Header list of 1axv.pdb file
Complete list - 16 20 Bytes
HEADER DNA 21-OCT-97 1AXV
TITLE SOLUTION NMR STRUCTURE OF THE [BP]DA ADDUCT OPPOSITE DT IN A DNA
TITLE 2 DUPLEX, 6 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA DUPLEX D(CTCTC-[BP]A-CTTCC)D(GGAAGTGAGAG);
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: C10 ATOM OF BP-ADDUCT LINKED TO N6 ATOM OF DA6;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: DNA DUPLEX D(CTCTC-[BP]A-CTTCC)D(GGAAGTGAGAG);
COMPND 8 CHAIN: B;
COMPND 9 ENGINEERED: YES;
COMPND 10 OTHER_DETAILS: C10 ATOM OF BP-ADDUCT LINKED TO N6 ATOM OF DA6
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS DNA DUPLEX, BENZO[A]PYRENE ADDUCT, CARCINOGEN ADDUCT, DNA
EXPDTA SOLUTION NMR
NUMMDL 6
AUTHOR B.MAO,Z.GU,A.A.GORIN,J.CHEN,B.E.HINGERTY,S.AMID,S.BROYDE,
AUTHOR 2 N.E.GEACINTOV,D.J.PATEL
REVDAT 4 16-FEB-22 1AXV 1 REMARK LINK
REVDAT 3 24-FEB-09 1AXV 1 VERSN
REVDAT 2 01-APR-03 1AXV 1 JRNL
REVDAT 1 01-JUL-98 1AXV 0
JRNL AUTH B.MAO,Z.GU,A.GORIN,J.CHEN,B.E.HINGERTY,S.AMIN,S.BROYDE,
JRNL AUTH 2 N.E.GEACINTOV,D.J.PATEL
JRNL TITL SOLUTION STRUCTURE OF THE (+)-CIS-ANTI-BENZO[A]PYRENE-DA
JRNL TITL 2 ([BP]DA) ADDUCT OPPOSITE DT IN A DNA DUPLEX.
JRNL REF BIOCHEMISTRY V. 38 10831 1999
JRNL REFN ISSN 0006-2960
JRNL PMID 10451380
JRNL DOI 10.1021/BI991212F
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 1AXV 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_1000171389.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 322
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 : NOESY; COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : VARIAN UNITY PLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR, DUPLEX, X-PLOR
REMARK 210 METHOD USED : RELAXATION MATRIX REFINEMENT
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 6
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 6
REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CONFORMERS PRESENTED
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 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 2 C5 DT A 2 C7 0.044
REMARK 500 1 DT A 4 C5 DT A 4 C7 0.039
REMARK 500 1 DT A 9 C5 DT A 9 C7 0.045
REMARK 500 1 DT B 17 C5 DT B 17 C7 0.044
REMARK 500 1 DG B 18 C5' DG B 18 C4' 0.051
REMARK 500 2 DT A 2 C5 DT A 2 C7 0.040
REMARK 500 2 DG B 13 C5' DG B 13 C4' 0.045
REMARK 500 2 DA B 14 C5' DA B 14 C4' 0.046
REMARK 500 3 DT A 2 C5 DT A 2 C7 0.045
REMARK 500 3 DA A 6 C5' DA A 6 C4' 0.064
REMARK 500 3 DG B 13 C3' DG B 13 C2' -0.059
REMARK 500 3 DT B 17 C5 DT B 17 C7 0.037
REMARK 500 3 DG B 18 C5' DG B 18 C4' 0.059
REMARK 500 4 DT A 4 C5 DT A 4 C7 0.048
REMARK 500 4 DT A 9 C5' DT A 9 C4' 0.062
REMARK 500 4 DA B 14 C5' DA B 14 C4' 0.042
REMARK 500 5 DT A 2 C5 DT A 2 C7 0.040
REMARK 500 5 DT A 9 C5' DT A 9 C4' 0.049
REMARK 500 5 DT A 9 C5 DT A 9 C7 0.039
REMARK 500 5 DG B 13 C3' DG B 13 C2' -0.053
REMARK 500 5 DA B 14 C3' DA B 14 C2' -0.054
REMARK 500 5 DA B 15 C5' DA B 15 C4' 0.055
REMARK 500 5 DT B 17 C2' DT B 17 C1' 0.061
REMARK 500 6 DT A 2 C5 DT A 2 C7 0.041
REMARK 500 6 DT A 4 C5 DT A 4 C7 0.045
REMARK 500 6 DT B 17 C5 DT B 17 C7 0.045
REMARK 500 6 DG B 18 P DG B 18 O5' 0.066
REMARK 500 6 DG B 18 C5' DG B 18 C4' 0.064
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' - C2' ANGL. DEV. = -5.3 DEGREES
REMARK 500 1 DT A 2 C3' - C2' - C1' ANGL. DEV. = -5.3 DEGREES
REMARK 500 1 DC A 3 C4' - C3' - C2' ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DC A 3 N1 - C2 - O2 ANGL. DEV. = 4.2 DEGREES
