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Database: PDB
Entry: 2MH3
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Original site: 2MH3 
HEADER    DNA BINDING PROTEIN                     15-NOV-13   2MH3              
TITLE     NMR STRUCTURE OF THE BASIC HELIX-LOOP-HELIX REGION OF THE             
TITLE    2 TRANSCRIPTIONAL REPRESSOR HES-1                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRANSCRIPTION FACTOR HES-1;                                
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: UNP RESIDUES 27-95;                                        
COMPND   5 SYNONYM: CLASS B BASIC HELIX-LOOP-HELIX PROTEIN 39, BHLHB39, HAIRY   
COMPND   6 AND ENHANCER OF SPLIT 1, HAIRY HOMOLOG, HAIRY-LIKE PROTEIN, HHL;     
COMPND   7 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: HES1, BHLHB39, HL, HRY;                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PLASMID                                    
KEYWDS    BHLH, DNA BINDING PROTEIN                                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    H.WIENK,M.POPOVIC,M.COGLIEVINA,R.BOELENS,S.PONGOR,A.PINTAR            
REVDAT   2   26-MAR-14 2MH3    1       JRNL                                     
REVDAT   1   05-FEB-14 2MH3    0                                                
JRNL        AUTH   M.POPOVIC,H.WIENK,M.COGLIEVINA,R.BOELENS,S.PONGOR,A.PINTAR   
JRNL        TITL   THE BASIC HELIX-LOOP-HELIX REGION OF THE TRANSCRIPTIONAL     
JRNL        TITL 2 REPRESSOR HAIRY AND ENHANCER OF SPLIT 1 IS PREORGANIZED TO   
JRNL        TITL 3 BIND DNA.                                                    
JRNL        REF    PROTEINS                      V.  82   537 2014              
JRNL        REFN                   ISSN 0887-3585                               
JRNL        PMID   24403087                                                     
JRNL        DOI    10.1002/PROT.24507                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2MH3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-NOV-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB103609.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 288                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : 50                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 2 MM [U-99% 13C; U-99% 15N]        
REMARK 210                                   PROTEIN, 50 MM POTASSIUM           
REMARK 210                                   PHOSPHATE, 90% H2O/10% D2O         
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : TRIPLE RESONANCE ASSIGNMENT;       
REMARK 210                                   RELAXATION; DNA TITRATION; NOESY   
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 900 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CCPN_ANALYSIS, CS-ROSETTA,         
REMARK 210                                   TALOS+, CING, NMRPIPE              
REMARK 210   METHOD USED                   : RESTRAINED MOLECULAR DYNAMICS      
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
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 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: 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  27       88.95     65.87                                   
REMARK 500  1 SER A  32      -45.66   -147.89                                   
REMARK 500  1 SER A  38      177.88    176.27                                   
REMARK 500  1 LYS A  67      -77.44    -57.41                                   
REMARK 500  1 LYS B  29       95.65    -67.93                                   
REMARK 500  1 LYS B  36       87.34   -158.54                                   
REMARK 500  1 SER B  38      -78.64   -152.96                                   
REMARK 500  1 LYS B  67      -73.80    -78.27                                   
REMARK 500  1 ALA B  94       36.99    -93.12                                   
REMARK 500  2 ARG A  35      -57.04   -166.61                                   
REMARK 500  2 LYS A  67      -76.99    -67.30                                   
REMARK 500  2 THR B  30       81.42     48.29                                   
REMARK 500  2 LYS B  67      -78.85    -82.75                                   
REMARK 500  2 SER B  73      -27.55     86.23                                   
REMARK 500  3 LYS A  27       93.05     56.32                                   
REMARK 500  3 PRO A  28       48.08    -71.78                                   
REMARK 500  3 ALA A  31      -25.94   -143.66                                   
REMARK 500  3 LYS A  36      117.00    177.68                                   
REMARK 500  3 SER A  38       36.70    -77.93                                   
REMARK 500  3 LYS A  66       73.77     57.72                                   
REMARK 500  3 ASP A  68      153.83    171.58                                   
