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Database: PDB
Entry: 1SW8
LinkDB: 1SW8
Original site: 1SW8 
HEADER    CALCIUM-BINDING PROTEIN                 30-MAR-04   1SW8              
TITLE     SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF HUMAN N60D CALMODULIN  
TITLE    2 REFINED WITH PARAMAGNETISM BASED STRATEGY                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CALMODULIN;                                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN;                                         
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: 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                                         
KEYWDS    CALCIUM, CALMODULIN, EF-HAND, LANTHANIDE, STRUCTURAL PROTEOMICS IN    
KEYWDS   2 EUROPE, SPINE, STRUCTURAL GENOMICS, CALCIUM-BINDING PROTEIN          
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    I.BERTINI,C.DEL BIANCO,I.GELIS,N.KATSAROS,C.LUCHINAT,G.PARIGI,        
AUTHOR   2 M.PEANA,A.PROVENZANI,M.A.ZORODDU,STRUCTURAL PROTEOMICS IN EUROPE     
AUTHOR   3 (SPINE)                                                              
REVDAT   4   27-OCT-21 1SW8    1       REMARK SEQADV LINK                       
REVDAT   3   24-FEB-09 1SW8    1       VERSN                                    
REVDAT   2   11-MAY-04 1SW8    1       JRNL                                     
REVDAT   1   06-APR-04 1SW8    0                                                
JRNL        AUTH   I.BERTINI,C.DEL BIANCO,I.GELIS,N.KATSAROS,C.LUCHINAT,        
JRNL        AUTH 2 G.PARIGI,M.PEANA,A.PROVENZANI,M.A.ZORODDU                    
JRNL        TITL   EXPERIMENTALLY EXPLORING THE CONFORMATIONAL SPACE SAMPLED BY 
JRNL        TITL 2 DOMAIN REORIENTATION IN CALMODULIN                           
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 101  6841 2004              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   15100408                                                     
JRNL        DOI    10.1073/PNAS.0308641101                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : XWINNMR 3.1 3.1, DYANA                               
REMARK   3   AUTHORS     : NULL                                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: REFINEMENT WITH PSEUDOCONTACT SHIFTS      
REMARK   4                                                                      
REMARK   4 1SW8 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 31-MAR-04.                  
REMARK 100 THE DEPOSITION ID IS D_1000022048.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 300                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : 400 MM KCL                         
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1 MM CALMODULIN U-15N, 20 MM       
REMARK 210                                   MES, 400 MM KCL, 90% H20, 10%      
REMARK 210                                   D20; 1 MM CALMODULIN U-15N-13C,    
REMARK 210                                   20 MM MES, 400 MM KCL, 90% H20,    
REMARK 210                                   10% D20                            
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY; 3D_15N     
REMARK 210                                   -SEPARATED_NOESY; 2D NOESY         
REMARK 210  SPECTROMETER FIELD STRENGTH    : 700 MHZ; 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XWINNMR 3.1 3.1, XEASY 1.3,        
REMARK 210                                   DYANA                              
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY, SIMULATED       
REMARK 210                                   ANNEALING, TORSION ANGLE DYNAMICS  
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
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: THE STRUCTURE WAS CALCULATED USING DIMAGNETIC, DIHEDRAL      
REMARK 210  ANGLE RESTRAINTS AND PSEUDOCONTACT SHIFTS                           
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: CLOSE CONTACTS                                             
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   OD1  ASP A    22    CA     CA A    80              0.99            
REMARK 500   O    GLN A     8     H    PHE A    12              1.54            
REMARK 500   O    GLU A    11     H    ALA A    15              1.57            
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 ASP A   2      -39.16     88.45                                   
REMARK 500  1 GLN A   3       33.20   -140.69                                   
