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Database: PDB
Entry: 2KSB
LinkDB: 2KSB
Original site: 2KSB 
HEADER    NEUROPEPTIDE RECEPTOR/NEUROPEPTIDE      31-DEC-09   2KSB              
TITLE     SUBSTANCE P IN ISOTROPIC Q=0.25 DMPC/CHAPS/GM1 BICELLES AS A LIGAND   
TITLE    2 FOR NK1R                                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUBSTANCE-P RECEPTOR;                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 1-364;                                        
COMPND   5 SYNONYM: SPR, NK-1 RECEPTOR, NK-1R, TACHYKININ RECEPTOR 1;           
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: SUBSTANCE P;                                               
COMPND   8 CHAIN: B;                                                            
COMPND   9 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 MOL_ID: 2;                                                           
SOURCE   6 SYNTHETIC: YES;                                                      
SOURCE   7 OTHER_DETAILS: SYNTHETIC PEPTIDE                                     
KEYWDS    SUBSTANCE P, DMPC/CHAPS/GM1 BICELLE, AUTODOCK, NK1R, NEUROPEPTIDE     
KEYWDS   2 RECEPTOR-NEUROPEPTIDE COMPLEX                                        
EXPDTA    SOLUTION NMR                                                          
NUMMDL    5                                                                     
AUTHOR    A.GAYEN,C.MUKHOPADHYAY                                                
REVDAT   3   26-FEB-20 2KSB    1       REMARK                                   
REVDAT   2   17-NOV-10 2KSB    1       REMARK                                   
REVDAT   1   03-NOV-10 2KSB    0                                                
JRNL        AUTH   A.GAYEN,S.K.GOSWAMI,C.MUKHOPADHYAY                           
JRNL        TITL   NMR EVIDENCE OF GM1-INDUCED CONFORMATIONAL CHANGE OF         
JRNL        TITL 2 SUBSTANCE P USING ISOTROPIC BICELLES                         
JRNL        REF    BIOCHIM.BIOPHYS.ACTA                       2010              
JRNL        REFN                   ISSN 0006-3002                               
JRNL        PMID   20937248                                                     
JRNL        DOI    10.1016/J.BBAMEM.2010.09.023                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : SPARKY-WIN32, AUTODOCK 4.0                           
REMARK   3   AUTHORS     : THOMAS GODDAR (SPARKY-WIN32), ARTHUR J. OLSON        
REMARK   3                 (AUTODOCK)                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: SUBSTANCE P WITH NK1, SUBSTANCE P IN      
REMARK   3  DMPC/CHAPS/GM1 BICELLES FROM XPLOR; THE STRUCTURES ARE PRODUCED     
REMARK   3  AFTER DOCKING USING AUTODOCK USING EXPERIMENTAL NMR ON CHAIN B      
REMARK   4                                                                      
REMARK   4 2KSB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 25-JAN-10.                  
REMARK 100 THE DEPOSITION ID IS D_1000101512.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 5.5                                
REMARK 210  IONIC STRENGTH                 : MINIMUM                            
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 3.92 MM SUBSTANCE P-1, 18.5 MM     
REMARK 210                                   DMPC-2, 74.0 MM CHAPS-3, 5.55 MM   
REMARK 210                                   GM1-4, 90% H2O/10% D2O             
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H TOCSY; 2D 1H-1H NOESY;    
REMARK 210                                   2D DQF-COSY                        
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XPLOR 2.17.0, AUTODOCK 4.0         
REMARK 210   METHOD USED                   : MOLECULAR DYNAMICS, SIMULATED      
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 20                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 5                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : HIGHEST BINDING 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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-5                                                         
