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Database: PDB
Entry: 2N3J
LinkDB: 2N3J
Original site: 2N3J 
HEADER    CHAPERONE                               03-JUN-15   2N3J              
TITLE     SOLUTION STRUCTURE OF THE ALPHA-CRYSTALLIN DOMAIN FROM THE REDOX-     
TITLE    2 SENSITIVE CHAPERONE, HSPB1                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN BETA-1;                                 
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: ALPHA-CRYSTALLIN DOMAIN (UNP RESIDUES 80-176);             
COMPND   5 SYNONYM: HSPB1, 28 KDA HEAT SHOCK PROTEIN, ESTROGEN-REGULATED 24 KDA 
COMPND   6 PROTEIN, HEAT SHOCK 27 KDA PROTEIN, HSP 27, STRESS-RESPONSIVE PROTEIN
COMPND   7 27, SRP27;                                                           
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: HSPB1, HSP27, HSP28;                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET24A                                    
KEYWDS    CRYSTALLIN, REDOX-SENSITIVE CHAPERONE, SMALL HEAT SHOCK PROTEIN,      
KEYWDS   2 CHAPERONE                                                            
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    P.RAJAGOPAL,Y.LIU,L.SHI,R.E.KLEVIT                                    
REVDAT   2   14-OCT-15 2N3J    1       JRNL                                     
REVDAT   1   19-AUG-15 2N3J    0                                                
JRNL        AUTH   P.RAJAGOPAL,Y.LIU,L.SHI,A.F.CLOUSER,R.E.KLEVIT               
JRNL        TITL   STRUCTURE OF THE ALPHA-CRYSTALLIN DOMAIN FROM THE            
JRNL        TITL 2 REDOX-SENSITIVE CHAPERONE, HSPB1.                            
JRNL        REF    J.BIOMOL.NMR                  V.  63   223 2015              
JRNL        REFN                   ISSN 0925-2738                               
JRNL        PMID   26243512                                                     
JRNL        DOI    10.1007/S10858-015-9973-0                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR_NIH                                           
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2N3J COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-JUN-15.                  
REMARK 100 THE RCSB ID CODE IS RCSB104376.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 295; 310                           
REMARK 210  PH                             : 7.5; 7.5                           
REMARK 210  IONIC STRENGTH                 : 100; 100                           
REMARK 210  PRESSURE                       : AMBIENT ATM; AMBIENT ATM           
REMARK 210  SAMPLE CONTENTS                : 1.0 MM [U-100% 13C; U-100% 15N]    
REMARK 210                                   PROTEIN, 50 MM SODIUM PHOSPHATE,   
REMARK 210                                   100 MM SODIUM CHLORIDE, 1 MM       
REMARK 210                                   PMSF, 0.1 MM EDTA, 90% H2O/10%     
REMARK 210                                   D2O; 1.0 MM [U-100% 13C; U-100%    
REMARK 210                                   15N; U-80% 2H] PROTEIN, 50 MM      
REMARK 210                                   SODIUM PHOSPHATE, 100 MM SODIUM    
REMARK 210                                   CHLORIDE, 1 MM PMSF, 0.1 MM EDTA,  
REMARK 210                                   90% H2O/10% D2O; 1.0 MM [U-100%    
REMARK 210                                   13C; U-100% 15N; U-50% 2H]         
REMARK 210                                   PROTEIN, 50 MM SODIUM PHOSPHATE,   
REMARK 210                                   100 MM SODIUM CHLORIDE, 1 MM       
REMARK 210                                   PMSF, 0.1 MM EDTA, 90% H2O/10% D2O 
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D 1H-15N NOESY;   
REMARK 210                                   3D 1H-13C NOESY; 3D HNCACB; 3D     
REMARK 210                                   HBHA(CO)NH; 3D HN(CO)CA; 3D        
REMARK 210                                   HN(COCA)CB; 3D H(CCO)NH; 3D HCCH-  
