Header list of 1hz0.pdb file
Complete list - 23 20 Bytes
HEADER DNA 23-JAN-01 1HZ0
TITLE NMR STRUCTURE OF THE 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
TITLE 2 (PHIP) C8-DEOXYGUANOSINE ADDUCT IN DUPLEX DNA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3');
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: PHIP DNA ADDUCT;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: DNA (5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3');
COMPND 8 CHAIN: B;
COMPND 9 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: DNA OLIGOMERS SYNTHESIZED ON AN ABI 394 DNA/RNA
SOURCE 4 SYNTHESIZER AND CHEMICALLY MODIFIED BY N-ACETOXY-PHIP;
SOURCE 5 MOL_ID: 2;
SOURCE 6 SYNTHETIC: YES
KEYWDS DNA ADDUCT DUPLEX, DNA
EXPDTA SOLUTION NMR
NUMMDL 6
AUTHOR K.BROWN,M.COSMAN
REVDAT 4 23-FEB-22 1HZ0 1 REMARK LINK
REVDAT 3 24-FEB-09 1HZ0 1 VERSN
REVDAT 2 01-APR-03 1HZ0 1 JRNL
REVDAT 1 08-AUG-01 1HZ0 0
JRNL AUTH K.BROWN,B.E.HINGERTY,E.A.GUENTHER,V.V.KRISHNAN,S.BROYDE,
JRNL AUTH 2 K.W.TURTELTAUB,M.COSMAN
JRNL TITL SOLUTION STRUCTURE OF THE 2-AMINO-1-
JRNL TITL 2 METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE C8-DEOXYGUANOSINE
JRNL TITL 3 ADDUCT IN DUPLEX DNA.
JRNL REF PROC.NATL.ACAD.SCI.USA V. 98 8507 2001
JRNL REFN ISSN 0027-8424
JRNL PMID 11438709
JRNL DOI 10.1073/PNAS.151251898
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.0, DUPLEX NONE
REMARK 3 AUTHORS : VARIAN (VNMR), HINGERTY AND BROYDE (DUPLEX)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: A TOTAL OF 266 NOE-DERIVED DISTANCE
REMARK 3 CONSTRAINTS WERE USED IN THE CALCULATIONS
REMARK 4
REMARK 4 1HZ0 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 31-JAN-01.
REMARK 100 THE DEPOSITION ID IS D_1000012699.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298; 293; 274
REMARK 210 PH : 7.00; 7.00; 7.00
REMARK 210 IONIC STRENGTH : 0.1 M NACL; 0.1 M NACL; 0.1 M
REMARK 210 NACL
REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 9.1 MG OF [PHIP]DG.DC 11MER
REMARK 210 DUPLEX IN 600 UL OF 10 MM NA2PO4
REMARK 210 BUFFER; 9.1 MG OF [PHIP]DG.DC
REMARK 210 11MER DUPLEX IN 600 UL OF 10 MM
REMARK 210 NA2PO4 BUFFER
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 97, DUPLEX NONE
REMARK 210 METHOD USED : RESTRAINTED TORSION ANGLE
REMARK 210 MINIMIZATIONS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 48
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 6
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES
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 DG A 6 C8 DG A 6 N9 -0.047
REMARK 500 1 DG B 12 C8 DG B 12 N9 -0.043
REMARK 500 1 DG B 13 C8 DG B 13 N9 -0.045
REMARK 500 1 DG B 16 C8 DG B 16 N9 -0.044
REMARK 500 1 DG B 18 C8 DG B 18 N9 -0.044
REMARK 500 1 DG B 21 C8 DG B 21 N9 -0.044
REMARK 500 1 DG B 22 C8 DG B 22 N9 -0.044
REMARK 500 2 DG A 6 C8 DG A 6 N9 -0.047
REMARK 500 2 DG B 12 C8 DG B 12 N9 -0.044
REMARK 500 2 DG B 13 C8 DG B 13 N9 -0.044
REMARK 500 2 DG B 16 C8 DG B 16 N9 -0.044
REMARK 500 2 DG B 18 C8 DG B 18 N9 -0.044
REMARK 500 2 DG B 21 C8 DG B 21 N9 -0.045
REMARK 500 2 DG B 22 C8 DG B 22 N9 -0.043
REMARK 500 3 DG A 6 C8 DG A 6 N9 -0.047
REMARK 500 3 DG B 12 C8 DG B 12 N9 -0.044
REMARK 500 3 DG B 13 C8 DG B 13 N9 -0.044
REMARK 500 3 DG B 16 C8 DG B 16 N9 -0.044
REMARK 500 3 DG B 18 C8 DG B 18 N9 -0.044
REMARK 500 3 DG B 21 C8 DG B 21 N9 -0.045
REMARK 500 3 DG B 22 C8 DG B 22 N9 -0.043
REMARK 500 4 DG A 6 C8 DG A 6 N9 -0.046
REMARK 500 4 DG B 12 C8 DG B 12 N9 -0.044
REMARK 500 4 DG B 13 C8 DG B 13 N9 -0.044
REMARK 500 4 DG B 16 C8 DG B 16 N9 -0.044
REMARK 500 4 DG B 18 C8 DG B 18 N9 -0.044
REMARK 500 4 DG B 21 C8 DG B 21 N9 -0.044
REMARK 500 4 DG B 22 C8 DG B 22 N9 -0.044
REMARK 500 5 DG A 6 C8 DG A 6 N9 -0.047
REMARK 500 5 DG B 12 C8 DG B 12 N9 -0.044
REMARK 500 5 DG B 13 C8 DG B 13 N9 -0.045
REMARK 500 5 DG B 16 C8 DG B 16 N9 -0.044
REMARK 500 5 DG B 18 C8 DG B 18 N9 -0.044
REMARK 500 5 DG B 21 C8 DG B 21 N9 -0.044
REMARK 500 5 DG B 22 C8 DG B 22 N9 -0.045
REMARK 500 6 DG A 6 C8 DG A 6 N9 -0.046
REMARK 500 6 DG B 12 C8 DG B 12 N9 -0.044