REMARK 465     RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
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  HG21  THR A    17     H    SER A    20              0.92            
REMARK 500   HB3  LYS A    61     HG   SER A   347              0.99            
REMARK 500   HA2  GLY A   315     HD1  HIS A   318              1.01            
REMARK 500  HD12  LEU A   161    HG13  VAL A   200              1.04            
REMARK 500  HD21  LEU A   334     HA   LYS A   337              1.06            
REMARK 500   HE1  MET A   336     HB   VAL A   351              1.07            
REMARK 500   HB2  PRO A   175     HA   GLN A   284              1.10            
REMARK 500   HG3  MET A    63     HE2  TYR A   341              1.11            
REMARK 500  HE21  GLN A   165    HG13  ILE A   182              1.12            
REMARK 500   HG1  THR A    65     H    ASN A    68              1.13            
REMARK 500   HA3  GLY A   315     HH   TYR A   341              1.13            
REMARK 500  HG22  THR A   170     HA   GLU A   193              1.13            
REMARK 500   HB2  TYR A   278     H    PHE A   282              1.13            
REMARK 500  HG22  VAL A    66     HG1  THR A   147              1.14            
REMARK 500   HB2  PRO A   188    HD11  ILE A   191              1.14            
REMARK 500  HD12  ILE A   182     HD2  TYR A   196              1.14            
REMARK 500   HA   TYR A   278     HB2  PHE A   282              1.16            
REMARK 500   HG3  ARG A    62     HA   MET A   336              1.17            
REMARK 500   HG   LEU A   342     H    GLN A   343              1.18            
REMARK 500   HG3  GLU A   335     HA   ARG A   340              1.19            
REMARK 500   HB2  TYR A   121    HD12  ILE A   154              1.20            
REMARK 500   HB3  MET A   174     HD2  PRO A   175              1.21            
REMARK 500   HD2  TYR A   131     HE3  MET A   132              1.21            
REMARK 500  HG23  VAL A    43    HG23  THR A    86              1.21            
REMARK 500   H    LEU A   342     HB2  SER A   347              1.22            
REMARK 500  HD11  LEU A   102     HD1  PHE B   372              1.22            
REMARK 500  HE21  GLN A   284     HG2  GLN A   285              1.23            
REMARK 500  HD12  ILE A    57    HG11  VAL A    72              1.23            
REMARK 500  HG21  THR A    91     HD2  HIS A    95              1.24            
REMARK 500  HD13  LEU A   161     HB   ILE A   204              1.24            
REMARK 500   HD1  TYR A    39    HD11  ILE A    42              1.25            
REMARK 500  HE22  GLN A   139     HA   THR A   360              1.26            
REMARK 500  HD22  LEU A    71     HE1  TYR A   305              1.26            
REMARK 500  HG23  VAL A    66     HE2  PHE A    70              1.26            
REMARK 500   HB3  PRO A    13    HH21  ARG B   365              1.26            
REMARK 500   HE2  HIS A   197     HA   LEU A   269              1.27            
REMARK 500   HB3  ASN A    85     HG3  PRO A   112              1.27            
REMARK 500   HG3  LYS A   194     HH   TYR A   272              1.27            
REMARK 500   HZ   PHE A   110    HD13  LEU A   159              1.28            
REMARK 500   HA   ARG A   311     HD1  TYR A   331              1.28            
REMARK 500  HG21  THR A    67    HD13  LEU A    71              1.29            
REMARK 500   HA   VAL A    66     HD2  TYR A    69              1.29            
REMARK 500   HB2  ARG A   340     HA3  GLY A   346              1.30            
REMARK 500   HA   GLN A   165     HB2  SER A   169              1.31            
REMARK 500   HB2  LEU A     5     HD3  PRO A     6              1.32            
REMARK 500   HE2  TYR A    39     HB2  ASN A    89              1.34            
