Header list of 1d6g.pdb file
Complete list - 7 202 Bytes
HEADER HORMONE/GROWTH FACTOR 13-OCT-99 1D6G
TITLE MOLECULAR COMPLEX OF CHOLECYSTOKININ-8 AND N-TERMINUS OF THE
TITLE 2 CHOLECYSTOKININ A RECEPTOR BY NMR SPECTROSCOPY
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CHOLECYSTOKININ TYPE A RECEPTOR;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: N-TERMINAL DOMAIN (1-47);
COMPND 5 SYNONYM: CCK-A-RECEPTOR;
COMPND 6 ENGINEERED: YES;
COMPND 7 MOL_ID: 2;
COMPND 8 MOLECULE: CHOLECYSTOKININ-8;
COMPND 9 CHAIN: B;
COMPND 10 FRAGMENT: C-TERMINAL FRAGMENT;
COMPND 11 SYNONYM: CCK-8;
COMPND 12 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 MOL_ID: 2;
SOURCE 7 SYNTHETIC: YES;
SOURCE 8 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 9 ORGANISM_COMMON: HUMAN;
SOURCE 10 ORGANISM_TAXID: 9606
KEYWDS ALPHA-HELIX, BETA-SHEET, COMPLEX GPCR-LIGAND, HORMONE-GROWTH FACTOR
KEYWDS 2 COMPLEX
EXPDTA SOLUTION NMR
AUTHOR M.PELLEGRINI,D.F.MIERKE
REVDAT 3 07-JUL-21 1D6G 1 SOURCE REMARK SEQADV LINK
REVDAT 2 24-FEB-09 1D6G 1 VERSN
REVDAT 1 17-NOV-99 1D6G 0
JRNL AUTH M.PELLEGRINI,D.F.MIERKE
JRNL TITL MOLECULAR COMPLEX OF CHOLECYSTOKININ-8 AND N-TERMINUS OF THE
JRNL TITL 2 CHOLECYSTOKININ A RECEPTOR BY NMR SPECTROSCOPY.
JRNL REF BIOCHEMISTRY V. 38 14775 1999
JRNL REFN ISSN 0006-2960
JRNL PMID 10555959
JRNL DOI 10.1021/BI991272L
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : GROMACS 1.6
REMARK 3 AUTHORS : VAN DER SPOEL, D.; VAN BUUREN, A.R.; APOL, E.;
REMARK 3 MEULENHOFF, P.J.; TIELMAN, D.P.; SIJBERS, A.L.T.M.;
REMARK 3 VAN DRUNEN, R.; BERENDSEN, H.J.C.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES OF CCK-A-R(1-47) AND CCK
REMARK 3 -8 WERE CALCULATED SEPARATELY. THE COMPLEX WAS CALCULATED USING
REMARK 3 INTRA- AND INTERMOLECULAR NOES USING SIMULATED ANNEALING AND
REMARK 3 MOLECULAR DYNAMICS CALCULATIONS. THE CALCULATIONS UTILIZED
REMARK 3 EXPLICIT SOLVENT, AS A DECANE/WATER SIMULATION CELL.
REMARK 4
REMARK 4 1D6G COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-OCT-99.
REMARK 100 THE DEPOSITION ID IS D_1000009832.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 285; 298; 308
REMARK 210 PH : 6.5; 6.5; 6.5
REMARK 210 IONIC STRENGTH : NULL; NULL; NULL
REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.6MM CCK-A_R(1-47), 171 MM DPC
REMARK 210 -D38, 90% H2O/10% D2O; 1.5MM CCK-
REMARK 210 8, 137MM DPC-D38, 90% H2O/10%
REMARK 210 D2O; 0.8MM CCK-A-R(1-47) + 0.37-
REMARK 210 3MM CCK-8, 171 MM DPC-D38, 100%
REMARK 210 D2O; 1.6MM CCK-A-R(1-47) + 3MM
REMARK 210 CCK-8, 171 MM DPC-D38, 100% D2O
REMARK 210 OR 90% H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY; AVANCE DRX
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DISTANCE GEOMETRY HOME WRITTEN
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING, MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 90
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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: COVALENT BOND LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 LEU A 47 C LEU A 47 OXT 0.144
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 ARG A 34 NE - CZ - NH1 ANGL. DEV. = 3.9 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 VAL A 4 70.42 55.46
REMARK 500 SER A 12 -84.52 79.24
REMARK 500 CYS A 29 -69.78 74.13
REMARK 500 GLN A 32 107.26 78.08
REMARK 500 LYS A 37 -118.83 -149.38
REMARK 500 TRP A 39 -136.76 52.26
REMARK 500 LEU A 46 82.68 74.64
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 B 9
DBREF 1D6G A 1 47 UNP P32238 CCKAR_HUMAN 1 47
DBREF 1D6G B 1 9 PDB 1D6G 1D6G 1 9
SEQADV 1D6G GLN A 43 UNP P32238 VAL 43 CONFLICT
SEQADV 1D6G VAL A 44 UNP P32238 GLN 44 CONFLICT
SEQRES 1 A 47 MET ASP VAL VAL ASP SER LEU LEU VAL ASN GLY SER ASN
SEQRES 2 A 47 ILE THR PRO PRO CYS GLU LEU GLY LEU GLU ASN GLU THR
SEQRES 3 A 47 LEU PHE CYS LEU ASP GLN PRO ARG PRO SER LYS GLU TRP
SEQRES 4 A 47 GLN PRO ALA GLN VAL ILE LEU LEU
SEQRES 1 B 9 ASP TYR MET GLY TRP MET ASP PHE NH2
HET NH2 B 9 3
HETNAM NH2 AMINO GROUP
FORMUL 2 NH2 H2 N
HELIX 1 1 GLU A 38 ILE A 45 1 8
SSBOND 1 CYS A 18 CYS A 29 1555 1555 2.00
LINK C PHE B 8 N NH2 B 9 1555 1555 1.33
CISPEP 1 ARG A 34 PRO A 35 0 -10.90
SITE 1 AC1 1 PHE B 8
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
Complete list - 7 202 Bytes