Header list of 1oci.pdb file
Complete list - n 17 2 Bytes
HEADER DNA 07-FEB-03 1OCI TITLE [3.2.0]BCANA:DNA COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*CP*TP*GP*A TLBP*AP*TP*GP*CP)-3'; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: [3.2.0]BCANA:DNA; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: DSDNA WITH A SINGLE [3.2.0]BCANA (BICYCLIC ARABINO COMPND 7 NUCLEOTIDE) MODIFICATION INCORPORATED; COMPND 8 MOL_ID: 2; COMPND 9 MOLECULE: 5'-D(*GP*CP*AP*TP*AP*TP*CP*AP*GP)-3'; COMPND 10 CHAIN: B; COMPND 11 ENGINEERED: YES; COMPND 12 OTHER_DETAILS: DSDNA WITH A SINGLE [3.2.0]BCANA (BICYCLIC ARABINO COMPND 13 NUCLEOTIDE) MODIFICATION INCORPORATED 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 DEOXYRIBONUCLEIC ACID, ARABINO NUCLEIC ACID, DNA, RNASE H EXPDTA SOLUTION NMR NUMMDL 40 AUTHOR H.V.TOMMERHOLT,N.K.CHRISTENSEN,P.NIELSEN,J.WENGEL,P.C.STEIN, AUTHOR 2 J.P.JACOBSEN,M.PETERSEN REVDAT 3 17-JAN-18 1OCI 1 COMPND SOURCE JRNL DBREF REVDAT 2 24-FEB-09 1OCI 1 VERSN REVDAT 1 14-JUL-03 1OCI 0 JRNL AUTH H.V.TOMMERHOLT,N.K.CHRISTENSEN,P.NIELSEN,J.WENGEL,P.C.STEIN, JRNL AUTH 2 J.P.JACOBSEN,M.PETERSEN JRNL TITL NMR SOLUTION STRUCTURE OF A DSDNA CONTAINING A BICYCLIC JRNL TITL 2 D-ARABINO-CONFIGURED NUCLEOTIDE FIXED IN AN O4'-ENDO SUGAR JRNL TITL 3 CONFORMATION JRNL REF ORG.BIOMOL.CHEM. V. 1 1790 2003 JRNL REFN ISSN 1477-0520 JRNL PMID 12926371 JRNL DOI 10.1039/B300848G REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER5 REMARK 3 AUTHORS : CASE, KOLLMAN ET AL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE REMARK 3 JRNL CITATION ABOVE. REMARK 4 REMARK 4 1OCI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 07-FEB-03. REMARK 100 THE DEPOSITION ID IS D_1290012025. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 10MM SODIUM PHOSPHATE REMARK 210 BUFFER,100MM NACL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 2MM NUCLEIC ACID REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : STANDARD 2D NMR EXPERIMENTS REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 800 MHZ REMARK 210 SPECTROMETER MODEL : UNITY; INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : MARDIGRAS, AMBER REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 40 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 40 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 6 REMARK 210 REMARK 210 REMARK: SEE JOURNAL CITATION FOR FULL DETAILS 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 1 DG A 3 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 1 TLB A 5 C3' - O3' - P ANGL. DEV. = 7.7 DEGREES REMARK 500 1 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 1 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES REMARK 500 1 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES REMARK 500 1 DC B 11 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 1 DT B 13 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 1 DT B 13 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES REMARK 500 1 DT B 15 O4' - C1' - N1 ANGL. DEV. = 3.9 DEGREES REMARK 500 1 DC B 16 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES REMARK 500 1 DA B 17 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES REMARK 500 1 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 2 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES REMARK 500 2 TLB A 5 C3' - O3' - P ANGL. DEV. = 7.7 DEGREES REMARK 500 2 DA A 6 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 2 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES REMARK 500 2 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 DC B 11 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES REMARK 500 2 DT B 13 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 2 DT B 13 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES REMARK 500 2 DT B 15 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES REMARK 500 2 DC B 16 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES REMARK 500 2 DA B 17 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES REMARK 500 3 DT A 2 N1 - C1' - C2' ANGL. DEV. = 8.6 DEGREES REMARK 500 3 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 