REMARK 500  HG22  THR A   124    HG13  ILE A   212              1.35            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (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,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500  1 PRO A  22   N   -  CA  -  C   ANGL. DEV. =  16.8 DEGREES          
REMARK 500  1 TRP A  98   CB  -  CG  -  CD2 ANGL. DEV. =  -8.3 DEGREES          
REMARK 500  1 TRP A  98   CB  -  CG  -  CD1 ANGL. DEV. =   7.8 DEGREES          
REMARK 500  1 ARG A 177   C   -  N   -  CA  ANGL. DEV. = -16.0 DEGREES          
REMARK 500  1 ARG A 177   N   -  CA  -  C   ANGL. DEV. =  21.0 DEGREES          
REMARK 500  1 ARG A 177   CA  -  C   -  N   ANGL. DEV. = -13.9 DEGREES          
REMARK 500  1 VAL A 178   N   -  CA  -  CB  ANGL. DEV. =  15.4 DEGREES          
REMARK 500  2 PRO A  22   N   -  CA  -  C   ANGL. DEV. =  16.8 DEGREES          
REMARK 500  2 TRP A  98   CB  -  CG  -  CD2 ANGL. DEV. =  -8.3 DEGREES          
REMARK 500  2 TRP A  98   CB  -  CG  -  CD1 ANGL. DEV. =   7.8 DEGREES          
REMARK 500  2 ARG A 177   C   -  N   -  CA  ANGL. DEV. = -16.0 DEGREES          
REMARK 500  2 ARG A 177   N   -  CA  -  C   ANGL. DEV. =  21.0 DEGREES          
REMARK 500  2 ARG A 177   CA  -  C   -  N   ANGL. DEV. = -13.9 DEGREES          
REMARK 500  2 VAL A 178   N   -  CA  -  CB  ANGL. DEV. =  15.4 DEGREES          
REMARK 500  3 PRO A  22   N   -  CA  -  C   ANGL. DEV. =  16.9 DEGREES          
REMARK 500  3 TRP A  98   CB  -  CG  -  CD2 ANGL. DEV. =  -8.3 DEGREES          
REMARK 500  3 TRP A  98   CB  -  CG  -  CD1 ANGL. DEV. =   7.8 DEGREES          
REMARK 500  3 ARG A 177   C   -  N   -  CA  ANGL. DEV. = -16.0 DEGREES          
REMARK 500  3 ARG A 177   N   -  CA  -  C   ANGL. DEV. =  21.0 DEGREES          
REMARK 500  3 ARG A 177   CA  -  C   -  N   ANGL. DEV. = -13.9 DEGREES          
REMARK 500  3 VAL A 178   N   -  CA  -  CB  ANGL. DEV. =  15.4 DEGREES          
REMARK 500  4 PRO A  22   N   -  CA  -  C   ANGL. DEV. =  16.8 DEGREES          
REMARK 500  4 TRP A  98   CB  -  CG  -  CD2 ANGL. DEV. =  -8.4 DEGREES          
REMARK 500  4 TRP A  98   CB  -  CG  -  CD1 ANGL. DEV. =   7.8 DEGREES          
REMARK 500  4 ARG A 177   C   -  N   -  CA  ANGL. DEV. = -16.0 DEGREES          
REMARK 500  4 ARG A 177   N   -  CA  -  C   ANGL. DEV. =  21.0 DEGREES          
REMARK 500  4 ARG A 177   CA  -  C   -  N   ANGL. DEV. = -13.9 DEGREES          
REMARK 500  4 VAL A 178   N   -  CA  -  CB  ANGL. DEV. =  15.4 DEGREES          
REMARK 500  5 PRO A  22   N   -  CA  -  C   ANGL. DEV. =  16.9 DEGREES          
REMARK 500  5 TRP A  98   CB  -  CG  -  CD2 ANGL. DEV. =  -8.3 DEGREES          
REMARK 500  5 TRP A  98   CB  -  CG  -  CD1 ANGL. DEV. =   7.8 DEGREES          
REMARK 500  5 ARG A 177   C   -  N   -  CA  ANGL. DEV. = -16.1 DEGREES          
REMARK 500  5 ARG A 177   N   -  CA  -  C   ANGL. DEV. =  21.0 DEGREES          
REMARK 500  5 ARG A 177   CA  -  C   -  N   ANGL. DEV. = -13.9 DEGREES          
REMARK 500  5 VAL A 178   N   -  CA  -  CB  ANGL. DEV. =  15.4 DEGREES          
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 ASP A  10       51.89   -105.89                                   
REMARK 500  1 ASN A  96        4.53     82.80                                   
REMARK 500  1 LEU A 142      147.43    175.72                                   
REMARK 500  1 TYR A 168      106.82    -59.96                                   
REMARK 500  1 GLU A 172      160.56    132.34                                   
REMARK 500  1 HIS A 187       45.14   -109.14                                   
REMARK 500  1 PRO A 188      101.81    -41.57                                   
REMARK 500  1 THR A 222     -137.52    -76.93                                   
REMARK 500  1 TRP A 224     -168.04   -119.33                                   
REMARK 500  1 SER A 233      106.70     99.51                                   
