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Database: PDB
Entry: 2M0B
LinkDB: 2M0B
Original site: 2M0B 
HEADER    MEMBRANE PROTEIN                        24-OCT-12   2M0B              
TITLE     HOMODIMERIC TRANSMEMBRANE DOMAIN OF THE HUMAN RECEPTOR TYROSINE KINASE
TITLE    2 ERBB1 (EGFR, HER1) IN MICELLES                                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: EPIDERMAL GROWTH FACTOR RECEPTOR;                          
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: TRANSMEMBRANE REGION RESIDUES 634-677;                     
COMPND   5 SYNONYM: PROTO-ONCOGENE C-ERBB-1, RECEPTOR TYROSINE-PROTEIN KINASE   
COMPND   6 ERBB-1;                                                              
COMPND   7 EC: 2.7.10.1;                                                        
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: EGFR, ERBB, ERBB1, HER1;                                       
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS;                            
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PGEMEX-1/(TRX-TMERBB1)                     
KEYWDS    TRANSMEMBRANE DOMAIN, ERBB1, RECEPTOR, DIMERIZATION, TYROSINE KINASE, 
KEYWDS   2 MEMBRANE PROTEIN                                                     
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    D.M.LESOVOY,E.V.BOCHAROV,Y.E.PUSTOVALOVA,O.V.BOCHAROVA,A.S.ARSENIEV   
REVDAT   2   26-JUN-19 2M0B    1       JRNL                                     
REVDAT   1   30-OCT-13 2M0B    0                                                
JRNL        AUTH   E.V.BOCHAROV,D.M.LESOVOY,K.V.PAVLOV,Y.E.PUSTOVALOVA,         
JRNL        AUTH 2 O.V.BOCHAROVA,A.S.ARSENIEV                                   
JRNL        TITL   ALTERNATIVE PACKING OF EGFR TRANSMEMBRANE DOMAIN SUGGESTS    
JRNL        TITL 2 THAT PROTEIN-LIPID INTERACTIONS UNDERLIE SIGNAL CONDUCTION   
JRNL        TITL 3 ACROSS MEMBRANE.                                             
JRNL        REF    BIOCHIM. BIOPHYS. ACTA        V.1858  1254 2016              
JRNL        REFN                   ISSN 0006-3002                               
JRNL        PMID   26903218                                                     
JRNL        DOI    10.1016/J.BBAMEM.2016.02.023                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CYANA 3.0, CYANA 3.0                                 
REMARK   3   AUTHORS     : GUNTERT, MUMENTHALER AND WUTHRICH (CYANA),           
REMARK   3                 GUNTERT, MUMENTHALER AND WUTHRICH (CYANA)            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2M0B COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-NOV-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000103047.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 313                                
REMARK 210  PH                             : 5.0                                
REMARK 210  IONIC STRENGTH                 : 50                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.75 MM [U-99% 13C; U-99% 15N]     
REMARK 210                                   ERBB1TM, 0.75 MM ERBB1TM, 90 MM    
REMARK 210                                   [U-99% 2H] DPC, 0.3 MM SODIUM      
REMARK 210                                   AZIDE, 6 MM TCEP, 10 MM CITRIC     
REMARK 210                                   ACID, 20 MM NA2HPO4, 95% H2O/5%    
REMARK 210                                   D2O; 0.75 MM [U-99% 13C; U-99%     
REMARK 210                                   15N] ERBB1TM, 0.75 MM ERBB1TM,     
REMARK 210                                   90 MM [U-99% 2H] DPC, 0.3 MM       
REMARK 210                                   SODIUM AZIDE, 6 MM TCEP, 10 MM     
REMARK 210                                   CITRIC ACID, 20 MM NA2HPO4, 99.9%  
REMARK 210                                   D2O                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-15N TROSY;   
REMARK 210  2D 1H-13C CONSTANT TIME HSQC ALIPHATIC; 2D 1H-13C CONSTANT TIME     
REMARK 210  HSQC AROMATIC; 3D HNCO; 3D HNCA; 3D HN(CO)CA; 3D HN(CA)CO; 3D       
REMARK 210  HNHA; 3D HNHB; 3D HCCH-TOCSY; 3D 1H-15N(TROSY) NOESY; 3D 1H-13C     
REMARK 210  NOESY ALIPHATIC; 3D 1H-13C(CONSTANT TIME) NOESY ALIPHATIC; 15N,     
REMARK 210  13C-F1-FILTERED/F3-EDITED-NOESY                                     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CARA 1.8.4, MATHEMATICA            
REMARK 210   METHOD USED                   : SIMULATED ANNEALING, TORSION       
REMARK 210                                   ANGLE DYNAMICS                     
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : TARGET FUNCTION                    
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 CYS A 636       68.85   -159.78                                   
REMARK 500  1 PRO A 641       98.56    -69.71                                   
REMARK 500  1 ILE A 643       74.75   -119.08                                   
REMARK 500  1 PRO A 644     -170.94    -69.72                                   