REMARK 210                                   TOCSY                              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 900 MHZ; 600 MHZ; 500 MHZ; 800     
REMARK 210                                   MHZ                                
REMARK 210  SPECTROMETER MODEL             : INOVA; AVANCE                      
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN; BRUKER                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, NMRVIEW, CS-ROSETTA,      
REMARK 210                                   CCPNMR, X-PLOR_NIH, PINE           
REMARK 210   METHOD USED                   : MOLECULAR DYNAMICS                 
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 1000                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 10                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST 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 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: 1250 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 13700 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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   OE2  GLU A   126     HZ1  LYS B   141              1.36            
REMARK 500   HZ2  LYS B   114     OE2  GLU B   119              1.37            
REMARK 500   O    PHE A   104     HD1  HIS A   124              1.37            
REMARK 500   O    HIS A   131     HH   TYR B   142              1.39            
REMARK 500   HZ3  LYS A   123     OE1  GLU A   125              1.40            
REMARK 500   OD2  ASP A   100     HG1  THR A   162              1.43            
REMARK 500   HZ3  LYS B   112     OE1  GLU B   119              1.43            
REMARK 500   OG   SER B   156     HG1  THR B   164              1.44            
REMARK 500   OD1  ASP B   100    HH12  ARG B   140              1.46            
REMARK 500  HH12  ARG B    94     OE1  GLU B   166              1.46            
REMARK 500   O    GLN A    80     HG   SER A    83              1.47            
REMARK 500   O    SER B    82     H    SER B    86              1.48            
REMARK 500   OD2  ASP A   149     H    GLN A   152              1.49            
REMARK 500   O    HIS A    90     H    ALA A    92              1.49            
REMARK 500   O    LYS B   114     H    VAL B   117              1.49            
REMARK 500   O    GLY A   122     H    PHE A   138              1.50            
REMARK 500   O    VAL B    85     H    GLU B    87              1.50            
REMARK 500   HG1  THR A   139     O    SER B   135              1.51            
REMARK 500   O    PRO B   170     H    LEU B   172              1.51            
REMARK 500   O    ALA A   173     HG1  THR A   174              1.51            
REMARK 500   O    VAL B    97     H    VAL B   165              1.52            
REMARK 500  HH21  ARG A    94     OE1  GLU A   166              1.52            
REMARK 500   OG   SER A   156     HG1  THR A   164              1.52            
REMARK 500   O    SER A   135     HG1  THR B   139              1.52            
REMARK 500   HZ3  LYS A   112     OG1  THR A   121              1.53            
REMARK 500   O    SER B   158     H    GLY B   161              1.53            
REMARK 500   O    TYR A   133     H    LYS B   141              1.53            
REMARK 500   O    THR A   110     HG1  THR A   121              1.53            
REMARK 500   OD2  ASP A   149     HG1  THR A   151              1.53            
REMARK 500   O    SER A    86     H    ILE A    88              1.53            
REMARK 500  HH22  ARG B    94     OE2  GLU B   166              1.53            
REMARK 500   OE2  GLU A   119     HZ1  LYS A   141              1.54            
REMARK 500  HH21  ARG B   140     OH   TYR B   142              1.54            
REMARK 500   O    VAL A    97     H    VAL A   165              1.54            
REMARK 500   HG   SER A   158     OE1  GLU A   160              1.55            
REMARK 500   O    MET B    79     H    LEU B    81              1.55            
REMARK 500   O    GLY B   122     H    PHE B   138              1.56            