REMARK 500 1 DT A 4 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES
REMARK 500 1 DC A 5 C4' - C3' - C2' ANGL. DEV. = -4.3 DEGREES
REMARK 500 1 DC A 5 O4' - C1' - C2' ANGL. DEV. = -6.2 DEGREES
REMARK 500 1 DA A 6 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DA A 6 N1 - C6 - N6 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DA A 6 C5 - C6 - N6 ANGL. DEV. = 4.9 DEGREES
REMARK 500 1 DC A 7 O4' - C1' - C2' ANGL. DEV. = -7.2 DEGREES
REMARK 500 1 DT A 8 C4' - C3' - C2' ANGL. DEV. = -5.7 DEGREES
REMARK 500 1 DT A 8 N1 - C1' - C2' ANGL. DEV. = 8.7 DEGREES
REMARK 500 1 DT A 8 C4 - C5 - C6 ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 DT A 8 N3 - C2 - O2 ANGL. DEV. = -4.0 DEGREES
REMARK 500 1 DT A 8 C6 - C5 - C7 ANGL. DEV. = -6.3 DEGREES
REMARK 500 1 DT A 9 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES
REMARK 500 1 DC A 11 N1 - C2 - O2 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DG B 12 O4' - C1' - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DA B 15 O4' - C1' - C2' ANGL. DEV. = -5.9 DEGREES
REMARK 500 1 DG B 16 C1' - O4' - C4' ANGL. DEV. = -7.9 DEGREES
REMARK 500 1 DG B 16 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DT B 17 O4' - C4' - C3' ANGL. DEV. = -3.2 DEGREES
REMARK 500 1 DT B 17 C4' - C3' - O3' ANGL. DEV. = 12.4 DEGREES
REMARK 500 1 DT B 17 C6 - C5 - C7 ANGL. DEV. = -4.5 DEGREES
REMARK 500 1 DT B 17 C3' - O3' - P ANGL. DEV. = 10.7 DEGREES
REMARK 500 1 DG B 18 C5' - C4' - C3' ANGL. DEV. = 13.1 DEGREES
REMARK 500 1 DG B 18 C3' - C2' - C1' ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DG B 18 C3' - O3' - P ANGL. DEV. = 7.9 DEGREES
REMARK 500 1 DA B 19 O4' - C1' - N9 ANGL. DEV. = 6.9 DEGREES
REMARK 500 1 DA B 19 C3' - O3' - P ANGL. DEV. = 7.6 DEGREES
REMARK 500 1 DG B 22 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 2 DT A 2 C5' - C4' - C3' ANGL. DEV. = 7.4 DEGREES
REMARK 500 2 DC A 3 N1 - C1' - C2' ANGL. DEV. = 9.0 DEGREES
REMARK 500 2 DC A 3 N1 - C2 - O2 ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 DA A 6 O4' - C4' - C3' ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 DA A 6 C3' - O3' - P ANGL. DEV. = 10.4 DEGREES
REMARK 500 2 DC A 7 C5' - C4' - C3' ANGL. DEV. = 7.3 DEGREES
REMARK 500 2 DC A 7 C3' - C2' - C1' ANGL. DEV. = -5.0 DEGREES
REMARK 500 2 DC A 7 O4' - C1' - N1 ANGL. DEV. = -4.8 DEGREES
REMARK 500 2 DT A 8 N1 - C1' - C2' ANGL. DEV. = 9.0 DEGREES
REMARK 500 2 DT A 8 C4 - C5 - C6 ANGL. DEV. = 4.0 DEGREES
REMARK 500 2 DT A 8 C6 - C5 - C7 ANGL. DEV. = -5.8 DEGREES
REMARK 500 2 DT A 9 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 2 DT A 9 C6 - C5 - C7 ANGL. DEV. = -5.0 DEGREES
REMARK 500 2 DC A 11 O4' - C1' - N1 ANGL. DEV. = -5.5 DEGREES
REMARK 500 2 DA B 15 O4' - C1' - C2' ANGL. DEV. = -6.6 DEGREES
REMARK 500 2 DA B 15 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 2 DT B 17 O4' - C1' - C2' ANGL. DEV. = -5.5 DEGREES
REMARK 500 2 DT B 17 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 169 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 BAP A 23
DBREF 1AXV A 1 11 PDB 1AXV 1AXV 1 11
DBREF 1AXV B 12 22 PDB 1AXV 1AXV 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
HET BAP A 23 38
HETNAM BAP 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
FORMUL 3 BAP C20 H16 O3
LINK N6 DA A 6 C4' BAP A 23 1555 1555 1.49
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 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 - 16 20 Bytes