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Database: PDB
Entry: 2MV1
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HEADER    SIGNALING PROTEIN                       19-SEP-14   2MV1              
TITLE     SOLUTION NMR STRUCTURE OF HUMAN RELAXIN-2                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: RELAXIN B CHAIN;                                           
COMPND   3 CHAIN: B;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 MOL_ID: 2;                                                           
COMPND   6 MOLECULE: RELAXIN A CHAIN;                                           
COMPND   7 CHAIN: A;                                                            
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
SOURCE   5 ORGANISM_TAXID: 9606;                                                
SOURCE   6 OTHER_DETAILS: ASSEMBLED BY FMOC BASED SPPS AND COMBINED WITH ENTITY 
SOURCE   7 2 USING REGIOSELECTIVE DISULPHIDE BOND FORMATION;                    
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 SYNTHETIC: YES;                                                      
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
SOURCE  12 ORGANISM_TAXID: 9606;                                                
SOURCE  13 OTHER_DETAILS: ASSEMBLED BY FMOC BASED SPPS AND COMBINED WITH ENTITY 
SOURCE  14 1 USING REGIOSELECTIVE DISULPHIDE BOND FORMATION                     
KEYWDS    INSULIN/RELAXIN FAMILY FOLD, SIGNALLING PROTEIN, SIGNALING PROTEIN    
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    L.M.HAUGAARD-KEDSTROM,K.ROSENGREN                                     
REVDAT   3   25-DEC-19 2MV1    1       REMARK SEQADV SEQRES LINK                
REVDAT   2   22-APR-15 2MV1    1       JRNL                                     
REVDAT   1   04-FEB-15 2MV1    0                                                
JRNL        AUTH   L.M.HAUGAARD-KEDSTROM,M.A.HOSSAIN,N.L.DALY,R.A.BATHGATE,     
JRNL        AUTH 2 E.RINDERKNECHT,J.D.WADE,D.J.CRAIK,K.J.ROSENGREN              
JRNL        TITL   SOLUTION STRUCTURE, AGGREGATION BEHAVIOR, AND FLEXIBILITY OF 
JRNL        TITL 2 HUMAN RELAXIN-2.                                             
JRNL        REF    ACS CHEM.BIOL.                V.  10   891 2015              
JRNL        REFN                   ISSN 1554-8929                               
JRNL        PMID   25547165                                                     
JRNL        DOI    10.1021/CB500918V                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : TOPSPIN 2.3, CNS 2.1                                 
REMARK   3   AUTHORS     : BRUKER BIOSPIN (TOPSPIN), BRUNGER, ADAMS, CLORE,     
REMARK   3                 GROS, NILGES AND READ (CNS)                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: STRUCTURES WERE CALCULATED USING          
REMARK   3  CARTESIAN DYNAMICS IN CNS AND SUBSEQUENTLY REFINED AND ENERGY       
REMARK   3  MINIMISED IN EXPLICIT SOLVENT.                                      