REMARK 500  3 ALA B  31      107.72    -59.93                                   
REMARK 500  3 SER B  32       38.72   -143.44                                   
REMARK 500  3 GLU B  33      -72.60    -77.79                                   
REMARK 500  3 HIS B  34       18.38   -151.78                                   
REMARK 500  3 LYS B  67      -70.52    -82.83                                   
REMARK 500  3 ASP B  68      140.38   -174.72                                   
REMARK 500  3 LYS B  74       65.97   -150.22                                   
REMARK 500  4 GLU A  33      -12.31     73.90                                   
REMARK 500  4 LYS A  67      -74.98    -64.45                                   
REMARK 500  4 LYS B  27       85.42     63.77                                   
REMARK 500  4 THR B  30       88.43   -156.32                                   
REMARK 500  4 ALA B  31      -48.28   -177.09                                   
REMARK 500  4 LYS B  67      -79.12    -66.86                                   
REMARK 500  4 ASP B  68      146.25   -174.84                                   
REMARK 500  5 LYS A  29      -51.35   -132.72                                   
REMARK 500  5 GLU A  33      -65.93     70.16                                   
REMARK 500  5 SER A  37      -32.84     71.87                                   
REMARK 500  5 LYS A  67      -72.19    -65.57                                   
REMARK 500  5 ASP B  68      145.96   -171.99                                   
REMARK 500  6 PRO A  28       29.97    -76.51                                   
REMARK 500  6 LYS A  29      144.93     69.75                                   
REMARK 500  6 THR A  30      -37.22     70.69                                   
REMARK 500  6 THR B  30      -74.09     67.78                                   
REMARK 500  6 ALA B  31      124.99     61.92                                   
REMARK 500  6 SER B  32       79.13   -107.67                                   
REMARK 500  6 LYS B  67      -78.25    -76.66                                   
REMARK 500  6 ASP B  68      150.74    176.94                                   
REMARK 500  7 SER A  32     -172.57     63.16                                   
REMARK 500  7 SER A  37       75.08   -103.09                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     180 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  2 ARG B  71         0.07    SIDE CHAIN                              
REMARK 500  3 ARG A  46         0.07    SIDE CHAIN                              
REMARK 500  5 ARG A  71         0.09    SIDE CHAIN                              
REMARK 500 12 ARG A  46         0.09    SIDE CHAIN                              
REMARK 500 12 ARG B  46         0.08    SIDE CHAIN                              
REMARK 500 13 ARG A  71         0.09    SIDE CHAIN                              
REMARK 500 14 ARG A  47         0.08    SIDE CHAIN                              
REMARK 500 17 ARG A  71         0.08    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500  5 ARG B  47        24.7      L          L   OUTSIDE RANGE           
REMARK 500 10 GLU B  33        21.5      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 19614   RELATED DB: BMRB                                 
DBREF  2MH3 A   27    95  UNP    Q14469   HES1_HUMAN      27     95             
DBREF  2MH3 B   27    95  UNP    Q14469   HES1_HUMAN      27     95             
SEQADV 2MH3 MET A   26  UNP  Q14469              INITIATING METHIONINE          
SEQADV 2MH3 MET B   26  UNP  Q14469              INITIATING METHIONINE          
SEQRES   1 A   70  MET LYS PRO LYS THR ALA SER GLU HIS ARG LYS SER SER          
SEQRES   2 A   70  LYS PRO ILE MET GLU LYS ARG ARG ARG ALA ARG ILE ASN          
SEQRES   3 A   70  GLU SER LEU SER GLN LEU LYS THR LEU ILE LEU ASP ALA          
SEQRES   4 A   70  LEU LYS LYS ASP SER SER ARG HIS SER LYS LEU GLU LYS          
SEQRES   5 A   70  ALA ASP ILE LEU GLU MET THR VAL LYS HIS LEU ARG ASN          
SEQRES   6 A   70  LEU GLN ARG ALA GLN                                          
SEQRES   1 B   70  MET LYS PRO LYS THR ALA SER GLU HIS ARG LYS SER SER          
SEQRES   2 B   70  LYS PRO ILE MET GLU LYS ARG ARG ARG ALA ARG ILE ASN          
SEQRES   3 B   70  GLU SER LEU SER GLN LEU LYS THR LEU ILE LEU ASP ALA          
SEQRES   4 B   70  LEU LYS LYS ASP SER SER ARG HIS SER LYS LEU GLU LYS          
SEQRES   5 B   70  ALA ASP ILE LEU GLU MET THR VAL LYS HIS LEU ARG ASN          
SEQRES   6 B   70  LEU GLN ARG ALA GLN                                          
HELIX    1   1 LYS A   39  LYS A   66  1                                  28    
HELIX    2   2 SER A   70  LYS A   74  5                                   5    
HELIX    3   3 GLU A   76  ALA A   94  1                                  19    
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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