Header list of 1axu.pdb file
Complete list - 16 20 Bytes
HEADER DNA 21-OCT-97 1AXU
TITLE SOLUTION NMR STRUCTURE OF THE [AP]DG ADDUCT OPPOSITE DA IN A DNA
TITLE 2 DUPLEX, NMR, 9 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA DUPLEX D(CCATC-[AP]G-CTACC)D(GGTAGAGATGG);
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: N1 ATOM OF AP LINKED TO C8 ATOM OF DG6;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: DNA DUPLEX D(CCATC-[AP]G-CTACC)D(GGTAGAGATGG);
COMPND 8 CHAIN: B;
COMPND 9 ENGINEERED: YES;
COMPND 10 OTHER_DETAILS: N1 ATOM OF AP LINKED TO C8 ATOM OF DG6
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS DNA DUPLEX, AMINOPYRENE ADDUCT, CARCINOGEN ADDUCT, DNA
EXPDTA SOLUTION NMR
NUMMDL 9
AUTHOR Z.GU,A.A.GORIN,R.KRISHNASAMI,B.E.HINGERTY,A.K.BASU,S.BROYDE,D.J.PATEL
REVDAT 4 16-FEB-22 1AXU 1 REMARK LINK
REVDAT 3 24-FEB-09 1AXU 1 VERSN
REVDAT 2 01-APR-03 1AXU 1 JRNL
REVDAT 1 01-JUL-98 1AXU 0
JRNL AUTH Z.GU,A.GORIN,R.KRISHNASAMY,B.E.HINGERTY,A.K.BASU,S.BROYDE,
JRNL AUTH 2 D.J.PATEL
JRNL TITL SOLUTION STRUCTURE OF THE
JRNL TITL 2 N-(DEOXYGUANOSIN-8-YL)-1-AMINOPYRENE ([AP]DG) ADDUCT
JRNL TITL 3 OPPOSITE DA IN A DNA DUPLEX.
JRNL REF BIOCHEMISTRY V. 38 10843 1999
JRNL REFN ISSN 0006-2960
JRNL PMID 10451381
JRNL DOI 10.1021/BI9912138
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 1AXU 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_1000171388.
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; DQF-COSY
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 : 24
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 9
REMARK 210 CONFORMERS, SELECTION CRITERIA : THE BEST TOTAL ENERGY
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 4 C5 DT A 4 C7 0.063
REMARK 500 1 DG B 12 C5' DG B 12 C4' 0.042
REMARK 500 1 DA B 17 C2' DA B 17 C1' 0.069
REMARK 500 1 DT B 20 C5 DT B 20 C7 0.041
REMARK 500 2 DT A 4 C5 DT A 4 C7 0.064
REMARK 500 2 DT A 8 C5 DT A 8 C7 0.062
REMARK 500 2 DT B 14 C5 DT B 14 C7 0.067
REMARK 500 2 DT B 20 C5 DT B 20 C7 0.053
REMARK 500 3 DT A 4 C5' DT A 4 C4' 0.044
REMARK 500 3 DT A 4 C5 DT A 4 C7 0.049
REMARK 500 3 DT A 8 C5 DT A 8 C7 0.052
REMARK 500 3 DT B 14 C5 DT B 14 C7 0.042
REMARK 500 4 DT A 4 C5 DT A 4 C7 0.057
REMARK 500 4 DT A 8 C5 DT A 8 C7 0.052
REMARK 500 4 DC A 11 C5' DC A 11 C4' 0.043
REMARK 500 4 DT B 20 C5 DT B 20 C7 0.060
REMARK 500 5 DT A 4 C5 DT A 4 C7 0.048
REMARK 500 5 DT A 8 C5 DT A 8 C7 0.050
REMARK 500 5 DA B 19 C5' DA B 19 C4' 0.046
REMARK 500 5 DT B 20 C5 DT B 20 C7 0.052
REMARK 500 6 DT A 4 C5' DT A 4 C4' 0.052
REMARK 500 6 DT A 4 C5 DT A 4 C7 0.053
REMARK 500 6 DT A 8 C5 DT A 8 C7 0.046
REMARK 500 6 DT B 20 C5 DT B 20 C7 0.042
REMARK 500 7 DC A 2 C5' DC A 2 C4' 0.052
REMARK 500 7 DT A 4 C5 DT A 4 C7 0.055
REMARK 500 7 DT B 20 C5' DT B 20 C4' 0.045
REMARK 500 8 DT A 4 C5 DT A 4 C7 0.056
REMARK 500 8 DT A 8 C5 DT A 8 C7 0.037
REMARK 500 8 DT B 20 C5 DT B 20 C7 0.051
REMARK 500 9 DT A 4 C5 DT A 4 C7 0.041
REMARK 500 9 DT A 8 C5 DT A 8 C7 0.037
REMARK 500 9 DT B 14 C5 DT B 14 C7 0.051
REMARK 500 9 DT B 20 C5 DT B 20 C7 0.072
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. = -7.2 DEGREES
REMARK 500 1 DC A 2 C3' - C2' - C1' ANGL. DEV. = -5.1 DEGREES
REMARK 500 1 DT A 4 O4' - C1' - C2' ANGL. DEV. = -6.9 DEGREES
REMARK 500 1 DC A 5 C3' - C2' - C1' ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DC A 5 O4' - C1' - C2' ANGL. DEV. = -5.3 DEGREES