REMARK 500  1 LEU A   4       28.38     40.43                                   
REMARK 500  1 PHE A  16      -39.18    -37.60                                   
REMARK 500  1 GLN A  41      178.14    -49.95                                   
REMARK 500  1 ASN A  42       64.83   -154.39                                   
REMARK 500  1 ASP A  56      108.35    -43.88                                   
REMARK 500  1 ASP A  58      -35.78    -39.50                                   
REMARK 500  1 ASP A  60      -49.56    176.88                                   
REMARK 500  2 LEU A   4      -38.86   -175.61                                   
REMARK 500  2 THR A   5      -32.45    -37.47                                   
REMARK 500  2 GLN A  41     -174.25    -52.59                                   
REMARK 500  2 ASN A  42       60.60   -163.65                                   
REMARK 500  2 ASP A  56      109.79    -53.12                                   
REMARK 500  2 ASP A  60      -50.66    176.26                                   
REMARK 500  3 GLN A   3      -57.42   -125.69                                   
REMARK 500  3 LEU A   4      -34.21   -176.68                                   
REMARK 500  3 THR A   5      -31.65    -37.58                                   
REMARK 500  3 LEU A  39      -70.78    -81.89                                   
REMARK 500  3 ASN A  42       61.67   -166.39                                   
REMARK 500  3 ASP A  56      109.28    -49.74                                   
REMARK 500  3 ASP A  60      -60.81    168.30                                   
REMARK 500  4 GLN A   3      -72.71   -140.06                                   
REMARK 500  4 LEU A   4       32.13   -173.35                                   
REMARK 500  4 ILE A   9      -39.25    -39.42                                   
REMARK 500  4 GLN A  41     -172.21    -61.06                                   
REMARK 500  4 ASN A  42       60.71   -167.51                                   
REMARK 500  4 ASP A  56      107.94    -51.79                                   
REMARK 500  4 ASP A  60      -67.18    176.22                                   
REMARK 500  5 ASP A   2       19.88     55.05                                   
REMARK 500  5 PHE A  16      -32.18    -36.55                                   
REMARK 500  5 ASP A  20       39.65    -96.59                                   
REMARK 500  5 ILE A  27       77.84   -104.25                                   
REMARK 500  5 ASP A  56      108.19    -50.48                                   
REMARK 500  5 ASP A  58      -35.00    -39.86                                   
REMARK 500  5 ASP A  60      -50.72   -167.64                                   
REMARK 500  6 GLN A   3       20.64   -141.59                                   
REMARK 500  6 LEU A   4      -61.95     69.69                                   
REMARK 500  6 THR A  28      150.76    -46.06                                   
REMARK 500  6 ASN A  42       62.31   -156.41                                   
REMARK 500  6 ASP A  56      106.38    -54.07                                   
REMARK 500  6 ASP A  58      -33.51    -38.93                                   
REMARK 500  6 ASP A  60      -55.43   -164.20                                   
REMARK 500  7 LEU A   4      -60.45   -127.45                                   
REMARK 500  7 ASP A  22      -75.56    -43.59                                   
REMARK 500  7 THR A  28      153.88    -47.57                                   
REMARK 500  7 LEU A  39       35.51    -89.79                                   
REMARK 500  7 GLN A  41      178.31    -49.05                                   
REMARK 500  7 ASN A  42       57.09   -165.08                                   
REMARK 500  7 ASP A  56      108.84    -50.22                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     127 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                              CA A  80  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A  20   OD1                                                    
REMARK 620 2 ASP A  22   OD2 163.9                                              
REMARK 620 3 GLY A  23   N    99.2  90.8                                        
REMARK 620 4 ASP A  24   OD1 109.5  54.4 123.4                                  
REMARK 620 5 ASP A  24   N    98.9  75.6  58.6  69.3                            
REMARK 620 6 THR A  26   O    73.8  97.0 171.7  64.1 126.2                      
