Header list of 1u6o.pdb file
Complete list - 2 202 Bytes
HEADER DNA 30-JUL-04 1U6O TITLE MISPAIRING OF A SITE-SPECIFIC MAJOR GROOVE (2S,3S)-N6-(2,3,4- TITLE 2 TRIHYDROXYBUTYL)-2-DEOXYADENOSYL DNA ADDUCT OF BUTADIENE DIOL EPOXIDE TITLE 3 WITH DEOXYGUANOSINE: FORMATION OF A DA(ANTI)DG(ANTI) PAIRING TITLE 4 INTERACTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*CP*GP*GP*AP*CP*(2BU)P*AP*GP*AP*AP*G)-3'; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: 5'-D(*CP*TP*TP*CP*TP*GP*GP*TP*CP*CP*G)-3'; COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 SYNTHETIC: YES KEYWDS BUTADIENE, MISMATCH, RAS61, DEOXYADENOSYL, DIOL EPOXIDE, DNA EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE 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 4 02-MAR-22 1U6O 1 REMARK LINK REVDAT 3 24-FEB-09 1U6O 1 VERSN REVDAT 2 26-APR-05 1U6O 1 JRNL REVDAT 1 10-AUG-04 1U6O 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 MISPAIRING 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 WITH DEOXYGUANOSINE: JRNL TITL 4 FORMATION OF A DA(ANTI)DG(ANTI) PAIRING INTERACTION. JRNL REF CHEM.RES.TOXICOL. V. 18 145 2005 JRNL REFN ISSN 0893-228X JRNL PMID 15720118 JRNL DOI 10.1021/TX049772P 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 1U6O COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-AUG-04. REMARK 100 THE DEPOSITION ID IS D_1000023312. 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: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 C2 2BU A 6 H1 DG B 17 0.81 REMARK 500 H2 2BU A 6 H1 DG B 17 0.98 REMARK 500 N1 2BU A 6 H1 DG B 17 1.18 REMARK 500 H2 2BU A 6 N1 DG B 17 1.27 REMARK 500 H2 2BU A 6 H21 DG B 17 1.33 REMARK 500 H2 2BU A 6 C2 DG B 17 1.54 REMARK 500 H2 2BU A 6 N2 DG B 17 1.57 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. = 2.1 DEGREES REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.9 DEGREES REMARK 500 DG A 2 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES REMARK 500 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 DG A 3 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 DA A 4 N7 - C8 - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DC A 5 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 DA A 7 O4' - C1' - N9 ANGL. DEV. = 2.4 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. = 4.7 DEGREES REMARK 500 DG A 8 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES REMARK 500 DA A 9 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 DA A 10 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 DA A 10 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES REMARK 500 DG A 11 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 DG A 11 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES REMARK 500 DC B 12 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 DT B 13 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 DT B 14 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES REMARK 500 DC B 15 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 DT B 16 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 DG B 17 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 DG B 17 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 DG B 17 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES REMARK 500 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 DG B 18 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 DG B 18 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES REMARK 500 DT B 19 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES REMARK 500 DC B 20 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES REMARK 500 DC B 21 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 DG B 22 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 DG B 22 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 DG B 22 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1U6N RELATED DB: PDB REMARK 999 REMARK 999 SEQUENCE REMARK 999 RESIDUE (A G 8 ) AND RESIDUE (A A 9 ) ARE NOT LINKED. REMARK 999 DISTANCE OF O3*-P BOND IS 3.46 DBREF 1U6O A 1 11 PDB 1U6O 1U6O 1 11 DBREF 1U6O B 12 22 PDB 1U6O 1U6O 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 DG DG DT DC DC DG MODRES 1U6O 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 1.61 LINK O3' 2BU A 6 P DA A 7 1555 1555 1.63 LINK N1 2BU A 6 N1 DG B 17 1555 1555 1.90 LINK N1 2BU A 6 O6 DG B 17 1555 1555 2.00 LINK C2 2BU A 6 N1 DG B 17 1555 1555 1.77 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