Header list of 1cr3.pdb file
Complete list - 16 20 Bytes
HEADER DNA 12-AUG-99 1CR3
TITLE SOLUTION CONFORMATION OF THE (+)TRANS-ANTI-BENZO[G]CHRYSENE-DA ADDUCT
TITLE 2 OPPOSITE DT IN A DNA DUPLEX
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*CP*TP*CP*TP*CP*AP*CP*TP*TP*CP*C)-3');
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: C14 ATOM OF BC-ADDUCT LINKED TO N6 ATOM OF DA6;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: DNA (5'-D(*GP*GP*AP*AP*GP*TP*GP*AP*GP*AP*G)-3');
COMPND 8 CHAIN: B;
COMPND 9 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: SYNTHETIC: YES;
SOURCE 4 MOL_ID: 2;
SOURCE 5 SYNTHETIC: YES
KEYWDS DNA DUPLEX, BENZO[G]CHRYSENE ADDUCT, CARCINOGEN ADDUCT, DNA
EXPDTA SOLUTION NMR
NUMMDL 7
AUTHOR A.K.SURI,B.MAO,S.AMIN,N.E.GEACINTOV,D.J.PATEL
REVDAT 3 16-FEB-22 1CR3 1 REMARK LINK
REVDAT 2 24-FEB-09 1CR3 1 VERSN
REVDAT 1 18-FEB-00 1CR3 0
JRNL AUTH A.K.SURI,B.MAO,S.AMIN,N.E.GEACINTOV,D.J.PATEL
JRNL TITL SOLUTION CONFORMATION OF THE
JRNL TITL 2 (+)-TRANS-ANTI-BENZO[G]CHRYSENE-DA ADDUCT OPPOSITE DT IN A
JRNL TITL 3 DNA DUPLEX.
JRNL REF J.MOL.BIOL. V. 292 289 1999
JRNL REFN ISSN 0022-2836
JRNL PMID 10493876
JRNL DOI 10.1006/JMBI.1999.2974
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE.
REMARK 4
REMARK 4 1CR3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-AUG-99.
REMARK 100 THE DEPOSITION ID IS D_1000009508.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : NULL
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 : 10
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 7
REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH
REMARK 210 EXPERIMENTAL NOESY SPECTRUM,
REMARK 210 STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY,STRUCTURES
REMARK 210 WITH FAVORABLE NON-BOND ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 DT A 4 N1 DT A 4 C2 0.054
REMARK 500 1 DA A 6 C6 DA A 6 N6 0.049
REMARK 500 1 DT A 8 N1 DT A 8 C2 0.055
REMARK 500 1 DT A 9 N1 DT A 9 C2 0.054
REMARK 500 1 DT B 17 N1 DT B 17 C2 0.058
REMARK 500 2 DT A 2 N1 DT A 2 C2 0.049
REMARK 500 2 DT A 4 N1 DT A 4 C2 0.054
REMARK 500 2 DA A 6 C6 DA A 6 N6 0.050
REMARK 500 2 DT A 8 N1 DT A 8 C2 0.054
REMARK 500 2 DT B 17 N1 DT B 17 C2 0.055
REMARK 500 3 DT A 4 N1 DT A 4 C2 0.051
REMARK 500 3 DA A 6 C6 DA A 6 N6 0.049
REMARK 500 3 DT A 8 N1 DT A 8 C2 0.051
REMARK 500 3 DT A 9 N1 DT A 9 C2 0.051
REMARK 500 3 DT B 17 N1 DT B 17 C2 0.059
REMARK 500 4 DT A 4 N1 DT A 4 C2 0.055
REMARK 500 4 DA A 6 C6 DA A 6 N6 0.051
REMARK 500 4 DT A 8 N1 DT A 8 C2 0.052
REMARK 500 4 DT A 9 N1 DT A 9 C2 0.051
REMARK 500 4 DT B 17 N1 DT B 17 C2 0.063
REMARK 500 4 DT B 17 C2 DT B 17 N3 0.053
REMARK 500 5 DT A 4 N1 DT A 4 C2 0.054
REMARK 500 5 DA A 6 C6 DA A 6 N6 0.051
REMARK 500 5 DT A 8 N1 DT A 8 C2 0.052
REMARK 500 5 DT B 17 N1 DT B 17 C2 0.056
REMARK 500 6 DT A 2 N1 DT A 2 C2 0.051
REMARK 500 6 DT A 4 N1 DT A 4 C2 0.051
REMARK 500 6 DT A 8 N1 DT A 8 C2 0.053
REMARK 500 6 DT A 9 N1 DT A 9 C2 0.050
REMARK 500 6 DG B 16 C2 DG B 16 N3 0.052
REMARK 500 6 DG B 16 N9 DG B 16 C4 0.051
REMARK 500 6 DT B 17 N1 DT B 17 C2 0.056
REMARK 500 7 DT A 4 N1 DT A 4 C2 0.059
REMARK 500 7 DT A 4 C2 DT A 4 N3 0.048
REMARK 500 7 DA A 6 C6 DA A 6 N6 0.048
REMARK 500 7 DT A 8 N1 DT A 8 C2 0.054
REMARK 500 7 DT B 17 N1 DT B 17 C2 0.057
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 1 DC A 1 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DC A 3 O4' - C1' - N1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 1 DC A 3 N3 - C4 - N4 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DA A 6 C5 - C6 - N1 ANGL. DEV. = -4.3 DEGREES
