Header list of 1u6c.pdb file
Complete list - 2 202 Bytes
HEADER DNA 29-JUL-04 1U6C
TITLE THE NMR-DERIVED SOLUTION STRUCTURE OF THE (2S,3S)-N6-(2,3,4-
TITLE 2 TRIHYDROXYBUTYL)-2'-DEOXYADENOSYL DNA ADDUCT OF BUTADIENE DIOL
TITLE 3 EPOXIDE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSYL DNA
COMPND 3 ADDUCT OF BUTADIENE DIOL EPOXIDE;
COMPND 4 CHAIN: A;
COMPND 5 ENGINEERED: YES;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSYL DNA
COMPND 8 ADDUCT OF BUTADIENE DIOL EPOXIDE;
COMPND 9 CHAIN: B;
COMPND 10 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS DNA
EXPDTA SOLUTION NMR
AUTHOR T.A.SCHOLDBERG,L.N.NECHEV,W.K.MERRITT,T.M.HARRIS,C.M.HARRIS,
AUTHOR 2 R.S.LLOYD,M.P.STONE
REVDAT 3 02-MAR-22 1U6C 1 REMARK LINK
REVDAT 2 24-FEB-09 1U6C 1 VERSN
REVDAT 1 17-AUG-04 1U6C 0
JRNL AUTH T.A.SCHOLDBERG,L.V.NECHEV,W.K.MERRITT,T.M.HARRIS,C.M.HARRIS,
JRNL AUTH 2 R.S.LLOYD,M.P.STONE
JRNL TITL STRUCTURE OF A SITE SPECIFIC MAJOR GROOVE
JRNL TITL 2 (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSYL DNA
JRNL TITL 3 ADDUCT OF BUTADIENE DIOL EPOXIDE.
JRNL REF CHEM.RES.TOXICOL. V. 17 717 2004
JRNL REFN ISSN 0893-228X
JRNL PMID 15206893
JRNL DOI 10.1021/TX034271+
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NULL
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1U6C COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-AUG-04.
REMARK 100 THE DEPOSITION ID IS D_1000023300.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
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 : 800 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING, MOLECULAR DYNAMICS,
REMARK 210 MATRIX RELAXATION, TORSION ANGLE
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
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 DT B 17 C5 DT B 17 C7 0.043
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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 2 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG A 3 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DA A 4 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DA A 4 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DC A 5 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DA A 7 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 DA A 7 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DG A 8 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG A 8 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG A 8 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DA A 9 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 DA A 9 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DA A 10 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 DA A 10 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DG A 11 O4' - C1' - N9 ANGL. DEV. = 4.1 DEGREES
REMARK 500 DG A 11 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 11 C8 - N9 - C4 ANGL. DEV. = -3.1 DEGREES
REMARK 500 DC B 12 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DT B 13 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DT B 14 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DC B 15 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DT B 16 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DT B 17 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DG B 18 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG B 18 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG B 18 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DT B 19 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DT B 19 C6 - C5 - C7 ANGL. DEV. = -4.0 DEGREES
REMARK 500 DC B 20 O4' - C1' - N1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DC B 21 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DG B 22 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DG B 22 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 22 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1U6C A 1 11 PDB 1U6C 1U6C 1 11
DBREF 1U6C B 12 22 PDB 1U6C 1U6C 12 22
SEQRES 1 A 11 DC DG DG DA DC 2BU DA DG DA DA DG
SEQRES 1 B 11 DC DT DT DC DT DT DG DT DC DC DG
MODRES 1U6C 2BU A 6 DA
HET 2BU A 6 47
HETNAM 2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE
HETNAM 2 2BU MONO PHOSPHORIC ACID
FORMUL 1 2BU C14 H22 N5 O9 P
LINK O3' DC A 5 P 2BU A 6 1555 1555 1.62
LINK O3' 2BU A 6 P DA A 7 1555 1555 1.62
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 - 2 202 Bytes