Header list of 1i6y.pdb file
Complete list - 23 20 Bytes
HEADER CELL ADHESION 06-MAR-01 1I6Y TITLE NMR ENSEMBLE OF ION-SELECTIVE LIGAND A1 FOR PLATELET INTEGRIN TITLE 2 ALPHAIIB-BETA3 COMPND MOL_ID: 1; COMPND 2 MOLECULE: ION-SELECTIVE LIGAND A1; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED: COMMERCIAL SOURCE 4 SOLID PHASE WITH CYCLIZATION VIA SELECTIVE DISULPHIDE OXIDATION. KEYWDS INTEGRIN, RGD, CELL ADHESION EXPDTA SOLUTION NMR NUMMDL 15 AUTHOR J.W.SMITH,H.LE CALVEZ,L.PARRA-GESSERT,N.E.PREECE,X.JIA,N.ASSA-MUNT REVDAT 3 23-FEB-22 1I6Y 1 REMARK LINK REVDAT 2 24-FEB-09 1I6Y 1 VERSN REVDAT 1 10-JUL-02 1I6Y 0 JRNL AUTH J.W.SMITH,H.LE CALVEZ,L.PARRA-GESSERT,N.E.PREECE,X.JIA, JRNL AUTH 2 N.ASSA-MUNT JRNL TITL SELECTION AND STRUCTURE OF ION-SELECTIVE LIGANDS FOR JRNL TITL 2 PLATELET INTEGRIN ALPHA IIB(BETA) 3. JRNL REF J.BIOL.CHEM. V. 277 10298 2002 JRNL REFN ISSN 0021-9258 JRNL PMID 11748219 JRNL DOI 10.1074/JBC.M108071200 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : VNMR 6.1B, X-PLOR 3.8.5.1 (CHEM.SHIFT.MODULE) REMARK 3 AUTHORS : VARIAN INC. (VNMR), KUSZWESKI, J. & CLORE, G.M. (X REMARK 3 -PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: ENSEMBLE A1 IS BASED ON A TOTAL OF REMARK 3 117 NOE-DERIVED DISTANCE CONSTRAINTS, REMARK 3 10 DIHEDRAL ANGLE RESTRAINTS, REMARK 3 1 COVALENT -SS- BONDS AND REMARK 3 1 VRGD, I,I+3 HYDROGEN BONDS REMARK 3 RESPECTIVELY. REMARK 3 REFINEMENTS INCORPORATED ALPHA PROTON REMARK 3 AND ALPHA, BETA CARBON SHIFTS OF 7-11 REMARK 3 RESIDUES. REMARK 4 REMARK 4 1I6Y COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-MAR-01. REMARK 100 THE DEPOSITION ID IS D_1000012981. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : 3MG/ML REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 3MG/ML A1 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY & DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 2000, X-PLOR 3.8.5.1 REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS REMARK 210 AND CHEMICAL SHIFT REFINEMENT. REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 200 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THESE STRUCTURES WERE DETERMINED USING REMARK 210 STANDARD 2D HOMONUCLEAR TECHNIQUES (CIRCA 2000). 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: 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 ARG A 3 -104.43 -90.49 REMARK 500 1 ASP A 8 -10.35 -142.67 REMARK 500 1 LEU A 10 -101.19 -100.24 REMARK 500 2 VAL A 4 -94.60 -105.29 REMARK 500 2 ASP A 8 83.99 -160.29 REMARK 500 2 LEU A 10 14.70 -148.80 REMARK 500 3 ASP A 8 66.71 -119.21 REMARK 500 3 LEU A 10 39.57 -98.20 REMARK 500 4 ASP A 8 90.12 -160.35 REMARK 500 4 LEU A 10 64.19 -117.98 REMARK 500 5 ARG A 3 -63.52 -104.98 REMARK 500 5 VAL A 4 -159.63 -145.49 REMARK 500 5 VAL A 5 -72.41 -136.89 REMARK 500 5 ASP A 8 88.89 -155.17 REMARK 500 5 LEU A 10 76.23 -119.83 REMARK 500 6 LEU A 10 45.14 -142.54 REMARK 500 7 LEU A 