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Database: PDB
Entry: 2K6T
LinkDB: 2K6T
Original site: 2K6T 
HEADER    HORMONE                                 23-JUL-08   2K6T              
TITLE     SOLUTION STRUCTURE OF THE RELAXIN-LIKE FACTOR                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INSULIN-LIKE 3 A CHAIN;                                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 106-131;                                      
COMPND   5 SYNONYM: LEYDIG INSULIN-LIKE PEPTIDE, LEY-I-L, RELAXIN-LIKE FACTOR,  
COMPND   6 RLF;                                                                 
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: INSULIN-LIKE 3 B CHAIN;                                    
COMPND  10 CHAIN: B;                                                            
COMPND  11 FRAGMENT: UNP RESIDUES 25-55;                                        
COMPND  12 SYNONYM: LEYDIG INSULIN-LIKE PEPTIDE, LEY-I-L, RELAXIN-LIKE FACTOR,  
COMPND  13 RLF;                                                                 
COMPND  14 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HUMANS.;            
SOURCE   4 MOL_ID: 2;                                                           
SOURCE   5 SYNTHETIC: YES;                                                      
SOURCE   6 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HUMANS.             
KEYWDS    PROTEIN, CLEAVAGE ON PAIR OF BASIC RESIDUES, DISEASE MUTATION,        
KEYWDS   2 HORMONE, POLYMORPHISM, SECRETED                                      
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    E.E.BULLESBACH,M.A.S.HASS,M.R.JENSEN,D.F.HANSEN,S.M.KRISTENSEN,       
AUTHOR   2 C.SCHWABE,J.J.LED                                                    
REVDAT   3   16-MAR-22 2K6T    1       REMARK                                   
REVDAT   2   30-DEC-08 2K6T    1       JRNL                                     
REVDAT   1   16-DEC-08 2K6T    0                                                
JRNL        AUTH   E.E.BULLESBACH,M.A.S.HASS,M.R.JENSEN,D.F.HANSEN,             
JRNL        AUTH 2 S.M.KRISTENSEN,C.SCHWABE,J.J.LED                             
JRNL        TITL   SOLUTION STRUCTURE OF A CONFORMATIONALLY RESTRICTED FULLY    
JRNL        TITL 2 ACTIVE DERIVATIVE OF THE HUMAN RELAXIN-LIKE FACTOR           
JRNL        REF    BIOCHEMISTRY                  V.  47 13308 2008              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   19086273                                                     
JRNL        DOI    10.1021/BI801412W                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1, CNS 1.1, ARIA 2.1                           
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ         
REMARK   3                 (CNS), BRUNGER, ADAMS, CLORE, GROS, NILGES AND       
REMARK   3                 READ (CNS), LINGE, O'DONOGHUE AND NILGES (ARIA)      
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2K6T COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 29-JUL-08.                  
REMARK 100 THE DEPOSITION ID IS D_1000100748.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 293; 296; 301; 303; 306; 308;      
REMARK 210                                   313; 288; 308                      
REMARK 210  PH                             : 5.0; 5.0; 5.0; 5.0; 5.0; 5.0;      
REMARK 210                                   5.0; NULL; NULL                    
REMARK 210  IONIC STRENGTH                 : NULL; NULL; NULL; NULL; NULL;      
REMARK 210                                   NULL; NULL; NULL; NULL             
REMARK 210  PRESSURE                       : NULL; NULL; NULL; NULL; NULL;      
REMARK 210                                   NULL; NULL; NULL; NULL             
REMARK 210  SAMPLE CONTENTS                : 0.1 MM RLF; H2O SODIUM ACETATE,    
REMARK 210                                   0.2 MM RLF; H2O SODIUM ACETATE,    
REMARK 210                                   0.3 MM RLF; H2O SODIUM ACETATE,    
REMARK 210                                   0.6 MM RLF; H2O SODIUM ACETATE,    
REMARK 210                                   1.2 MM RLF; H2O SODIUM ACETATE,    
REMARK 210                                   92% H2O/8% D2O; 1.2 MM RLF; D2O    
REMARK 210                                   SODIUM ACETATE, 1.2 MM RLF; D2O,   
REMARK 210                                   100% D2O; 1.2 MM [U-15N] GLY(47),  
REMARK 210                                   GLY(48), ALA(107), ALA(112),       
REMARK 210                                   GLY(119) RLF; H2O SODIUM ACETATE,  
REMARK 210                                   0.6 MM [U-15N] GLY(47), GLY(48),   
REMARK 210                                   ALA(107), ALA(112), GLY(119)       
REMARK 210                                   RLF; H2O SODIUM ACETATE, 0.4 MM    
REMARK 210                                   [U-15N] GLY(47), GLY(48),          
REMARK 210                                   ALA(107), ALA(112), GLY(119) RLF;  
REMARK 210                                   H2O SODIUM ACETATE, 0.2 MM [U-     
REMARK 210                                   15N] GLY(47), GLY(48), ALA(107),   
REMARK 210                                   ALA(112), GLY(119) RLF; H2O        
REMARK 210                                   SODIUM ACETATE, 92% H2O/8% D2O     
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D DQF-COSY; 2D 1H-1H TOCSY; 2D    
REMARK 210                                   1H-13C HSQC; 2D 1H-1H NOESY; 2D    
REMARK 210                                   1H-15N HSQC; 2D 1H-15N HSQC-NOESY  
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 500 MHZ                   
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : ARIA 2.1, SPARKY 3.110, NMRPIPE,   
REMARK 210                                   PREDITOR                           
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS,            
REMARK 210                                   SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