REMARK 500  1 ASP A 234       11.27     56.01                                   
REMARK 500  1 HIS A 237      147.05    104.29                                   
REMARK 500  1 LEU A 279     -118.74    -76.96                                   
REMARK 500  1 PRO A 324      -75.58    -58.99                                   
REMARK 500  1 ILE A 326       78.57   -104.51                                   
REMARK 500  1 SER A 327     -152.84    -77.47                                   
REMARK 500  1 ASP A 330     -172.04     51.60                                   
REMARK 500  1 THR A 339     -126.20   -156.28                                   
REMARK 500  1 LEU A 342     -171.86   -178.51                                   
REMARK 500  1 THR A 344     -152.14   -132.70                                   
REMARK 500  1 GLN A 345     -124.93     66.31                                   
REMARK 500  1 GLU A 355      158.90     82.82                                   
REMARK 500  1 GLN B 369       51.15    -94.78                                   
REMARK 500  1 PHE B 371       20.97    -75.78                                   
REMARK 500  2 ASP A  10       51.85   -105.84                                   
REMARK 500  2 ASN A  96        4.53     82.79                                   
REMARK 500  2 LEU A 142      147.43    175.74                                   
REMARK 500  2 TYR A 168      106.83    -60.00                                   
REMARK 500  2 GLU A 172      160.58    132.37                                   
REMARK 500  2 HIS A 187       45.14   -109.13                                   
REMARK 500  2 PRO A 188      101.81    -41.55                                   
REMARK 500  2 THR A 222     -137.57    -76.91                                   
REMARK 500  2 TRP A 224     -168.04   -119.30                                   
REMARK 500  2 SER A 233      106.70     99.46                                   
REMARK 500  2 ASP A 234       11.28     56.01                                   
REMARK 500  2 HIS A 237      147.03    104.29                                   
REMARK 500  2 LEU A 279     -118.75    -76.92                                   
REMARK 500  2 PRO A 324      -75.57    -59.00                                   
REMARK 500  2 ILE A 326       78.54   -104.51                                   
REMARK 500  2 SER A 327     -152.89    -77.49                                   
REMARK 500  2 ASP A 330     -172.00     51.60                                   
REMARK 500  2 THR A 339     -126.18   -156.30                                   
REMARK 500  2 LEU A 342     -171.87   -178.57                                   
REMARK 500  2 THR A 344     -152.18   -132.71                                   
REMARK 500  2 GLN A 345     -124.98     66.37                                   
REMARK 500  2 GLU A 355      158.89     82.80                                   
REMARK 500  2 GLN B 369       51.25    -94.84                                   
REMARK 500  2 PHE B 371       21.04    -75.82                                   
REMARK 500  3 ASP A  10       51.85   -105.86                                   
REMARK 500  3 ASN A  96        4.50     82.84                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     119 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 SER A  176     ARG A  177          1      -135.76                    
REMARK 500 ARG A  177     VAL A  178          1       149.22                    
REMARK 500 SER A  176     ARG A  177          2      -135.75                    
REMARK 500 ARG A  177     VAL A  178          2       149.20                    
REMARK 500 SER A  176     ARG A  177          3      -135.73                    
REMARK 500 ARG A  177     VAL A  178          3       149.22                    
REMARK 500 SER A  176     ARG A  177          4      -135.75                    
REMARK 500 ARG A  177     VAL A  178          4       149.22                    
