Header list of 1kse.pdb file
Complete list - 23 202 Bytes
HEADER DNA 12-JAN-02 1KSE TITLE SOLUTION STRUCTURE OF A QUINOLONE-CAPPED DNA DUPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*(5AT)P*GP*CP*GP*CP*A)-3'; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: QUINOLONE-DNA HYBRID SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: CUSTOM SYNTHESIZED BY THE AUTHORS KEYWDS DNA, QUINOLONE, SYNTHETIC HYBRID, DISRUPTED TERMINAL BASEPAIRS EXPDTA SOLUTION NMR AUTHOR J.TUMA,W.H.CONNORS,D.H.STITELMAN,C.RICHERT REVDAT 3 23-FEB-22 1KSE 1 REMARK LINK REVDAT 2 24-FEB-09 1KSE 1 VERSN REVDAT 1 08-MAY-02 1KSE 0 JRNL AUTH J.TUMA,W.H.CONNORS,D.H.STITELMAN,C.RICHERT JRNL TITL ON THE EFFECT OF COVALENTLY APPENDED QUINOLONES ON TERMINI JRNL TITL 2 OF DNA DUPLEXES. JRNL REF J.AM.CHEM.SOC. V. 124 4236 2002 JRNL REFN ISSN 0002-7863 JRNL PMID 11960452 JRNL DOI 10.1021/JA0125117 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.0, CNS 1.0 REMARK 3 AUTHORS : BRUNGER (CNS), BRUNGER (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1KSE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-JAN-02. REMARK 100 THE DEPOSITION ID IS D_1000015293. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283 REMARK 210 PH : 7 REMARK 210 IONIC STRENGTH : 165 MM PHOSPHATE REMARK 210 BUFFER(KH2PO4/K2HPO4), NACL AT REMARK 210 PH 7 (UNCORRECTED FOR DEUTERIUM REMARK 210 EFFECT) REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : ANALYTE BUFFER, SALT, D2O; REMARK 210 ANALYTE BUFFER, SALT, H2O/D2O REMARK 210 (85:15) REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DPX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : TORSION-ANGLE MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : CLOSEST TO THE AVERAGE 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 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE OXI A 0 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE OXI B 0 DBREF 1KSE A 1 6 PDB 1KSE 1KSE 1 6 DBREF 1KSE B 1 6 PDB 1KSE 1KSE 1 6 SEQRES 1 A 6 5AT DG DC DG DC DA SEQRES 1 B 6 5AT DG DC DG DC DA MODRES 1KSE 5AT A 1 DT 5'-AMINO-5'-DEOXYTHYMIDINE MODRES 1KSE 5AT B 1 DT 5'-AMINO-5'-DEOXYTHYMIDINE HET 5AT A 1 30 HET 5AT B 1 30 HET OXI A 0 28 HET OXI B 0 28 HETNAM 5AT 5'-AMINO-5'-DEOXYTHYMIDINE HETNAM OXI OXOLINIC ACID FORMUL 1 5AT 2(C10 H15 N3 O4) FORMUL 3 OXI 2(C13 H11 N O5) LINK C1 OXI A 0 N5' 5AT A 1 1555 1555 1.35 LINK O3' 5AT A 1 P DG A 2 1555 1555 1.61 LINK C1 OXI B 0 N5' 5AT B 1 1555 1555 1.36 LINK O3' 5AT B 1 P DG B 2 1555 1555 1.61 SITE 1 AC1 4 5AT A 1 DG A 2 DC B 5 DA B 6 SITE 1 AC2 4 DC A 5 DA A 6 5AT B 1 DG B 2 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 - 23 202 Bytes