81   S2  124.2 113.1                                        
REMARK 620 4 SF4 A  81   S3   95.9 101.0  88.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 SF4 A  82  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  47   SG                                                     
REMARK 620 2 SF4 A  82   S2  121.1                                              
REMARK 620 3 SF4 A  82   S3  114.4 106.5                                        
REMARK 620 4 SF4 A  82   S4  108.2  97.3 107.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 SF4 A  82  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  50   SG                                                     
REMARK 620 2 SF4 A  82   S1  103.3                                              
REMARK 620 3 SF4 A  82   S3  122.3 100.7                                        
REMARK 620 4 SF4 A  82   S4  114.4 109.1 105.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 SF4 A  82  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  53   SG                                                     
REMARK 620 2 SF4 A  82   S1  104.2                                              
REMARK 620 3 SF4 A  82   S2  114.4 101.8                                        
REMARK 620 4 SF4 A  82   S4  123.0 108.1 103.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1 SF4 A  82  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  20   SG                                                     
REMARK 620 2 SF4 A  82   S1  114.3                                              
REMARK 620 3 SF4 A  82   S2  136.7  99.7                                        
REMARK 620 4 SF4 A  82   S3   95.2 104.4 101.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 81                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 82                  
DBREF  1K0T A    1    80  UNP    P31087   PSAC_SYNP2       1     80             
SEQRES   1 A   80  SER HIS SER VAL LYS ILE TYR ASP THR CYS ILE GLY CYS          
SEQRES   2 A   80  THR GLN CYS VAL ARG ALA CYS PRO LEU ASP VAL LEU GLU          
SEQRES   3 A   80  MET VAL PRO TRP ASP GLY CYS LYS ALA GLY GLN ILE ALA          
SEQRES   4 A   80  SER SER PRO ARG THR GLU ASP CYS VAL GLY CYS LYS ARG          
SEQRES   5 A   80  CYS GLU THR ALA CYS PRO THR ASP PHE LEU SER ILE ARG          
SEQRES   6 A   80  VAL TYR LEU GLY ALA GLU THR THR ARG SER MET GLY LEU          
SEQRES   7 A   80  ALA TYR                                                      
HET    SF4  A  81       8                                                       
HET    SF4  A  82       8                                                       
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
FORMUL   2  SF4    2(FE4 S4)                                                    
SHEET    1   A 2 GLU A  26  PRO A  29  0                                        
SHEET    2   A 2 GLN A  37  SER A  40 -1  O  SER A  40   N  GLU A  26           
LINK        FE1  SF4 A  81                 SG  CYS A  10     1555   1555  2.18  
LINK        FE2  SF4 A  81                 SG  CYS A  13     1555   1555  2.18  
LINK        FE3  SF4 A  81                 SG  CYS A  16     1555   1555  2.18  
LINK        FE4  SF4 A  81                 SG  CYS A  57     1555   1555  2.15  
LINK        FE1  SF4 A  82                 SG  CYS A  47     1555   1555  2.18  
LINK        FE2  SF4 A  82                 SG  CYS A  50     1555   1555  2.18  
LINK        FE3  SF4 A  82                 SG  CYS A  53     1555   1555  2.18  
LINK        FE4  SF4 A  82                 SG  CYS A  20     1555   1555  2.18  
LINK         O   GLN A  15                FE3  SF4 A  81     1555   1555  2.53  
SITE     1 AC1 11 THR A   9  CYS A  10  ILE A  11  GLY A  12                    
SITE     2 AC1 11 CYS A  13  THR A  14  GLN A  15  CYS A  16                    
SITE     3 AC1 11 VAL A  17  THR A  55  CYS A  57                               
SITE     1 AC2  9 ALA A  19  CYS A  20  LEU A  22  VAL A  24                    
SITE     2 AC2  9 CYS A  47  GLY A  49  CYS A  50  ARG A  52                    
SITE     3 AC2  9 CYS A  53                                                     
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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