REMARK 500 1 DA A 6 N1 - C6 - N6 ANGL. DEV. = 4.8 DEGREES
REMARK 500 1 DC A 7 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 DC A 11 N3 - C4 - N4 ANGL. DEV. = 5.1 DEGREES
REMARK 500 1 DG B 12 O4' - C1' - N9 ANGL. DEV. = 5.8 DEGREES
REMARK 500 1 DG B 12 N3 - C2 - N2 ANGL. DEV. = 6.2 DEGREES
REMARK 500 1 DG B 12 N1 - C6 - O6 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DG B 13 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 1 DG B 13 N3 - C2 - N2 ANGL. DEV. = 5.7 DEGREES
REMARK 500 1 DA B 14 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DA B 14 N1 - C6 - N6 ANGL. DEV. = 7.1 DEGREES
REMARK 500 1 DA B 15 O4' - C1' - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DA B 15 N1 - C6 - N6 ANGL. DEV. = 6.7 DEGREES
REMARK 500 1 DG B 16 N3 - C2 - N2 ANGL. DEV. = 6.7 DEGREES
REMARK 500 1 DT B 17 C4 - C5 - C7 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DT B 17 C6 - C5 - C7 ANGL. DEV. = -6.3 DEGREES
REMARK 500 1 DG B 18 N3 - C2 - N2 ANGL. DEV. = 5.1 DEGREES
REMARK 500 1 DA B 19 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DA B 19 N1 - C6 - N6 ANGL. DEV. = 6.8 DEGREES
REMARK 500 1 DG B 20 N3 - C2 - N2 ANGL. DEV. = 6.6 DEGREES
REMARK 500 1 DA B 21 C5 - C6 - N1 ANGL. DEV. = -3.2 DEGREES
REMARK 500 1 DA B 21 N1 - C6 - N6 ANGL. DEV. = 6.3 DEGREES
REMARK 500 1 DG B 22 N3 - C2 - N2 ANGL. DEV. = 6.3 DEGREES
REMARK 500 2 DC A 3 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DC A 3 N3 - C4 - C5 ANGL. DEV. = -2.4 DEGREES
REMARK 500 2 DC A 3 N3 - C4 - N4 ANGL. DEV. = 4.4 DEGREES
REMARK 500 2 DT A 4 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 2 DA A 6 C5 - C6 - N1 ANGL. DEV. = -4.3 DEGREES
REMARK 500 2 DA A 6 N1 - C6 - N6 ANGL. DEV. = 3.9 DEGREES
REMARK 500 2 DT A 8 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 2 DT A 9 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DC A 11 N3 - C4 - N4 ANGL. DEV. = 4.5 DEGREES
REMARK 500 2 DG B 12 O4' - C1' - N9 ANGL. DEV. = 4.4 DEGREES
REMARK 500 2 DG B 12 N3 - C2 - N2 ANGL. DEV. = 6.6 DEGREES
REMARK 500 2 DG B 12 N1 - C6 - O6 ANGL. DEV. = 3.6 DEGREES
REMARK 500 2 DG B 13 N3 - C2 - N2 ANGL. DEV. = 6.1 DEGREES
REMARK 500 2 DA B 14 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 2 DA B 14 N1 - C6 - N6 ANGL. DEV. = 6.5 DEGREES
REMARK 500 2 DA B 15 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 DA B 15 N1 - C6 - N6 ANGL. DEV. = 6.2 DEGREES
REMARK 500 2 DG B 16 N3 - C2 - N2 ANGL. DEV. = 6.5 DEGREES
REMARK 500 2 DG B 16 N1 - C6 - O6 ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 DT B 17 C6 - C5 - C7 ANGL. DEV. = -5.6 DEGREES
REMARK 500 2 DG B 18 N3 - C2 - N2 ANGL. DEV. = 5.8 DEGREES
REMARK 500 2 DG B 18 N1 - C6 - O6 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 DA B 19 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 2 DA B 19 N1 - C6 - N6 ANGL. DEV. = 7.0 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 206 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BC A 23
DBREF 1CR3 A 1 11 PDB 1CR3 1CR3 1 11
DBREF 1CR3 B 12 22 PDB 1CR3 1CR3 12 22
SEQRES 1 A 11 DC DT DC DT DC DA DC DT DT DC DC
SEQRES 1 B 11 DG DG DA DA DG DT DG DA DG DA DG
MODRES 1CR3 DA A 6 DA ADUCT FORMATION
HET BC A 23 42
HETNAM BC BENZO[G]CHRYSENE
FORMUL 3 BC C22 H18 O3
LINK N6 DA A 6 C14 BC A 23 1555 1555 1.54
SITE 1 AC1 4 DC A 5 DA A 6 DT B 17 DG B 18
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000
ORIGX2 0.000000 1.000000 0.000000
ORIGX3 0.000000 0.000000 1.000000
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 - 16 20 Bytes