Header list of 2bq2.pdb file
Complete list - 9 201 Bytes
HEADER DNA 26-APR-05 2BQ2
TITLE SOLUTION STRUCTURE OF THE DNA DUPLEX ACGCGU-NA WITH A 2' AMIDO-LINKED
TITLE 2 NALIDIXIC ACID RESIDUE AT THE 3' TERMINAL NUCLEOTIDE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*AP*CP*GP*CP*GP*2AU)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: NALIDIXIC ACID APPENDED TO THE AMINO FUNCTION OF 2'-
COMPND 6 AMINOURIDINE VIA AN AMIDE BOND
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS NUCLEIC ACID, DEOXYRIBONUCLEIC ACID, DISRUPTED TERMINAL BASEPAIRS,
KEYWDS 2 DNA, QUINOLONE, SYNTHETIC HYBRID, DNA COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 2
AUTHOR K.SIEGMUND,S.MAHESHWARY,S.NARAYANAN,W.CONNORS,M.RICHERT
REVDAT 5 09-MAY-18 2BQ2 1 JRNL REMARK ATOM
REVDAT 4 01-MAY-13 2BQ2 1 HEADER COMPND REMARK VERSN
REVDAT 4 2 1 FORMUL HETATM
REVDAT 3 24-FEB-09 2BQ2 1 VERSN
REVDAT 2 11-AUG-06 2BQ2 1 ATOM HETATM CONECT
REVDAT 1 03-AUG-06 2BQ2 0
JRNL AUTH K.SIEGMUND,S.MAHESHWARY,S.NARAYANAN,W.CONNORS,M.RIEDRICH,
JRNL AUTH 2 M.PRINTZ,C.RICHERT
JRNL TITL MOLECULAR DETAILS OF QUINOLONE-DNA INTERACTIONS: SOLUTION
JRNL TITL 2 STRUCTURE OF AN UNUSUALLY STABLE DNA DUPLEX WITH COVALENTLY
JRNL TITL 3 LINKED NALIDIXIC ACID RESIDUES AND NON-COVALENT COMPLEXES
JRNL TITL 4 DERIVED FROM IT.
JRNL REF NUCLEIC ACIDS RES. V. 33 4838 2005
JRNL REFN ESSN 1362-4962
JRNL PMID 16126848
JRNL DOI 10.1093/NAR/GKI795
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-
REMARK 3 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ, RICE,
REMARK 3 SIMONSON,WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: SEE PRIMARY CITATION FOR DETAILS
REMARK 4
REMARK 4 2BQ2 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-APR-05.
REMARK 100 THE DEPOSITION ID IS D_1290022848.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 283.0
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 160
REMARK 210 PRESSURE : 1.0 ATM
REMARK 210 SAMPLE CONTENTS : D2O AND 90% WATER/ 10%D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; TOCSY; HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 80
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 2
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST CALCULATED ENERGIES
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NONE
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 NIX A 7
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NIX B 7
DBREF 2BQ2 A 1 6 PDB 2BQ2 2BQ2 1 6
DBREF 2BQ2 B 1 6 PDB 2BQ2 2BQ2 1 6
SEQRES 1 A 6 DA DC DG DC DG 2AU
SEQRES 1 B 6 DA DC DG DC DG 2AU
MODRES 2BQ2 2AU A 6 U 2'-AMINOURIDINE
MODRES 2BQ2 2AU B 6 U 2'-AMINOURIDINE
HET 2AU A 6 31
HET 2AU B 6 31
HET NIX A 7 27
HET NIX B 7 27
HETNAM 2AU 2'-AMINOURIDINE
HETNAM NIX NALIDIXIC ACID
FORMUL 1 2AU 2(C9 H14 N3 O8 P)
FORMUL 3 NIX 2(C12 H12 N2 O3)
LINK O3' DG A 5 P 2AU A 6 1555 1555 1.61
LINK N2' 2AU A 6 C1L NIX A 7 1555 1555 1.36
LINK O3' DG B 5 P 2AU B 6 1555 1555 1.61
LINK N2' 2AU B 6 C1L NIX B 7 1555 1555 1.36
SITE 1 AC1 4 DG A 5 2AU A 6 DA B 1 DC B 2
SITE 1 AC2 4 DA A 1 DC A 2 DG B 5 2AU B 6
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 - 9 201 Bytes