Header list of 1x26.pdb file
Complete list - r 2 2 Bytes
HEADER DNA 20-APR-05 1X26
TITLE SOLUTION STRUCTURE OF THE AA-MISMATCH DNA COMPLEXED WITH
TITLE 2 NAPHTHYRIDINE-AZAQUINOLONE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*TP*AP*AP*CP*AP*GP*AP*AP*TP*G)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: 5'-D(*CP*AP*TP*TP*CP*AP*GP*TP*TP*AP*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 DNA, AA MISMATCH, DRUG
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR K.NAKATANI,S.HAGIHARA,Y.GOTO,A.KOBORI,M.HAGIHARA,G.HAYASHI,M.KYO,
AUTHOR 2 M.NOMURA,M.MISHIMA,C.KOJIMA
REVDAT 3 02-MAR-22 1X26 1 COMPND REMARK HETNAM
REVDAT 2 27-MAY-08 1X26 1 JRNL VERSN
REVDAT 1 04-APR-06 1X26 0
JRNL AUTH K.NAKATANI,S.HAGIHARA,Y.GOTO,A.KOBORI,M.HAGIHARA,G.HAYASHI,
JRNL AUTH 2 M.KYO,M.NOMURA,M.MISHIMA,C.KOJIMA
JRNL TITL SMALL-MOLECULE LIGAND INDUCES NUCLEOTIDE FLIPPING IN (CAG)N
JRNL TITL 2 TRINUCLEOTIDE REPEATS
JRNL REF NAT.CHEM.BIOL. V. 1 39 2005
JRNL REFN ISSN 1552-4450
JRNL PMID 16407992
JRNL DOI 10.1038/NCHEMBIO708
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : MARDIGRAS 3.0
REMARK 3 AUTHORS : LIU, H.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1X26 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 22-APR-05.
REMARK 100 THE DEPOSITION ID IS D_1000024284.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293; 303
REMARK 210 PH : 6.5; 6.5
REMARK 210 IONIC STRENGTH : 150; 150
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 50MM PHOSPHATE BUFFER NA, 100MM
REMARK 210 NACL, 0.1MM EDTA
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE; DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS 1.1
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 150
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES
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 O2 DC A 1 H21 DG B 22 1.58
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAZ B 24
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAZ A 25
DBREF 1X26 A 1 11 PDB 1X26 1X26 1 11
DBREF 1X26 B 12 22 PDB 1X26 1X26 12 22
SEQRES 1 A 11 DC DT DA DA DC DA DG DA DA DT DG
SEQRES 1 B 11 DC DA DT DT DC DA DG DT DT DA DG
HET NAZ A 25 59
HET NAZ B 24 59
HETNAM NAZ N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-
HETNAM 2 NAZ OXOPROPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-
HETNAM 3 NAZ 2-YL)METHYL]-BET A-ALANINAMIDE
HETSYN NAZ NAPHTYRIDINE-AZAQUINOLONE
FORMUL 3 NAZ 2(C24 H25 N7 O3)
SITE 1 AC1 7 DA A 4 DC A 5 DA A 6 NAZ A 25
SITE 2 AC1 7 DC B 16 DA B 17 DG B 18
SITE 1 AC2 8 DC A 5 DA A 6 DG A 7 DA A 8
SITE 2 AC2 8 DT B 15 DC B 16 DA B 17 NAZ B 24
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
MODEL 1
Complete list - r 2 2 Bytes