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: STRUCTURE WAS DETERMINED USING HOMONUCLEAR NOE               
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: 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 ALA A 108     -155.49   -129.35                                   
REMARK 500  1 THR A 109     -157.27    -74.98                                   
REMARK 500  1 THR B  26      119.23     54.34                                   
REMARK 500  1 PRO B  27     -157.33    -93.89                                   
REMARK 500  1 ARG B  50      -44.05   -157.44                                   
REMARK 500  1 TRP B  51       -0.76     63.01                                   
REMARK 500  1 SER B  52      -74.98    -71.78                                   
REMARK 500  1 THR B  53      -77.57     53.73                                   
REMARK 500  2 ALA A 107      -18.95   -155.10                                   
REMARK 500  2 ALA A 108     -165.49   -107.26                                   
REMARK 500  2 THR A 109     -159.67    -77.56                                   
REMARK 500  2 PRO A 111       -4.21    -59.71                                   
REMARK 500  2 GLN A 122        0.09    -65.27                                   
REMARK 500  2 GLU B  28       65.32     35.85                                   
REMARK 500  2 PRO B  49     -135.09    -68.67                                   
REMARK 500  2 SER B  52      175.67     60.45                                   
REMARK 500  2 THR B  53      -47.52   -154.65                                   
REMARK 500  2 GLU B  54       72.92   -157.04                                   
REMARK 500  3 ALA A 107       21.78   -155.38                                   
REMARK 500  3 ALA A 108     -161.89   -105.15                                   
REMARK 500  3 THR A 109     -149.40    -75.66                                   
REMARK 500  3 SER A 118      -72.70   -106.66                                   
REMARK 500  3 PRO B  27     -159.18    -98.03                                   
REMARK 500  3 CYS B  46      -57.71   -124.15                                   
REMARK 500  3 ARG B  50      -42.43   -158.62                                   
REMARK 500  3 TRP B  51       -1.40     64.10                                   
REMARK 500  3 THR B  53      -45.80   -156.59                                   
REMARK 500  4 ALA A 108     -159.28   -105.53                                   
REMARK 500  4 THR A 109     -157.76    -75.29                                   
REMARK 500  4 PRO A 111        2.25    -65.42                                   
REMARK 500  4 SER A 118      -36.09   -138.33                                   
REMARK 500  4 PRO B  27     -157.41    -96.80                                   
REMARK 500  4 ARG B  30       34.78     37.67                                   
REMARK 500  4 ARG B  44      -39.37    -36.22                                   
REMARK 500  4 CYS B  46      -63.98   -147.38                                   
REMARK 500  4 PRO B  49      -72.05    -70.72                                   
REMARK 500  4 ARG B  50      -38.25   -152.39                                   
REMARK 500  4 THR B  53      -59.43   -154.73                                   
REMARK 500  5 ALA A 107      -77.68    -97.09                                   
REMARK 500  5 THR A 109     -137.82    -76.36                                   
REMARK 500  5 ALA A 112      -57.15    164.85                                   
REMARK 500  5 GLN A 122        2.67    -62.13                                   
REMARK 500  5 PRO B  27     -158.56    -97.80                                   
REMARK 500  5 ARG B  44      -38.33    -38.68                                   
REMARK 500  5 PRO B  49       47.72    -84.67                                   
REMARK 500  5 ARG B  50      -23.63     67.37                                   
REMARK 500  5 TRP B  51       15.22     56.91                                   
REMARK 500  5 THR B  53      -41.64   -154.16                                   
REMARK 500  6 ALA A 108     -164.84   -105.13                                   
REMARK 500  6 THR A 109     -156.71    -76.77                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     213 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2H8B   RELATED DB: PDB                                   
REMARK 900 INDEPENDENT STRUCTURE ASSIGNMENT                                     
REMARK 900 RELATED ID: 2K6U   RELATED DB: PDB                                   
REMARK 900 CROSS-LINKED DERIVATIVE DETERMINE UNDER THE SAME EXPERIMENTAL        
REMARK 900 CONDITIONS                                                           
DBREF  2K6T A  106   131  UNP    P51460   INSL3_HUMAN    106    131             
DBREF  2K6T B   25    55  UNP    P51460   INSL3_HUMAN     25     55             
SEQRES   1 A   26  ALA ALA ALA THR ASN PRO ALA ARG TYR CYS CYS LEU SER          
SEQRES   2 A   26  GLY CYS THR GLN GLN ASP LEU LEU THR LEU CYS PRO TYR          
SEQRES   1 B   31  PRO THR PRO GLU MET ARG GLU LYS LEU CYS GLY HIS HIS          
SEQRES   2 B   31  PHE VAL ARG ALA LEU VAL ARG VAL CYS GLY GLY PRO ARG          
SEQRES   3 B   31  TRP SER THR GLU ALA                                          
HELIX    1   1 ASN A  110  SER A  118  1                                   9    
HELIX    2   2 THR A  121  CYS A  129  1                                   9    
HELIX    3   3 GLY B   35  CYS B   46  1                                  12    
SSBOND   1 CYS A  115    CYS A  120                          1555   1555  2.03  
SSBOND   2 CYS A  116    CYS B   34                          1555   1555  2.03  
SSBOND   3 CYS A  129    CYS B   46                          1555   1555  2.04  
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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