Header list of 1ao4.pdb file
Complete list - 29 202 Bytes
HEADER INHIBITOR 16-JUL-97 1AO4 TITLE COBALT(III)-PEPLOMYCIN COMPLEX DETERMINED BY NMR STUDIES COMPND MOL_ID: 1; COMPND 2 MOLECULE: 3-O-CARBAMOYL-ALPHA-D-MANNOPYRANOSE-(1-2)-ALPHA-L- COMPND 3 GULOPYRANOSE; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1 KEYWDS ANTICANCER DRUGS, PEPLOMYCIN, PEPLEOMYCIN, BLEOMYCIN, DNA, TWO- KEYWDS 2 DIMENSIONAL NMR, SOLUTION STRUCTURES, INHIBITOR EXPDTA SOLUTION NMR AUTHOR J.CACERES-CORTES,H.SUGIYAMA,K.IKUDOME,I.SAITO,A.H.-J.WANG REVDAT 5 29-JUL-20 1AO4 1 COMPND REMARK HETNAM LINK REVDAT 5 2 1 SITE ATOM REVDAT 4 24-FEB-09 1AO4 1 VERSN REVDAT 3 01-APR-03 1AO4 1 JRNL REVDAT 2 23-AUG-99 1AO4 1 COMPND REVDAT 1 30-JUL-99 1AO4 0 JRNL AUTH J.CACERES-CORTES,H.SUGIYAMA,K.IKUDOME,I.SAITO,A.H.WANG JRNL TITL STRUCTURES OF COBALT(III)-PEPLEOMYCIN AND JRNL TITL 2 COBALT(III)-DEGLYCOPEPLEOMYCIN (GREEN FORMS) DETERMINED BY JRNL TITL 3 NMR STUDIES. JRNL REF EUR.J.BIOCHEM. V. 244 818 1997 JRNL REFN ISSN 0014-2956 JRNL PMID 9108252 JRNL DOI 10.1111/J.1432-1033.1997.00818.X REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1, SPEDREF REMARK 3 AUTHORS : A.T.BRUNGER (X-PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE REMARK 3 JRNL CITATION REMARK 4 REMARK 4 1AO4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUL-99. REMARK 100 THE DEPOSITION ID IS D_1000001215. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 275 REMARK 210 PH : 6.4 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 50MM SODIUM PHOSPHATE, 0.15 M REMARK 210 NACL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; TOCSY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : VXR 500 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMAL ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: METHOD USED TO DETERMINE THE STRUCTURE : NOE-RMD 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 3CO A 4 CO REMARK 620 N RES CSSEQI ATOM REMARK 620 1 3FM A 2 NCA REMARK 620 2 PMY A 3 NJ 90.3 REMARK 620 3 PMY A 3 NH 80.2 94.2 REMARK 620 4 PMY A 3 NG 98.3 171.3 86.1 REMARK 620 5 PMY A 3 NC 95.4 96.6 168.4 83.9 REMARK 620 6 PEO A 5 O1 173.2 87.4 93.6 84.0 91.2 REMARK 620 N 1 2 3 4 5 HET GUP A 1 21 HET 3FM A 2 26 HET PMY A 3 142 HET 3CO A 4 1 HET PEO A 5 3 HETNAM GUP ALPHA-L-GULOPYRANOSE HETNAM 3FM 3-O-CARBAMOYL-ALPHA-D-MANNOPYRANOSE HETNAM PMY AGLYCON OF PEPLOMYCIN HETNAM 3CO COBALT (III) ION HETNAM PEO HYDROGEN PEROXIDE HETSYN PMY AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]- HETSYN 2 PMY PROPYL]BLEOMYCINAMIDE FORMUL 1 GUP C6 H12 O6 FORMUL 1 3FM C7 H13 N O7 FORMUL 2 PMY C48 H67 N17 O10 S2 FORMUL 3 3CO CO 3+ FORMUL 4 PEO H2 O2 LINK O2 GUP A 1 C1 3FM A 2 1555 1555 1.39 LINK C1 GUP A 1 OH1 PMY A 3 1555 1555 1.43 LINK NCA 3FM A 2 CO 3CO A 4 1555 1555 2.00 LINK NJ PMY A 3 CO 3CO A 4 1555 1555 1.97 LINK NH PMY A 3 CO 3CO A 4 1555 1555 2.00 LINK NG PMY A 3 CO 3CO A 4 1555 1555 1.87 LINK NC PMY A 3 CO 3CO A 4 1555 1555 2.04 LINK CO 3CO A 4 O1 PEO A 5 1555 1555 1.99 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 - 29 202 Bytes