Header list of 1hpn.pdb file
Complete list - 29 202 Bytes
HEADER GLYCOSAMINOGLYCAN 17-JAN-95 1HPN TITLE N.M.R. AND MOLECULAR-MODELLING STUDIES OF THE SOLUTION CONFORMATION OF TITLE 2 HEPARIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: 2-O-SULFO-ALPHA-L-IDOPYRANURONIC ACID-(1-4)-2-DEOXY-6-O- COMPND 3 SULFO-2-(SULFOAMINO)-ALPHA-D-GLUCOPYRANOSE-(1-4)-2-O-SULFO-ALPHA-L- COMPND 4 IDOPYRANURONIC ACID-(1-4)-2-DEOXY-6-O-SULFO-2-(SULFOAMINO)-ALPHA-D- COMPND 5 GLUCOPYRANOSE-(1-4)-2-O-SULFO-ALPHA-L-IDOPYRANURONIC ACID-(1-4)-2- COMPND 6 DEOXY-6-O-SULFO-2-(SULFOAMINO)-ALPHA-D-GLUCOPYRANOSE-(1-4)-2-O-SULFO- COMPND 7 ALPHA-L-IDOPYRANURONIC ACID-(1-4)-2-DEOXY-6-O-SULFO-2-(SULFOAMINO)- COMPND 8 ALPHA-D-GLUCOPYRANOSE-(1-4)-2-O-SULFO-ALPHA-L-IDOPYRANURONIC ACID-(1- COMPND 9 4)-2-DEOXY-6-O-SULFO-2-(SULFOAMINO)-ALPHA-D-GLUCOPYRANOSE-(1-4)-2-O- COMPND 10 SULFO-ALPHA-L-IDOPYRANURONIC ACID-(1-4)-2-DEOXY-6-O-SULFO-2- COMPND 11 (SULFOAMINO)-ALPHA-D-GLUCOPYRANOSE; COMPND 12 CHAIN: A; COMPND 13 ENGINEERED: YES SOURCE MOL_ID: 1 KEYWDS GLYCOSAMINOGLYCAN EXPDTA SOLUTION NMR NUMMDL 2 AUTHOR B.MULLOY,M.J.FORSTER REVDAT 4 29-JUL-20 1HPN 1 COMPND REMARK HETNAM LINK REVDAT 4 2 1 SITE ATOM REVDAT 3 13-JUL-11 1HPN 1 VERSN REVDAT 2 24-FEB-09 1HPN 1 VERSN REVDAT 1 31-MAR-95 1HPN 0 JRNL AUTH B.MULLOY,M.J.FORSTER,C.JONES,D.B.DAVIES JRNL TITL N.M.R. AND MOLECULAR-MODELLING STUDIES OF THE SOLUTION JRNL TITL 2 CONFORMATION OF HEPARIN. JRNL REF BIOCHEM.J. V. 293 849 1993 JRNL REFN ISSN 0264-6021 JRNL PMID 8352752 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH B.MULLOY,M.J.FORSTER,C.JONES,A.F.DRAKE,E.A.JOHNSON, REMARK 1 AUTH 2 D.B.DAVIES REMARK 1 TITL THE EFFECT OF VARIATION OF SUBSTITUTION ON THE SOLUTION REMARK 1 TITL 2 CONFORMATION OF HEPARIN: A SPECTROSCOPIC AND MOLECULAR REMARK 1 TITL 3 MODELLING STUDY REMARK 1 REF CARBOHYDR.RES. V. 255 1 1994 REMARK 1 REFN ISSN 0008-6215 REMARK 1 REFERENCE 2 REMARK 1 AUTH M.J.FORSTER,C.JONES,B.MULLOY REMARK 1 TITL NOEMOL: INTEGRATED MOLECULAR GRAPHICS AND THE SIMULATION OF REMARK 1 TITL 2 NUCLEAR OVERHAUSER EFFECTS IN NMR SPECTROSCOPY REMARK 1 REF J.MOL.GRAPHICS V. 7 196 1989 REMARK 1 REFN ISSN 0263-7855 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NOEMOL, MM2 REMARK 3 AUTHORS : FORSTER (NOEMOL), ALLINGER,YUH (MM2) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HPN 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_1000173959. 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 : 2 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: 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 HET SGN A 1 29 HET IDS A 2 22 HET SGN A 3 28 HET IDS A 4 22 HET SGN A 5 28 HET IDS A 6 22 HET SGN A 7 28 HET IDS A 8 22 HET SGN A 9 28 HET IDS A 10 22 HET SGN A 11 28 HET IDS A 12 22 HETNAM SGN 2-DEOXY-6-O-SULFO-2-(SULFOAMINO)-ALPHA-D-GLUCOPYRANOSE HETNAM IDS 2-O-SULFO-ALPHA-L-IDOPYRANURONIC ACID HETSYN IDS O2-SULFO-GLUCURONIC ACID FORMUL 1 SGN 6(C6 H13 N O11 S2) FORMUL 1 IDS 6(C6 H10 O10 S) LINK O4 SGN A 1 C1 IDS A 2 1555 1555 1.40 LINK O4 IDS A 2 C1 SGN A 3 1555 1555 1.40 LINK O4 SGN A 3 C1 IDS A 4 1555 1555 1.40 LINK O4 IDS A 4 C1 SGN A 5 1555 1555 1.40 LINK O4 SGN A 5 C1 IDS A 6 1555 1555 1.40 LINK O4 IDS A 6 C1 SGN A 7 1555 1555 1.40 LINK O4 SGN A 7 C1 IDS A 8 1555 1555 1.40 LINK O4 IDS A 8 C1 SGN A 9 1555 1555 1.40 LINK O4 SGN A 9 C1 IDS A 10 1555 1555 1.40 LINK O4 IDS A 10 C1 SGN A 11 1555 1555 1.40 LINK O4 SGN A 11 C1 IDS A 12 1555 1555 1.40 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 - 29 202 Bytes