Header list of 1dey.pdb file
Complete list - 23 202 Bytes
HEADER ANTIBIOTIC 16-NOV-99 1DEY TITLE NMR SOLUTION STRUCTURE OF CO(II)-BLEOMYCIN A2 COMPND MOL_ID: 1; COMPND 2 MOLECULE: BLEOMYCIN A2; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS ANTIBIOTIC EXPDTA SOLUTION NMR AUTHOR T.E.LEHMANN,M.L.SERRANO,L.QUE JR. REVDAT 3 23-MAR-22 1DEY 1 REMARK LINK REVDAT 2 24-FEB-09 1DEY 1 VERSN REVDAT 1 24-APR-00 1DEY 0 JRNL AUTH T.E.LEHMANN,M.L.SERRANO,L.QUE JR. JRNL TITL COORDINATION CHEMISTRY OF CO(II)-BLEOMYCIN: ITS JRNL TITL 2 INVESTIGATION THROUGH NMR AND MOLECULAR DYNAMICS. JRNL REF BIOCHEMISTRY V. 39 3886 2000 JRNL REFN ISSN 0006-2960 JRNL PMID 10747776 JRNL DOI 10.1021/BI991841P REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER_3 97.0, DISCOVER_3 97.0 REMARK 3 AUTHORS : BIOSYM/MSI (DISCOVER_3), BIOSYM/MSI (DISCOVER_3) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF REMARK 3 31 T1-DERIVED DISTANCE CONSTRAINTS REMARK 4 REMARK 4 1DEY COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-DEC-99. REMARK 100 THE DEPOSITION ID IS D_1000010025. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298; 298 REMARK 210 PH : 6.5; 6.5 REMARK 210 IONIC STRENGTH : NULL; NULL REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 10MM CO(II)-BLM, 100% D2O, 50MM REMARK 210 NAOD TO ADJUST PH TO 6.5; 10MM REMARK 210 CO(II)-BLM, 90% H2O, 10% D2O, REMARK 210 50MM NAOH TO ADJUST PH TO 6.5 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-COSY, 2D-TOCSY, 2D-HMQC, T1 REMARK 210 MEASUMENT REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 300 MHZ; 360 MHZ REMARK 210 SPECTROMETER MODEL : VXR500; VXR300; AMX360 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : MOLECULAR DYNAMICS, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL 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: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES AND T1 MEASUMENTS 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 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CO A 2 CO REMARK 620 N RES CSSEQI ATOM REMARK 620 1 BLM A 1 NC REMARK 620 2 BLM A 1 NG 84.2 REMARK 620 3 BLM A 1 O1 48.5 52.0 REMARK 620 4 BLM A 1 NA 76.4 52.5 29.3 REMARK 620 5 BLM A 1 NJ 94.3 178.3 126.4 126.5 REMARK 620 6 BLM A 1 NB 86.1 87.2 55.0 35.7 92.1 REMARK 620 7 BLM A 1 NH 168.7 85.5 120.8 93.7 96.0 88.9 REMARK 620 8 BLM A 1 O70 96.1 92.9 126.5 144.8 87.9 177.8 89.0 REMARK 620 N 1 2 3 4 5 6 7 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BLM A 1 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CO A 2 HET BLM A 1 179 HET CO A 2 1 HETNAM BLM BLEOMYCIN A2 HETNAM CO COBALT (II) ION HETSYN BLM N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE FORMUL 1 BLM C55 H85 N17 O21 S3 FORMUL 2 CO CO 2+ LINK NC BLM A 1 CO CO A 2 1555 1555 1.99 LINK NG BLM A 1 CO CO A 2 1555 1555 1.94 LINK O1 BLM A 1 CO CO A 2 1555 1555 4.35 LINK NA BLM A 1 CO CO A 2 1555 1555 4.36 LINK NJ BLM A 1 CO CO A 2 1555 1555 2.02 LINK NB BLM A 1 CO CO A 2 1555 1555 2.01 LINK NH BLM A 1 CO CO A 2 1555 1555 1.93 LINK O70 BLM A 1 CO CO A 2 1555 1555 1.96 SITE 1 AC1 1 CO A 2 SITE 1 AC2 1 BLM A 1 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 - 23 202 Bytes