Header list of 171d.pdb file
Complete list - 16 202 Bytes
HEADER DNA 14-MAR-94 171D
TITLE SOLUTION STRUCTURE OF A DNA DODECAMER CONTAINING THE ANTI-NEOPLASTIC
TITLE 2 AGENT ARABINOSYLCYTOSINE: COMBINED USE OF NMR, RESTRAINED MOLECULAR
TITLE 3 DYNAMICS AND FULL RELAXATION MATRIX REFINEMENT
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3');
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: CHEMICALLY SYNTHESIZED
KEYWDS DNA, ARABINOSYLCYTOSINE, ANTI-NEOPLASTIC, DODECAMER
EXPDTA SOLUTION NMR
AUTHOR B.I.SCHWEITZER,T.MIKITA,G.W.KELLOGG,K.H.GARDNER,G.P.BEARDSLEY
REVDAT 4 16-FEB-22 171D 1 REMARK
REVDAT 3 24-FEB-09 171D 1 VERSN
REVDAT 2 01-APR-03 171D 1 JRNL
REVDAT 1 31-JUL-94 171D 0
JRNL AUTH B.I.SCHWEITZER,T.MIKITA,G.W.KELLOGG,K.H.GARDNER,
JRNL AUTH 2 G.P.BEARDSLEY
JRNL TITL SOLUTION STRUCTURE OF A DNA DODECAMER CONTAINING THE
JRNL TITL 2 ANTI-NEOPLASTIC AGENT ARABINOSYLCYTOSINE: COMBINED USE OF
JRNL TITL 3 NMR, RESTRAINED MOLECULAR DYNAMICS, AND FULL RELAXATION
JRNL TITL 4 MATRIX REFINEMENT.
JRNL REF BIOCHEMISTRY V. 33 11460 1994
JRNL REFN ISSN 0006-2960
JRNL PMID 7918360
JRNL DOI 10.1021/BI00204A008
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES WERE GENERATED IN THE
REMARK 3 FOLLOWING MANNER: RESTRAINED MOLECULAR DYNAMICS WAS PERFORMED
REMARK 3 WITH EXPERIMENTAL DISTANCE AND DIHEDRAL RESTRAINTS GENERATED
REMARK 3 FROM NOESY AND COSY NMR DATA. THREE STRUCTURES WERE GENERATED
REMARK 3 STARTING FROM CANONICAL A-TYPE DNA AND THREE STRUCTURES STARTING
REMARK 3 FROM CANONICAL B-TYPE DNA. FOR BOTH CONTROL AND ARAC STRUCTURES,
REMARK 3 THE RMSD OF THE SIX STRUCTURES WAS < 0.7 ANGSTROM. THE SIX
REMARK 3 STRUCTURES WERE AVERAGED, MINIMIZED AND REFINED USING RELAXATION
REMARK 3 MATRIX REFINEMENT IN A DYNAMICAL SIMULATED ANNEALING PROTOCOL.
REMARK 3 THE X-PLOR DISTANCE CONSTRAINT AND SUGAR DIHEDRAL CONSTRAINT
REMARK 3 TABLES USED IN THE RESTRAINED MOLECULAR DYNAMICS CALCULATIONS
REMARK 3 FOR THE ARAC-CONTAINING DODECAMER ARE AVAILABLE FROM THE PROTEIN
REMARK 3 DATA BANK AS A SEPARATE ENTRY.
REMARK 4
REMARK 4 171D COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000170160.
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 : MATRIX RELAXATION, 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: 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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 170D RELATED DB: PDB
DBREF 171D A 1 12 PDB 171D 171D 1 12
DBREF 171D B 13 24 PDB 171D 171D 13 24
SEQRES 1 A 12 DC DG DC DG DA DA DT DT DC DG DC DG
SEQRES 1 B 12 DC DG DC DG DA DA DT DT DC DG DC DG
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 - 16 202 Bytes