REMARK 620 7 GLU A  31   OE1  71.0 120.0  99.1 135.8 154.5  74.5                
REMARK 620 8 GLU A  31   OE2 107.7  77.3 120.2  96.2 152.9  59.3  46.8          
REMARK 620 N                    1     2     3     4     5     6     7           
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A  81  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A  56   OD1                                                    
REMARK 620 2 ASP A  58   OD1  55.5                                              
REMARK 620 3 ASP A  60   OD1  80.0 106.3                                        
REMARK 620 4 ASP A  60   OD2  66.0  60.8  47.5                                  
REMARK 620 5 THR A  62   N    77.3 131.5  49.2  92.0                            
REMARK 620 6 THR A  62   O    88.4 125.3 105.7 144.0  56.5                      
REMARK 620 7 GLU A  67   OE1 106.0  91.4 161.3 151.1 114.0  57.7                
REMARK 620 8 GLU A  67   OE2  71.2  48.6 149.6 109.2 129.5  83.7  44.5          
REMARK 620 N                    1     2     3     4     5     6     7           
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 80                   
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 81                   
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: CIRMMP35   RELATED DB: TARGETDB                          
DBREF  1SW8 A    1    79  UNP    P62158   CALM_HUMAN       2     80             
SEQADV 1SW8 ASP A   60  UNP  P62158    ASN    61 ENGINEERED MUTATION            
SEQRES   1 A   79  ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS          
SEQRES   2 A   79  GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR          
SEQRES   3 A   79  ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU          
SEQRES   4 A   79  GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE          
SEQRES   5 A   79  ASN GLU VAL ASP ALA ASP GLY ASP GLY THR ILE ASP PHE          
SEQRES   6 A   79  PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP          
SEQRES   7 A   79  THR                                                          
HET     CA  A  80       1                                                       
HET     CA  A  81       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   2   CA    2(CA 2+)                                                     
HELIX    1   1 LEU A    4  ASP A   20  1                                  17    
HELIX    2   2 THR A   28  LEU A   39  1                                  12    
HELIX    3   3 THR A   44  ASP A   56  1                                  13    
HELIX    4   4 PHE A   65  THR A   79  1                                  15    
SHEET    1   A 2 THR A  26  ILE A  27  0                                        
SHEET    2   A 2 ILE A  63  ASP A  64 -1  O  ILE A  63   N  ILE A  27           
LINK         OD1 ASP A  20                CA    CA A  80     1555   1555  2.30  
LINK         OD2 ASP A  22                CA    CA A  80     1555   1555  2.29  
LINK         N   GLY A  23                CA    CA A  80     1555   1555  2.80  
LINK         OD1 ASP A  24                CA    CA A  80     1555   1555  2.79  
LINK         N   ASP A  24                CA    CA A  80     1555   1555  2.87  
LINK         O   THR A  26                CA    CA A  80     1555   1555  2.37  
LINK         OE1 GLU A  31                CA    CA A  80     1555   1555  2.85  
LINK         OE2 GLU A  31                CA    CA A  80     1555   1555  2.76  
LINK         OD1 ASP A  56                CA    CA A  81     1555   1555  2.19  
LINK         OD1 ASP A  58                CA    CA A  81     1555   1555  2.81  
LINK         OD1 ASP A  60                CA    CA A  81     1555   1555  3.02  
LINK         OD2 ASP A  60                CA    CA A  81     1555   1555  2.19  
LINK         N   THR A  62                CA    CA A  81     1555   1555  3.18  
LINK         O   THR A  62                CA    CA A  81     1555   1555  2.24  
LINK         OE1 GLU A  67                CA    CA A  81     1555   1555  2.86  
LINK         OE2 GLU A  67                CA    CA A  81     1555   1555  3.01  
SITE     1 AC1  6 ASP A  20  ASP A  22  GLY A  23  ASP A  24                    
SITE     2 AC1  6 THR A  26  GLU A  31                                          
SITE     1 AC2  6 ASP A  56  ASP A  58  ASP A  60  THR A  62                    
SITE     2 AC2  6 ASP A  64  GLU A  67                                          
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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