Header list of 1ag5.pdb file
Complete list - 30 201 Bytes
HEADER DNA 01-APR-97 1AG5
TITLE THE SOLUTION STRUCTURE OF AN AFLATOXIN B1 EPOXIDE ADDUCT AT THE N7
TITLE 2 POSITION OF GUANINE OPPOSITE AN ADENINE IN THE COMPLEMENTARY STRAND
TITLE 3 OF AN OLIGODEOXYNUCLEOTIDE DUPLEX, NMR, MINIMIZED AVERAGE STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*CP*CP*AP*TP*CP*GP*AP*TP*CP*C)-3');
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: 8,9-DIHYDRO-8-(N7-GUANYL)-9-HYDROXYAFLATOXIN B1
COMPND 6 OPPOSITE CPA IN THE COMPLEMENTARY STRAND;
COMPND 7 MOL_ID: 2;
COMPND 8 MOLECULE: DNA (5'-D(*GP*GP*AP*TP*CP*AP*GP*AP*TP*GP*G)-3');
COMPND 9 CHAIN: B;
COMPND 10 ENGINEERED: YES;
COMPND 11 OTHER_DETAILS: 8,9-DIHYDRO-8-(N7-GUANYL)-9-HYDROXYAFLATOXIN B1
COMPND 12 OPPOSITE CPA IN THE COMPLEMENTARY STRAND
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
SOURCE 4 ORGANISM_TAXID: 32630;
SOURCE 5 MOL_ID: 2;
SOURCE 6 SYNTHETIC: YES;
SOURCE 7 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
SOURCE 8 ORGANISM_TAXID: 32630
KEYWDS AFLATOXIN B1, N7-GUANINE ADDUCT, INTERCALATION, DNA DUPLEX,
KEYWDS 2 DEOXYRIBONUCLEIC ACID, DNA
EXPDTA SOLUTION NMR
AUTHOR D.S.JOHNSON,M.P.STONE
REVDAT 3 30-JAN-19 1AG5 1 COMPND SOURCE REMARK DBREF
REVDAT 3 2 1 SEQRES HET HETNAM FORMUL
REVDAT 3 3 1 LINK ATOM
REVDAT 2 24-FEB-09 1AG5 1 VERSN
REVDAT 1 17-SEP-97 1AG5 0
JRNL AUTH D.S.JOHNSTON,M.P.STONE
JRNL TITL REFINED SOLUTION STRUCTURE OF
JRNL TITL 2 8,9-DIHYDRO-8-(N7-GUANYL)-9-HYDROXYAFLATOXIN B1 OPPOSITE CPA
JRNL TITL 3 IN THE COMPLEMENTARY STRAND OF AN OLIGODEOXYNUCLEOTIDE
JRNL TITL 4 DUPLEX AS DETERMINED BY 1H NMR.
JRNL REF BIOCHEMISTRY V. 34 14037 1995
JRNL REFN ISSN 0006-2960
JRNL PMID 7578001
JRNL DOI 10.1021/BI00043A009
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 1AG5 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_1000170774.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 278
REMARK 210 PH : 6.9
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; 2QF-COSY; AND TOCSY; :
REMARK 210 NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX500
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX, X-PLOR, MARDIGRAS, CORMA
REMARK 210 METHOD USED : NOE-RESTRAINED MOLECULAR
REMARK 210 DYNAMICS/SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 1
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : THIS STRUCTURE PROVIDED THE BEST
REMARK 210 -FIT FOR THE NOE DATA BASED ON
REMARK 210 THE RELAXATION MATRIX ANALYSIS
REMARK 210 USING CORMA
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 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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DC A 2 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 DA A 3 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DT A 4 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DC A 5 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 DG A 6 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 DG A 6 N7 - C8 - N9 ANGL. DEV. = 4.3 DEGREES
REMARK 500 DG A 6 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 DA A 7 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 DA A 7 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DT A 8 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DC A 9 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DC A 10 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DG B 11 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES
REMARK 500 DG B 11 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG B 11 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 DG B 12 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DG B 12 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 12 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 DA B 13 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 DA B 13 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DT B 14 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 DC B 15 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DA B 16 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DA B 16 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DG B 17 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG B 17 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 17 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 DA B 18 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 DA B 18 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DT B 19 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DG B 20 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG B 20 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG B 20 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DG B 21 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DG B 21 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG B 21 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1AG5 A 1 10 PDB 1AG5 1AG5 1 10
DBREF 1AG5 B 11 21 PDB 1AG5 1AG5 11 21
SEQRES 1 A 10 DC DC DA DT DC DG DA DT DC DC
SEQRES 1 B 11 DG DG DA DT DC DA DG DA DT DG DG
HET AFN A 11 37
HETNAM AFN 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1
FORMUL 3 AFN C17 H14 O7
LINK N7 DG A 6 C8A AFN A 11 1555 1555 1.49
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 - 30 201 Bytes