Header list of 1u6n.pdb file
Complete list - 2 202 Bytes
HEADER DNA 30-JUL-04 1U6N TITLE SOLUTION STRUCTURE OF AN OLIGODEOXYNUCLEOTIDE CONTAINING A BUTADIENE TITLE 2 DERIVED N1 B-HYDROXYALKYL ADDUCT ON DEOXYINOSINE IN THE HUMAN N-RAS TITLE 3 CODON 61 SEQUENCE COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*CP*GP*GP*AP*CP*(2BD)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*TP*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, DEOXYINOSINE, RAS61, DNA EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR T.A.SCHOLDBERG,W.K.MERRITT,S.M.DEAN,A.KOWALCYZK,T.M.HARRIS, AUTHOR 2 C.M.HARRIS,R.S.LLOYD,M.P.STONE REVDAT 4 02-MAR-22 1U6N 1 REMARK LINK REVDAT 3 24-FEB-09 1U6N 1 VERSN REVDAT 2 26-APR-05 1U6N 1 JRNL REVDAT 1 10-AUG-04 1U6N 0 JRNL AUTH T.A.SCHOLDBERG,W.K.MERRITT,S.M.DEAN,A.KOWALCYZK,C.M.HARRIS, JRNL AUTH 2 T.M.HARRIS,C.J.RIZZO,R.S.LLOYD,M.P.STONE JRNL TITL STRUCTURE OF AN OLIGODEOXYNUCLEOTIDE CONTAINING A BUTADIENE JRNL TITL 2 OXIDE-DERIVED N1 BETA-HYDROXYALKYL DEOXYINOSINE ADDUCT IN JRNL TITL 3 THE HUMAN N-RAS CODON 61 SEQUENCE. JRNL REF BIOCHEMISTRY V. 44 3327 2005 JRNL REFN ISSN 0006-2960 JRNL PMID 15736943 JRNL DOI 10.1021/BI0482452 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 1U6N 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_1000023311. 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; 2D TOCSY; DQF-COSY 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 H41 DC A 1 O6 DG B 22 1.31 REMARK 500 REMARK 500 REMARK: NULL 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 DC A 5 O3' DC A 5 C3' 0.128 REMARK 500 DC A 5 O3' 2BD A 6 P 0.086 REMARK 500 DT B 17 C3' DT B 17 C2' -0.050 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. = 18.7 DEGREES REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES REMARK 500 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 DG A 2 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES REMARK 500 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 DG A 3 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES REMARK 500 DA A 4 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES REMARK 500 DA A 4 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES REMARK 500 DA A 4 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 DC A 5 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 2BD A 6 O3' - P - O5' ANGL. DEV. = -28.9 DEGREES REMARK 500 2BD A 6 O3' - P - OP1 ANGL. DEV. = -20.5 DEGREES REMARK 500 DA A 7 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES REMARK 500 DA A 7 N7 - C8 - N9 ANGL. DEV. = 4.2 DEGREES REMARK 500 DA A 7 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES REMARK 500 DG A 8 O4' - C1' - N9 ANGL. DEV. = 4.4 DEGREES REMARK 500 DG A 8 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 DG A 8 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES REMARK 500 DA A 9 O4' - C1' - N9 ANGL. DEV. = -5.0 DEGREES REMARK 500 DA A 9 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 DA A 9 C8 - N9 - C4 ANGL. DEV. = -3.1 DEGREES REMARK 500 DA A 10 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES REMARK 500 DA A 10 N7 - C8 - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DA A 10 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES REMARK 500 DG A 11 O4' - C1' - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DG A 11 N7 - C8 - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DG A 11 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES REMARK 500 DC B 12 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES REMARK 500 DT B 13 C4 - C5 - C6 ANGL. DEV. = 3.7 DEGREES REMARK 500 DT B 13 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES REMARK 500 DT B 14 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES REMARK 500 DC B 15 O4' - C1' - N1 ANGL. DEV. = 5.5 DEGREES REMARK 500 DT B 16 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 DG B 18 N7 - C8 - N9 ANGL. DEV. = 4.4 DEGREES REMARK 500 DG B 18 C8 - N9 - C4 ANGL. DEV. = -3.5 DEGREES REMARK 500 DT B 19 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES REMARK 500 DT B 19 C4 - C5 - C6 ANGL. DEV. = 3.8 DEGREES REMARK 500 DT B 19 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES REMARK 500 DC B 20 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES REMARK 500 DG B 22 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES REMARK 500 DG B 22 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 DG B 22 C8 - N9 - C4 ANGL. DEV. = -3.4 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1U6O RELATED DB: PDB DBREF 1U6N A 1 11 PDB 1U6N 1U6N 1 11 DBREF 1U6N B 12 22 PDB 1U6N 1U6N 12 22 SEQRES 1 A 11 DC DG DG DA DC 2BD DA DG DA DA DG SEQRES 1 B 11 DC DT DT DC DT DT DG DT DC DC DG MODRES 1U6N 2BD A 6 DI HET 2BD A 6 42 HETNAM 2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO HETNAM 2 2BD PHOSPHORIC ACID FORMUL 1 2BD C14 H19 N4 O8 P LINK O3' DC A 5 P 2BD A 6 1555 1555 1.69 LINK O3' DC A 5 O5' 2BD A 6 1555 1555 2.01 LINK O3' 2BD A 6 P DA A 7 1555 1555 1.63 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