REMARK 500   O    SER A   158     H    GLY A   161              1.58            
REMARK 500   O    LEU B    81     H    GLY B    84              1.59            
REMARK 500   H    LEU A    99     O    LEU A   163              1.59            
REMARK 500   O    LEU A    81     H    SER A    83              1.60            
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 LEU A  81      176.46     62.49                                   
REMARK 500  1 SER A  83       65.52    -66.47                                   
REMARK 500  1 SER A  86       73.96   -100.60                                   
REMARK 500  1 GLU A  87       57.09    -67.59                                   
REMARK 500  1 HIS A  90       33.40    -81.50                                   
REMARK 500  1 THR A  91       51.70    -69.15                                   
REMARK 500  1 ALA A  92       72.15   -114.01                                   
REMARK 500  1 ARG A  94      135.94     68.65                                   
REMARK 500  1 LEU A  99       63.92   -117.48                                   
REMARK 500  1 VAL A 101      -31.86   -159.36                                   
REMARK 500  1 ASN A 102        5.74    -56.55                                   
REMARK 500  1 ALA A 105       92.36   -167.39                                   
REMARK 500  1 GLU A 108       36.74    -75.73                                   
REMARK 500  1 GLU A 126       99.80    -19.30                                   
REMARK 500  1 PRO A 146       43.65    -98.45                                   
REMARK 500  1 ALA A 167      166.33    166.19                                   
REMARK 500  1 PRO A 170      101.74    -58.62                                   
REMARK 500  1 LYS A 171       84.66    -67.04                                   
REMARK 500  1 THR A 174     -165.45     56.79                                   
REMARK 500  1 GLN B  80      -63.22     60.66                                   
REMARK 500  1 LEU B  81       57.82    -68.86                                   
REMARK 500  1 VAL B  85      -43.11   -134.19                                   
REMARK 500  1 SER B  86      -54.24     64.95                                   
REMARK 500  1 ALA B  92     -159.37   -148.95                                   
REMARK 500  1 VAL B 101      -45.00   -171.37                                   
REMARK 500  1 ASN B 102       -1.09    -53.38                                   
REMARK 500  1 ALA B 105       97.81   -164.66                                   
REMARK 500  1 GLU B 108       37.33    -86.54                                   
REMARK 500  1 ASP B 115       63.98     28.73                                   
REMARK 500  1 GLU B 126       96.94     -1.65                                   
REMARK 500  1 PRO B 146      -12.13    -43.08                                   
REMARK 500  1 VAL B 148       97.15    -68.39                                   
REMARK 500  1 ALA B 167      167.42    176.85                                   
REMARK 500  1 LYS B 171       56.03    -65.15                                   
REMARK 500  1 ALA B 173       66.11     32.54                                   
REMARK 500  1 THR B 174     -125.35    -95.59                                   
REMARK 500  1 GLN B 175     -158.90    -80.53                                   
REMARK 500  2 GLN A  80      166.43     63.61                                   
REMARK 500  2 LEU A  81       56.69    -68.22                                   
REMARK 500  2 SER A  82     -102.00    -95.16                                   
REMARK 500  2 SER A  83       47.86    -79.01                                   
REMARK 500  2 VAL A  85      -90.75   -149.66                                   
REMARK 500  2 THR A  91      111.72    -28.77                                   
REMARK 500  2 ALA A  92     -161.95    -78.52                                   
REMARK 500  2 LEU A  99       65.39   -117.10                                   