10 76.99 -107.00 REMARK 500 8 ARG A 3 42.26 -145.52 REMARK 500 8 VAL A 5 -121.18 -132.37 REMARK 500 8 ASP A 8 77.47 -150.05 REMARK 500 8 LEU A 10 50.09 -142.82 REMARK 500 9 ASP A 8 64.36 -115.39 REMARK 500 10 ARG A 3 36.94 -146.20 REMARK 500 10 VAL A 5 -87.40 -141.10 REMARK 500 10 LEU A 10 59.68 -141.83 REMARK 500 11 ARG A 3 -25.72 -144.48 REMARK 500 11 VAL A 5 -75.60 -136.01 REMARK 500 11 ASP A 8 88.78 -154.85 REMARK 500 11 LEU A 10 59.58 -112.42 REMARK 500 12 ASP A 8 64.77 -151.97 REMARK 500 13 LEU A 10 -145.00 -97.52 REMARK 500 14 ARG A 3 23.41 -143.70 REMARK 500 14 VAL A 5 -87.41 -142.39 REMARK 500 14 ASP A 8 88.03 -152.05 REMARK 500 14 LEU A 10 67.55 -100.84 REMARK 500 14 ASP A 11 50.55 -95.26 REMARK 500 15 VAL A 5 -84.39 -125.49 REMARK 500 15 LEU A 10 46.60 -95.19 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 1 ARG A 3 0.25 SIDE CHAIN REMARK 500 1 ARG A 6 0.32 SIDE CHAIN REMARK 500 2 ARG A 3 0.31 SIDE CHAIN REMARK 500 2 ARG A 6 0.32 SIDE CHAIN REMARK 500 3 ARG A 3 0.30 SIDE CHAIN REMARK 500 3 ARG A 6 0.31 SIDE CHAIN REMARK 500 4 ARG A 3 0.28 SIDE CHAIN REMARK 500 4 ARG A 6 0.30 SIDE CHAIN REMARK 500 5 ARG A 3 0.21 SIDE CHAIN REMARK 500 5 ARG A 6 0.32 SIDE CHAIN REMARK 500 6 ARG A 3 0.32 SIDE CHAIN REMARK 500 6 ARG A 6 0.31 SIDE CHAIN REMARK 500 7 ARG A 3 0.23 SIDE CHAIN REMARK 500 7 ARG A 6 0.29 SIDE CHAIN REMARK 500 8 ARG A 3 0.21 SIDE CHAIN REMARK 500 8 ARG A 6 0.32 SIDE CHAIN REMARK 500 9 ARG A 3 0.30 SIDE CHAIN REMARK 500 9 ARG A 6 0.30 SIDE CHAIN REMARK 500 10 ARG A 3 0.30 SIDE CHAIN REMARK 500 10 ARG A 6 0.29 SIDE CHAIN REMARK 500 11 ARG A 3 0.27 SIDE CHAIN REMARK 500 11 ARG A 6 0.32 SIDE CHAIN REMARK 500 12 ARG A 3 0.20 SIDE CHAIN REMARK 500 12 ARG A 6 0.25 SIDE CHAIN REMARK 500 13 ARG A 3 0.31 SIDE CHAIN REMARK 500 13 ARG A 6 0.19 SIDE CHAIN REMARK 500 14 ARG A 3 0.31 SIDE CHAIN REMARK 500 14 ARG A 6 0.32 SIDE CHAIN REMARK 500 15 ARG A 3 0.23 SIDE CHAIN REMARK 500 15 ARG A 6 0.21 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 13 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1I8E RELATED DB: PDB REMARK 900 NMR ENSEMBLE OF ION-SELECTIVE LIGAND A22 FOR PLATELET INTEGRIN REMARK 900 ALPHAIIB-BETA3 REMARK 900 RELATED ID: 1I93 RELATED DB: PDB REMARK 900 NMR ENSEMBLE OF ION-SELECTIVE LIGAND D16 FOR PLATELET INTEGRIN REMARK 900 ALPHAIIB-BETA3 REMARK 900 RELATED ID: 1I98 RELATED DB: PDB REMARK 900 NMR ENSEMBLE OF ION-SELECTIVE LIGAND D18 FOR PLATELET INTEGRIN REMARK 900 ALPHAIIB-BETA3 DBREF 1I6Y A 1 13 PDB 1I6Y 1I6Y 1 13 SEQRES 1 A 13 ACE CYS ARG VAL VAL ARG GLY ASP TYR LEU ASP CYS NH2 HET ACE A 1 6 HET NH2 A 13 3 HETNAM ACE ACETYL GROUP HETNAM NH2 AMINO GROUP FORMUL 1 ACE C2 H4 O FORMUL 1 NH2 H2 N SSBOND 1 CYS A 2 CYS A 12 1555 1555 2.02 LINK C ACE A 1 N CYS A 2 1555 1555 1.30 LINK C CYS A 12 N NH2 A 13 1555 1555 1.31 SITE 1 AC2 3 TYR A 9 ASP A 11 CYS A 12 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 - 23 20 Bytes