REMARK 500 1 DG A 6 C5' - C4' - O4' ANGL. DEV. = 7.4 DEGREES
REMARK 500 1 DG A 6 O4' - C1' - C2' ANGL. DEV. = -6.3 DEGREES
REMARK 500 1 DG A 6 O4' - C1' - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DC A 7 O4' - C1' - N1 ANGL. DEV. = -4.3 DEGREES
REMARK 500 1 DT A 8 C1' - O4' - C4' ANGL. DEV. = -6.9 DEGREES
REMARK 500 1 DA A 9 O4' - C1' - N9 ANGL. DEV. = -8.6 DEGREES
REMARK 500 1 DC A 10 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES
REMARK 500 1 DG B 12 C4' - C3' - C2' ANGL. DEV. = -5.9 DEGREES
REMARK 500 1 DG B 12 C3' - C2' - C1' ANGL. DEV. = -5.4 DEGREES
REMARK 500 1 DG B 13 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DA B 15 C1' - O4' - C4' ANGL. DEV. = -7.0 DEGREES
REMARK 500 1 DA B 15 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 1 DG B 16 C4' - C3' - O3' ANGL. DEV. = 13.4 DEGREES
REMARK 500 1 DA B 17 O4' - C1' - N9 ANGL. DEV. = -6.6 DEGREES
REMARK 500 1 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DG B 18 C3' - O3' - P ANGL. DEV. = 8.9 DEGREES
REMARK 500 1 DT B 20 C6 - C5 - C7 ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DG B 21 C3' - O3' - P ANGL. DEV. = 10.2 DEGREES
REMARK 500 1 DG B 22 O4' - C1' - N9 ANGL. DEV. = -6.3 DEGREES
REMARK 500 2 DC A 1 C4' - C3' - C2' ANGL. DEV. = -4.5 DEGREES
REMARK 500 2 DC A 1 O4' - C1' - N1 ANGL. DEV. = -6.6 DEGREES
REMARK 500 2 DC A 1 N1 - C2 - O2 ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 DC A 2 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 2 DC A 5 O4' - C1' - C2' ANGL. DEV. = -5.2 DEGREES
REMARK 500 2 DC A 5 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 DC A 7 O4' - C1' - C2' ANGL. DEV. = -5.5 DEGREES
REMARK 500 2 DC A 7 O4' - C1' - N1 ANGL. DEV. = -6.1 DEGREES
REMARK 500 2 DT A 8 O4' - C1' - C2' ANGL. DEV. = -6.5 DEGREES
REMARK 500 2 DC A 10 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 DC A 10 N1 - C2 - O2 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 DG B 12 C4' - C3' - C2' ANGL. DEV. = -6.3 DEGREES
REMARK 500 2 DG B 12 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 2 DA B 15 C1' - O4' - C4' ANGL. DEV. = -9.6 DEGREES
REMARK 500 2 DA B 15 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DG B 16 O4' - C4' - C3' ANGL. DEV. = -6.4 DEGREES
REMARK 500 2 DG B 16 C1' - O4' - C4' ANGL. DEV. = -8.1 DEGREES
REMARK 500 2 DA B 17 C5' - C4' - C3' ANGL. DEV. = 7.8 DEGREES
REMARK 500 2 DG B 18 C4' - C3' - C2' ANGL. DEV. = -5.7 DEGREES
REMARK 500 2 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DT B 20 O4' - C1' - N1 ANGL. DEV. = -4.3 DEGREES
REMARK 500 2 DT B 20 C4 - C5 - C7 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DT B 20 C6 - C5 - C7 ANGL. DEV. = -6.0 DEGREES
REMARK 500 2 DG B 21 O4' - C1' - N9 ANGL. DEV. = -5.9 DEGREES
REMARK 500 2 DG B 22 O4' - C1' - N9 ANGL. DEV. = -5.5 DEGREES
REMARK 500 3 DC A 1 C4' - C3' - C2' ANGL. DEV. = -4.5 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 243 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 AP A 23
DBREF 1AXU A 1 11 PDB 1AXU 1AXU 1 11
DBREF 1AXU B 12 22 PDB 1AXU 1AXU 12 22
SEQRES 1 A 11 DC DC DA DT DC DG DC DT DA DC DC
SEQRES 1 B 11 DG DG DT DA DG DA DG DA DT DG DG
HET AP A 23 27
HETNAM AP N-1-AMINOPYRENE
FORMUL 3 AP C16 H11 N
LINK C8 DG A 6 N1 AP A 23 1555 1555 1.48
SITE 1 AC1 5 DG A 6 DC A 7 DG B 16 DA B 17
SITE 2 AC1 5 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