REMARK 500 6 DG B 13 C8 DG B 13 N9 -0.044
REMARK 500 6 DG B 16 C8 DG B 16 N9 -0.044
REMARK 500 6 DG B 18 C8 DG B 18 N9 -0.045
REMARK 500 6 DG B 21 C8 DG B 21 N9 -0.044
REMARK 500 6 DG B 22 C8 DG B 22 N9 -0.045
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 2 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 1 DA A 3 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 1 DT A 4 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DC A 5 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 1 DG A 6 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DG A 6 C4 - C5 - N7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DG A 6 C5 - N7 - C8 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG A 6 N7 - C8 - N9 ANGL. DEV. = -3.1 DEGREES
REMARK 500 1 DC A 7 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 1 DT A 8 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DA A 9 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 1 DC A 10 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DC A 11 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DG B 12 C4 - C5 - N7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DG B 12 C5 - N7 - C8 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG B 12 N7 - C8 - N9 ANGL. DEV. = -3.1 DEGREES
REMARK 500 1 DG B 13 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 1 DG B 13 C4 - C5 - N7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DG B 13 C5 - N7 - C8 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG B 13 N7 - C8 - N9 ANGL. DEV. = -3.1 DEGREES
REMARK 500 1 DT B 14 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 1 DA B 15 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 1 DG B 16 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DG B 16 C4 - C5 - N7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DG B 16 C5 - N7 - C8 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG B 16 N7 - C8 - N9 ANGL. DEV. = -3.2 DEGREES
REMARK 500 1 DC B 17 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DG B 18 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 1 DG B 18 C4 - C5 - N7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DG B 18 C5 - N7 - C8 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG B 18 N7 - C8 - N9 ANGL. DEV. = -3.1 DEGREES
REMARK 500 1 DA B 19 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DT B 20 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DG B 21 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DG B 21 C4 - C5 - N7 ANGL. DEV. = -3.9 DEGREES
REMARK 500 1 DG B 21 C5 - N7 - C8 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG B 21 N7 - C8 - N9 ANGL. DEV. = -3.1 DEGREES
REMARK 500 1 DG B 22 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DG B 22 C4 - C5 - N7 ANGL. DEV. = -3.9 DEGREES
REMARK 500 1 DG B 22 C5 - N7 - C8 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DG B 22 N7 - C8 - N9 ANGL. DEV. = -3.1 DEGREES
REMARK 500 2 DC A 2 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 2 DA A 3 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 2 DT A 4 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 2 DC A 5 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500 2 DG A 6 OP1 - P - OP2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 2 DG A 6 C4 - C5 - N7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 2 DG A 6 C5 - N7 - C8 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DG A 6 N7 - C8 - N9 ANGL. DEV. = -3.2 DEGREES
REMARK 500 2 DC A 7 OP1 - P - OP2 ANGL. DEV. = -10.2 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 246 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 PIQ A 23
DBREF 1HZ0 A 1 11 PDB 1HZ0 1HZ0 1 11
DBREF 1HZ0 B 12 22 PDB 1HZ0 1HZ0 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 DC DG DA DT DG DG
HET PIQ A 23 28
HETNAM PIQ 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
FORMUL 3 PIQ C13 H12 N4
LINK C8 DG A 6 N PIQ A 23 1555 1555 1.41
SITE 1 AC1 6 DC A 5 DG A 6 DC A 7 DG B 16
SITE 2 AC1 6 DC B 17 DG B 18
CRYST1 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 - 23 20 Bytes