REMARK 500  1 CYS B 636       73.40   -150.27                                   
REMARK 500  1 ILE B 643       74.82   -112.61                                   
REMARK 500  1 PRO B 644     -171.69    -69.81                                   
REMARK 500  2 PRO A 637       76.84    -69.75                                   
REMARK 500  2 PRO A 644     -166.09    -69.78                                   
REMARK 500  2 CYS B 636       73.17     54.23                                   
REMARK 500  2 PRO B 637       85.61    -69.79                                   
REMARK 500  2 PRO B 644     -164.89    -69.74                                   
REMARK 500  2 ILE B 673       98.29    -58.34                                   
REMARK 500  3 CYS A 636       69.76   -154.11                                   
REMARK 500  3 PRO A 644     -166.20    -69.78                                   
REMARK 500  3 CYS B 636       70.52   -152.58                                   
REMARK 500  3 PRO B 637       84.71    -69.79                                   
REMARK 500  3 THR B 638       42.58     37.81                                   
REMARK 500  3 PRO B 641     -172.36    -69.82                                   
REMARK 500  3 ILE B 643       71.91   -114.03                                   
REMARK 500  3 PRO B 644     -165.77    -69.77                                   
REMARK 500  3 HIS B 672      106.02    -59.41                                   
REMARK 500  4 PRO A 644     -165.73    -69.80                                   
REMARK 500  4 VAL A 674       63.52     62.41                                   
REMARK 500  4 CYS B 636       73.35   -119.50                                   
REMARK 500  4 PRO B 644     -164.79    -69.76                                   
REMARK 500  5 CYS A 636       73.95   -171.60                                   
REMARK 500  5 PRO A 637       87.35    -69.73                                   
REMARK 500  5 PRO A 644     -168.91    -69.74                                   
REMARK 500  5 PRO B 644     -166.20    -69.72                                   
REMARK 500  5 VAL B 674       97.73    -60.37                                   
REMARK 500  6 PRO A 644     -168.21    -69.81                                   
REMARK 500  6 HIS A 672       98.89    -58.07                                   
REMARK 500  6 LYS B 642     -165.17   -164.62                                   
REMARK 500  6 PRO B 644     -166.91    -69.71                                   
REMARK 500  7 PRO A 641     -170.68    -69.81                                   
REMARK 500  7 LYS A 642      146.66   -172.23                                   
REMARK 500  7 ILE A 643       74.15     54.05                                   
REMARK 500  7 PRO A 644     -169.02    -69.74                                   
REMARK 500  7 ILE A 673      -69.91    -98.23                                   
REMARK 500  7 PRO B 641       98.82    -69.77                                   
REMARK 500  7 PRO B 644     -167.93    -69.86                                   
REMARK 500  7 HIS B 672      -67.15    -97.87                                   
REMARK 500  8 PRO A 641       88.54    -69.77                                   
REMARK 500  8 ILE A 643       70.31     50.26                                   
REMARK 500  8 PRO A 644     -165.45    -69.75                                   
REMARK 500  8 CYS B 636       70.25     59.68                                   
REMARK 500  8 PRO B 644     -165.98    -69.72                                   
REMARK 500  9 CYS A 636       73.21   -175.06                                   
REMARK 500  9 LYS A 642      142.39   -171.13                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     128 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 18804   RELATED DB: BMRB                                 
DBREF  2M0B A  634   677  UNP    P00533   EGFR_HUMAN     634    677             
DBREF  2M0B B  634   677  UNP    P00533   EGFR_HUMAN     634    677             
SEQRES   1 A   44  GLU GLY CYS PRO THR ASN GLY PRO LYS ILE PRO SER ILE          
SEQRES   2 A   44  ALA THR GLY MET VAL GLY ALA LEU LEU LEU LEU LEU VAL          
SEQRES   3 A   44  VAL ALA LEU GLY ILE GLY LEU PHE MET ARG ARG ARG HIS          
SEQRES   4 A   44  ILE VAL ARG LYS ARG                                          
SEQRES   1 B   44  GLU GLY CYS PRO THR ASN GLY PRO LYS ILE PRO SER ILE          
SEQRES   2 B   44  ALA THR GLY MET VAL GLY ALA LEU LEU LEU LEU LEU VAL          
SEQRES   3 B   44  VAL ALA LEU GLY ILE GLY LEU PHE MET ARG ARG ARG HIS          
SEQRES   4 B   44  ILE VAL ARG LYS ARG                                          
HELIX    1   1 ILE A  646  ARG A  670  1                                  25    
HELIX    2   2 ILE B  646  ARG B  670  1                                  25    
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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