3 TLB A 5 C3' - O3' - P ANGL. DEV. = 7.7 DEGREES REMARK 500 3 DA A 6 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES REMARK 500 3 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 3 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES REMARK 500 3 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES REMARK 500 3 DC B 11 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 3 DT B 13 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES REMARK 500 3 DT B 13 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES REMARK 500 3 DT B 15 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES REMARK 500 3 DC B 16 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES REMARK 500 3 DA B 17 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 3 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 4 DG A 3 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES REMARK 500 4 TLB A 5 C3' - O3' - P ANGL. DEV. = 7.7 DEGREES REMARK 500 4 DT A 7 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 4 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 4 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 4 DC B 11 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES REMARK 500 4 DT B 13 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 4 DT B 13 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES REMARK 500 4 DT B 15 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 4 DT B 15 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES REMARK 500 4 DC B 16 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 527 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 1 DG A 3 0.06 SIDE CHAIN REMARK 500 1 DG B 10 0.05 SIDE CHAIN REMARK 500 1 DA B 12 0.07 SIDE CHAIN REMARK 500 2 DG A 3 0.06 SIDE CHAIN REMARK 500 2 DA B 12 0.07 SIDE CHAIN REMARK 500 3 DA B 12 0.07 SIDE CHAIN REMARK 500 4 DA B 12 0.10 SIDE CHAIN REMARK 500 5 DG A 3 0.06 SIDE CHAIN REMARK 500 5 DA B 12 0.09 SIDE CHAIN REMARK 500 6 DG A 3 0.06 SIDE CHAIN REMARK 500 6 DA B 12 0.07 SIDE CHAIN REMARK 500 7 DA B 12 0.07 SIDE CHAIN REMARK 500 8 DA B 12 0.07 SIDE CHAIN REMARK 500 8 DA B 17 0.08 SIDE CHAIN REMARK 500 9 DA B 12 0.07 SIDE CHAIN REMARK 500 10 DG A 3 0.06 SIDE CHAIN REMARK 500 10 DA B 12 0.08 SIDE CHAIN REMARK 500 11 DA B 12 0.08 SIDE CHAIN REMARK 500 12 DA B 12 0.07 SIDE CHAIN REMARK 500 13 DA B 12 0.09 SIDE CHAIN REMARK 500 14 DG B 10 0.05 SIDE CHAIN REMARK 500 14 DA B 12 0.08 SIDE CHAIN REMARK 500 14 DT B 15 0.06 SIDE CHAIN REMARK 500 15 DG A 3 0.06 SIDE CHAIN REMARK 500 15 DG B 10 0.05 SIDE CHAIN REMARK 500 15 DA B 12 0.07 SIDE CHAIN REMARK 500 16 DA B 12 0.09 SIDE CHAIN REMARK 500 17 DA B 12 0.08 SIDE CHAIN REMARK 500 18 DA B 12 0.07 SIDE CHAIN REMARK 500 18 DT B 15 0.07 SIDE CHAIN REMARK 500 19 DA B 12 0.09 SIDE CHAIN REMARK 500 20 DG A 3 0.06 SIDE CHAIN REMARK 500 20 DA B 12 0.08 SIDE CHAIN REMARK 500 21 DA A 6 0.07 SIDE CHAIN REMARK 500 21 DA B 12 0.08 SIDE CHAIN REMARK 500 22 DG A 3 0.06 SIDE CHAIN REMARK 500 22 DA A 6 0.06 SIDE CHAIN REMARK 500 22 DA B 12 0.09 SIDE CHAIN REMARK 500 23 DG A 3 0.06 SIDE CHAIN REMARK 500 23 DA A 6 0.06 SIDE CHAIN REMARK 500 23 DA B 12 0.10 SIDE CHAIN REMARK 500 23 DA B 14 0.06 SIDE CHAIN REMARK 500 24 DA B 12 0.08 SIDE CHAIN REMARK 500 25 DG A 3 0.06 SIDE CHAIN REMARK 500 25 DA A 6 0.07 SIDE CHAIN REMARK 500 25 DG B 10 0.05 SIDE CHAIN REMARK 500 25 DA B 12 0.07 SIDE CHAIN REMARK 500 26 DG A 3 0.06 SIDE CHAIN REMARK 500 26 DG B 10 0.05 SIDE CHAIN REMARK 500 26 DA B 12 0.10 SIDE CHAIN REMARK 500 REMARK 500 THIS ENTRY HAS 89 PLANE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL DBREF 1OCI A 1 9 PDB 1OCI 1OCI 1 9 DBREF 1OCI B 10 18 PDB 1OCI 1OCI 10 18 SEQRES 1 A 9 DC DT DG DA TLB DA DT DG DC SEQRES 1 B 9 DG DC DA DT DA DT DC DA DG HET TLB A 5 34 HETNAM TLB 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'- HETNAM 2 TLB MONOPHOSPHATE FORMUL 1 TLB C11 H15 N2 O9 P LINK O3' DA A 4 P TLB A 5 1555 1555 1.62 LINK O3' TLB A 5 P DA A 6 1555 1555 1.63 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 2 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 - n 17 2 Bytes