REMARK   4                                                                      
REMARK   4 2MV1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-SEP-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000104079.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 4                                  
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1 MM PROTEIN_1, 1 MM PROTEIN_2,    
REMARK 210                                   90% H2O/10% D2O; 1 MM PROTEIN_1,   
REMARK 210                                   1 MM PROTEIN_2, 100% D2O           
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D DQF-COSY; 2D 1H-1H TOCSY; 2D    
REMARK 210                                   1H-1H NOESY; 2D 1H-13C HSQC        
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN 2.3, CARA, CYANA 2.0       
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
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: 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: B, 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                                                                      
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 GLU B   5     -101.24   -134.92                                   
REMARK 500  1 GLU B   6      122.41     54.27                                   
REMARK 500  1 MET B  25       33.01    -92.18                                   
REMARK 500  1 HIS A  12      -63.67    -92.31                                   
REMARK 500  2 MET B  25       47.66   -141.13                                   
REMARK 500  2 HIS A  12      -69.66    -94.64                                   
REMARK 500  2 PHE A  23      -82.64   -111.59                                   
REMARK 500  3 HIS A  12      -68.36    -92.84                                   
REMARK 500  6 GLU B   5      -89.59   -116.79                                   
REMARK 500  6 GLU B   6      122.90     64.69                                   
REMARK 500  6 MET B  25       89.41   -166.23                                   
REMARK 500  8 MET B  25       92.29    179.09                                   
REMARK 500  9 LYS B   9       75.24   -116.26                                   
REMARK 500  9 PHE A  23      -55.15   -129.36                                   
REMARK 500 10 PHE A  23      -62.03   -121.89                                   
REMARK 500 11 MET B  25       62.04   -106.69                                   
REMARK 500 11 SER B  26       30.70    -82.45                                   
REMARK 500 11 PHE A  23      -53.12   -121.01                                   
REMARK 500 12 PHE A  23      -66.19   -130.02                                   
REMARK 500 13 SER B  26       14.92    -67.63                                   
REMARK 500 14 HIS A  12      -61.70    -95.16                                   
REMARK 500 15 SER B  26       37.08    -80.82                                   
REMARK 500 16 PHE A  23      -65.69   -104.14                                   
REMARK 500 18 SER B  26       33.93    -85.51                                   
REMARK 500 19 SER B  26       45.61   -108.87                                   
REMARK 500 20 MET B  25       31.31    178.68                                   
REMARK 500 20 VAL A  13      -50.07   -121.54                                   
REMARK 500 20 PHE A  23      -68.86   -107.14                                   
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 A  18         0.08    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6RLX   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN RELAXIN-2                                 
REMARK 900 RELATED ID: 2FHW   RELATED DB: PDB                                   
REMARK 900 SOLUTION NMR STRUCTURE OF HUMAN RELAXIN-3                            
REMARK 900 RELATED ID: 25238   RELATED DB: BMRB                                 
DBREF  2MV1 B    1    29  UNP    P04090   REL2_HUMAN      25     53             
DBREF  2MV1 A    2    24  UNP    P04090   REL2_HUMAN     163    185             
SEQADV 2MV1 NH2 B   30  UNP  P04090              AMIDATION                      
SEQADV 2MV1 PCA A    1  UNP  P04090              EXPRESSION TAG                 
SEQADV 2MV1 NH2 A   25  UNP  P04090              AMIDATION                      
SEQRES   1 B   30  ASP SER TRP MET GLU GLU VAL ILE LYS LEU CYS GLY ARG          
SEQRES   2 B   30  GLU LEU VAL ARG ALA GLN ILE ALA ILE CYS GLY MET SER          
SEQRES   3 B   30  THR TRP SER NH2                                              
SEQRES   1 A   25  PCA LEU TYR SER ALA LEU ALA ASN LYS CYS CYS HIS VAL          
SEQRES   2 A   25  GLY CYS THR LYS ARG SER LEU ALA ARG PHE CYS NH2              
MODRES 2MV1 PCA A    1  GLN  PYROGLUTAMIC ACID                                  
HET    NH2  B  30       3                                                       
HET    PCA  A   1      13                                                       
HET    NH2  A  25       3                                                       
HETNAM     NH2 AMINO GROUP                                                      
HETNAM     PCA PYROGLUTAMIC ACID                                                
FORMUL   1  NH2    2(H2 N)                                                      
FORMUL   2  PCA    C5 H7 N O3                                                   
HELIX    1   1 CYS B   11  MET B   25  1                                  15    
HELIX    2   2 LEU A    2  VAL A   13  1                                  12    
HELIX    3   3 LYS A   17  CYS A   24  1                                   8    
SHEET    1   A 2 VAL B   7  ILE B   8  0                                        
SHEET    2   A 2 CYS A  15  THR A  16 -1  O  CYS A  15   N  ILE B   8           
SSBOND   1 CYS B   11    CYS A   11                          1555   1555  2.03  
SSBOND   2 CYS B   23    CYS A   24                          1555   1555  2.03  
SSBOND   3 CYS A   10    CYS A   15                          1555   1555  2.01  
LINK         C   PCA A   1                 N   LEU A   2     1555   1555  1.32  
LINK         C   SER B  29                 N   NH2 B  30     1555   1555  1.31  
LINK         C   CYS A  24                 N   NH2 A  25     1555   1555  1.31  
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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