Header list of 1tor.pdb file
Complete list - 29 201 Bytes
HEADER TRANSMEMBRANE PROTEIN 11-OCT-95 1TOR TITLE MOLECULAR DYNAMICS SIMULATION FROM 2D-NMR DATA OF THE FREE ACHR MIR TITLE 2 DECAPEPTIDE AND THE ANTIBODY-BOUND [A76]MIR ANALOGUE COMPND MOL_ID: 1; COMPND 2 MOLECULE: ACETYLCHOLINE RECEPTOR, MAIN IMMUNOGENIC REGION; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: MIR SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA; SOURCE 3 ORGANISM_COMMON: PACIFIC ELECTRIC RAY; SOURCE 4 ORGANISM_TAXID: 7787 KEYWDS TRANSMEMBRANE PROTEIN EXPDTA SOLUTION NMR NUMMDL 5 AUTHOR P.ORLEWSKI,V.TSIKARIS,C.SAKARELLOS,M.SAKARELLOS-DAISTIOTIS,E.VATZAKI, AUTHOR 2 S.J.TZARTOS,M.MARRAUD,M.T.CUNG REVDAT 3 29-NOV-17 1TOR 1 REMARK HELIX REVDAT 2 24-FEB-09 1TOR 1 VERSN REVDAT 1 08-MAR-96 1TOR 0 JRNL AUTH P.ORLEWSKI,M.MARRAUD,M.T.CUNG,V.TSIKARIS, JRNL AUTH 2 M.SAKARELLOS-DAITSIOTIS,C.SAKARELLOS,E.VATZAKI,S.J.TZARTOS JRNL TITL COMPARED STRUCTURES OF THE FREE NICOTINIC ACETYLCHOLINE JRNL TITL 2 RECEPTOR MAIN IMMUNOGENIC REGION (MIR) DECAPEPTIDE AND THE JRNL TITL 3 ANTIBODY-BOUND [A76]MIR ANALOGUE: A MOLECULAR DYNAMICS JRNL TITL 4 SIMULATION FROM TWO-DIMENSIONAL NMR DATA. JRNL REF BIOPOLYMERS V. 40 419 1996 JRNL REFN ISSN 0006-3525 JRNL PMID 9062066 JRNL DOI 10.1002/(SICI)1097-0282(1996)40:5<419::AID-BIP1>3.0.CO;2-Z REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH V.TSIKARIS,E.DESTICAS,M.SAKARELLOS-DAISTIOTIS,C.SAKARELLOS, REMARK 1 AUTH 2 M.T.CUNG,M.MARRAUD,E.VATZAKI,S.J.TZARTOS REMARK 1 TITL CONFORMATIONAL REQUIREMENTS FOR MOLECULAR RECOGNITION OF REMARK 1 TITL 2 ACETYLCHOLINE RECEPTOR MAIN IMMUNOGENIC REGION (MIR) REMARK 1 TITL 3 ANALOGUES BY MONOCLONAL ANTI-MIR ANTIBODY: A TWO-DIMENSIONAL REMARK 1 TITL 4 NUCLEAR MAGNETIC RESONANCE AND MOLECULAR DYNAMICS APPROACH REMARK 1 REF BIOPOLYMERS V. 33 1123 1993 REMARK 1 REFN ISSN 0006-3525 REMARK 1 REFERENCE 2 REMARK 1 AUTH M.T.CUNG,V.TSIKARIS,P.DEMANGE,I.PAPADOULI,S.TZARTOS, REMARK 1 AUTH 2 C.SAKARELLOS,M.MARRAUD REMARK 1 TITL 2D-NMR AND MOLECULAR DYNAMICS ANALYSIS OF THE TORPEDO REMARK 1 TITL 2 CALIFORNICA ACETYLCHOLINE RECEPTOR ALPHA67-76 FRAGMENT AND REMARK 1 TITL 3 OF ITS [ALA76]-ANALOGUE REMARK 1 REF PEPT.RES. V. 5 14 1992 REMARK 1 REFN ISSN 1040-5704 REMARK 1 REFERENCE 3 REMARK 1 AUTH M.T.CUNG,P.DEMANGE,M.MARRAUD,V.TSIKARIS,I.PAPADOULI, REMARK 1 AUTH 2 C.SAKARELLOS,A.KOKLA,S.J.TZARTOS REMARK 1 TITL TWO-DIMENSIONAL 1H-NMR STUDY OF ANTIGEN-ANTIBODY REMARK 1 TITL 2 INTERACTIONS: BINDING OF SYNTHETIC DECAPEPTIDES TO AN REMARK 1 TITL 3 ANTI-ACETYLCHOLINE RECEPTOR MONOCLONAL ANTIBODY REMARK 1 REF BIOPOLYMERS V. 31 769 1991 REMARK 1 REFN ISSN 0006-3525 REMARK 1 REFERENCE 4 REMARK 1 AUTH M.T.CUNG,M.MARRAUD,I.HADJIDAKIS,E.BAIRAKTARI,C.SAKARELLOS, REMARK 1 AUTH 2 A.KOKLA,S.J TZARTOS REMARK 1 TITL TWO-DIMENSIONAL 1H-NMR STUDY OF SYNTHETIC PEPTIDES REMARK 1 TITL 2 CONTAINING THE MAIN IMMUNOGENIC REGION OF THE TORPEDO REMARK 1 TITL 3 ACETYLCHOLINE RECEPTOR REMARK 1 REF BIOPOLYMERS V. 28 465 1989 REMARK 1 REFN ISSN 0006-3525 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DGII, DISCOVER 2.8 REMARK 3 AUTHORS : HAVEL (DGII), BIOSYM (DISCOVER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1TOR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000176773. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 5 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: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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: 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 2 TRP A 1 CD1 - NE1 - CE2 ANGL. DEV. = -5.4 DEGREES REMARK 500 4 TRP A 1 CD1 - NE1 - CE2 ANGL. DEV. = -5.6 DEGREES REMARK 500 5 TRP A 1 CD1 - NE1 - CE2 ANGL. DEV. = -5.7 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 ASN A 2 159.42 -49.88 REMARK 500 1 ALA A 4 36.67 -98.95 REMARK 500 1 ASP A 5 -92.42 -154.62 REMARK 500 2 ALA A 4 44.63 -95.70 REMARK 500 2 ASP A 5 -73.32 -154.77 REMARK 500 3 ASP A 5 -62.86 -127.14 REMARK 500 3 ILE A 9 -65.91 -93.06 REMARK 500 4 PRO A 3 27.76 -78.54 REMARK 500 4 ASP A 5 -83.04 -150.55 REMARK 500 5 ASP A 5 -78.59 -140.63 REMARK 500 REMARK 500 REMARK: NULL DBREF 1TOR A 1 10 UNP P02710 ACHA_TORCA 91 100 SEQRES 1 A 10 TRP ASN PRO ALA ASP TYR GLY GLY ILE LYS 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
Complete list - 29 201 Bytes