REMARK 500 SER A  176     ARG A  177          5      -135.79                    
REMARK 500 ARG A  177     VAL A  178          5       149.23                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 20117   RELATED DB: BMRB                                 
REMARK 900 NMR ENSEMBLE OF 40 STRUCTURES OF SUBSTANCE P IN DMPC/CHAPS/GM1       
REMARK 900 BICELLE                                                              
DBREF  2KSB A    1   364  UNP    P25103   NK1R_HUMAN       1    364             
DBREF  2KSB B  365   375  UNP    P20366   TKN1_HUMAN      58     68             
SEQRES   1 A  364  MET ASP ASN VAL LEU PRO VAL ASP SER ASP LEU SER PRO          
SEQRES   2 A  364  ASN ILE SER THR ASN THR SER GLU PRO ASN GLN PHE VAL          
SEQRES   3 A  364  GLN PRO ALA TRP GLN ILE VAL LEU TRP ALA ALA ALA TYR          
SEQRES   4 A  364  THR VAL ILE VAL VAL THR SER VAL VAL GLY ASN VAL VAL          
SEQRES   5 A  364  VAL MET TRP ILE ILE LEU ALA HIS LYS ARG MET ARG THR          
SEQRES   6 A  364  VAL THR ASN TYR PHE LEU VAL ASN LEU ALA PHE ALA GLU          
SEQRES   7 A  364  ALA SER MET ALA ALA PHE ASN THR VAL VAL ASN PHE THR          
SEQRES   8 A  364  TYR ALA VAL HIS ASN GLU TRP TYR TYR GLY LEU PHE TYR          
SEQRES   9 A  364  CYS LYS PHE HIS ASN PHE PHE PRO ILE ALA ALA VAL PHE          
SEQRES  10 A  364  ALA SER ILE TYR SER MET THR ALA VAL ALA PHE ASP ARG          
SEQRES  11 A  364  TYR MET ALA ILE ILE HIS PRO LEU GLN PRO ARG LEU SER          
SEQRES  12 A  364  ALA THR ALA THR LYS VAL VAL ILE CYS VAL ILE TRP VAL          
SEQRES  13 A  364  LEU ALA LEU LEU LEU ALA PHE PRO GLN GLY TYR TYR SER          
SEQRES  14 A  364  THR THR GLU THR MET PRO SER ARG VAL VAL CYS MET ILE          
SEQRES  15 A  364  GLU TRP PRO GLU HIS PRO ASN LYS ILE TYR GLU LYS VAL          
SEQRES  16 A  364  TYR HIS ILE CYS VAL THR VAL LEU ILE TYR PHE LEU PRO          
SEQRES  17 A  364  LEU LEU VAL ILE GLY TYR ALA TYR THR VAL VAL GLY ILE          
SEQRES  18 A  364  THR LEU TRP ALA SER GLU ILE PRO GLY ASP SER SER ASP          
SEQRES  19 A  364  ARG TYR HIS GLU GLN VAL SER ALA LYS ARG LYS VAL VAL          
SEQRES  20 A  364  LYS MET MET ILE VAL VAL VAL CYS THR PHE ALA ILE CYS          
SEQRES  21 A  364  TRP LEU PRO PHE HIS ILE PHE PHE LEU LEU PRO TYR ILE          
SEQRES  22 A  364  ASN PRO ASP LEU TYR LEU LYS LYS PHE ILE GLN GLN VAL          
SEQRES  23 A  364  TYR LEU ALA ILE MET TRP LEU ALA MET SER SER THR MET          
SEQRES  24 A  364  TYR ASN PRO ILE ILE TYR CYS CYS LEU ASN ASP ARG PHE          
SEQRES  25 A  364  ARG LEU GLY PHE LYS HIS ALA PHE ARG CYS CYS PRO PHE          
SEQRES  26 A  364  ILE SER ALA GLY ASP TYR GLU GLY LEU GLU MET LYS SER          
SEQRES  27 A  364  THR ARG TYR LEU GLN THR GLN GLY SER VAL TYR LYS VAL          
SEQRES  28 A  364  SER ARG LEU GLU THR THR ILE SER THR VAL VAL GLY ALA          
SEQRES   1 B   11  ARG PRO LYS PRO GLN GLN PHE PHE GLY LEU MET                  
HELIX    1   1 PRO A   28  HIS A   60  1                                  33    
HELIX    2   2 THR A   65  PHE A   84  1                                  20    
HELIX    3   3 PHE A   84  ASN A   96  1                                  13    
HELIX    4   4 GLY A  101  HIS A  136  1                                  36    
HELIX    5   5 SER A  143  PHE A  163  1                                  21    
HELIX    6   6 TYR A  192  TYR A  205  1                                  14    
HELIX    7   7 TYR A  205  THR A  222  1                                  18    
HELIX    8   8 HIS A  237  ASN A  274  1                                  38    
HELIX    9   9 ILE A  283  ASN A  309  1                                  27    
HELIX   10  10 ASN A  309  ARG A  321  1                                  13    
HELIX   11  11 PHE B  371  MET B  375  5                                   5    
SSBOND   1 CYS A  105    CYS A  180                          1555   1555  2.03  
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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