REMARK 500  2 VAL A 101      -43.98   -150.52                                   
REMARK 500  2 ASN A 102       13.60    -54.47                                   
REMARK 500  2 GLU A 108       40.80    -80.32                                   
REMARK 500  2 LYS A 114       79.25   -117.74                                   
REMARK 500  2 GLU A 126      120.76    172.52                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     350 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 25645   RELATED DB: BMRB                                 
DBREF  2N3J A   80   176  UNP    P04792   HSPB1_HUMAN     80    176             
DBREF  2N3J B   80   176  UNP    P04792   HSPB1_HUMAN     80    176             
SEQADV 2N3J MET A   79  UNP  P04792              INITIATING METHIONINE          
SEQADV 2N3J MET B   79  UNP  P04792              INITIATING METHIONINE          
SEQRES   1 A   98  MET GLN LEU SER SER GLY VAL SER GLU ILE ARG HIS THR          
SEQRES   2 A   98  ALA ASP ARG TRP ARG VAL SER LEU ASP VAL ASN HIS PHE          
SEQRES   3 A   98  ALA PRO ASP GLU LEU THR VAL LYS THR LYS ASP GLY VAL          
SEQRES   4 A   98  VAL GLU ILE THR GLY LYS HIS GLU GLU ARG GLN ASP GLU          
SEQRES   5 A   98  HIS GLY TYR ILE SER ARG CYS PHE THR ARG LYS TYR THR          
SEQRES   6 A   98  LEU PRO PRO GLY VAL ASP PRO THR GLN VAL SER SER SER          
SEQRES   7 A   98  LEU SER PRO GLU GLY THR LEU THR VAL GLU ALA PRO MET          
SEQRES   8 A   98  PRO LYS LEU ALA THR GLN SER                                  
SEQRES   1 B   98  MET GLN LEU SER SER GLY VAL SER GLU ILE ARG HIS THR          
SEQRES   2 B   98  ALA ASP ARG TRP ARG VAL SER LEU ASP VAL ASN HIS PHE          
SEQRES   3 B   98  ALA PRO ASP GLU LEU THR VAL LYS THR LYS ASP GLY VAL          
SEQRES   4 B   98  VAL GLU ILE THR GLY LYS HIS GLU GLU ARG GLN ASP GLU          
SEQRES   5 B   98  HIS GLY TYR ILE SER ARG CYS PHE THR ARG LYS TYR THR          
SEQRES   6 B   98  LEU PRO PRO GLY VAL ASP PRO THR GLN VAL SER SER SER          
SEQRES   7 B   98  LEU SER PRO GLU GLY THR LEU THR VAL GLU ALA PRO MET          
SEQRES   8 B   98  PRO LYS LEU ALA THR GLN SER                                  
HELIX    1   1 VAL A  101  ALA A  105  5                                   5    
HELIX    2   2 LEU B   81  VAL B   85  5                                   5    
HELIX    3   3 ASN B  102  ALA B  105  5                                   4    
SHEET    1   A 3 TRP A  95  SER A  98  0                                        
SHEET    2   A 3 THR A 162  ALA A 167 -1  O  VAL A 165   N  VAL A  97           
SHEET    3   A 3 SER A 154  SER A 158 -1  N  SER A 156   O  THR A 164           
SHEET    1   B 6 LEU A 109  LYS A 114  0                                        
SHEET    2   B 6 VAL A 117  LYS A 123 -1  O  THR A 121   N  THR A 110           
SHEET    3   B 6 TYR A 133  THR A 143 -1  O  PHE A 138   N  GLY A 122           
SHEET    4   B 6 GLY B 132  THR B 143 -1  O  LYS B 141   N  TYR A 133           
SHEET    5   B 6 VAL B 117  LYS B 123 -1  N  GLY B 122   O  PHE B 138           
SHEET    6   B 6 LEU B 109  LYS B 114 -1  N  LYS B 114   O  VAL B 117           
SHEET    1   C 5 LEU A 109  LYS A 114  0                                        
SHEET    2   C 5 VAL A 117  LYS A 123 -1  O  THR A 121   N  THR A 110           
SHEET    3   C 5 TYR A 133  THR A 143 -1  O  PHE A 138   N  GLY A 122           
SHEET    4   C 5 GLY B 132  THR B 143 -1  O  LYS B 141   N  TYR A 133           
SHEET    5   C 5 GLN B 128  ASP B 129 -1  N  ASP B 129   O  GLY B 132           
SHEET    1   D 3 TRP B  95  ASP B 100  0                                        
SHEET    2   D 3 THR B 162  ALA B 167 -1  O  VAL B 165   N  VAL B  97           
SHEET    3   D 3 SER B 154  SER B 158 -1  N  SER B 156   O  THR B 164           
SSBOND   1 CYS A  137    CYS B  137                          1555   1555  2.02  
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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