Header list of 1qsx.pdb file
Complete list - 2 20 Bytes
HEADER DNA 24-JUN-99 1QSX TITLE SOLUTION NMR STRUCTURE OF THE 2:1 HOECHST 33258-D(CTTTTGCAAAAG)2 TITLE 2 COMPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(CP*TP*TP*TP*TP*GP*CP*AP*AP*AP*AP*G)-3'; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: COMPLEXED WITH HOECHST 33258 SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SOLID PHASE SYNTHESIS KEYWDS DRUG-DNA COMPLEX, HOECHST 33258, DEOXYRIBONUCLEIC ACID, MINOR GROOVE KEYWDS 2 RECOGNITION, DOUBLE HELIX, NMR SPECTROSCOPY, DNA EXPDTA SOLUTION NMR AUTHOR E.GAVATHIOTIS,G.J.SHARMAN,M.S.SEARLE REVDAT 4 02-MAR-22 1QSX 1 REMARK REVDAT 3 24-FEB-09 1QSX 1 VERSN REVDAT 2 01-APR-03 1QSX 1 JRNL REVDAT 1 07-FEB-00 1QSX 0 JRNL AUTH E.GAVATHIOTIS,G.J.SHARMAN,M.S.SEARLE JRNL TITL SEQUENCE-DEPENDENT VARIATION IN DNA MINOR GROOVE WIDTH JRNL TITL 2 DICTATES ORIENTATIONAL PREFERENCE OF HOECHST 33258 IN JRNL TITL 3 A-TRACT RECOGNITION: SOLUTION NMR STRUCTURE OF THE 2:1 JRNL TITL 4 COMPLEX WITH D(CTTTTGCAAAAG)(2). JRNL REF NUCLEIC ACIDS RES. V. 28 728 2000 JRNL REFN ISSN 0305-1048 JRNL PMID 10637324 JRNL DOI 10.1093/NAR/28.3.728 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.S.SEARLE,K.J.EMBREY REMARK 1 TITL SEQUENCE-SPECIFIC INTERACTION OF HOECHST 33258 WITH THE REMARK 1 TITL 2 MINOR GROOVE OF AN ADENINE-TRACT DNA DUPLEX STUDIED IN REMARK 1 TITL 3 SOLUTION BY 1H NMR SPECTROSCOPY REMARK 1 REF NUCLEIC ACIDS RES. V. 18 3753 1990 REMARK 1 REFN ISSN 0305-1048 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 1QSX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-JUN-99. REMARK 100 THE DEPOSITION ID IS D_1000009227. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 288 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 1.5MM HOECHST 33258 REMARK 210 -D(CTTTTGCAAAAG)2 100MM NACL, REMARK 210 10MM NAH2PO4 BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : 1NS RESTRAINED MOLECULAR 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: 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. = 4.0 DEGREES REMARK 500 DC A 1 N3 - C2 - O2 ANGL. DEV. = -5.1 DEGREES REMARK 500 DT A 2 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES REMARK 500 DT A 4 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES REMARK 500 DT A 5 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 DT A 5 N3 - C2 - O2 ANGL. DEV. = -3.7 DEGREES REMARK 500 DT A 5 C6 - C5 - C7 ANGL. DEV. = -4.2 DEGREES REMARK 500 DG A 6 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 DC A 7 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES REMARK 500 DC A 7 N3 - C2 - O2 ANGL. DEV. = -5.0 DEGREES REMARK 500 DA A 8 C4 - C5 - C6 ANGL. DEV. = -3.3 DEGREES REMARK 500 DA A 8 C5 - C6 - N1 ANGL. DEV. = 3.5 DEGREES REMARK 500 DA A 8 N1 - C6 - N6 ANGL. DEV. = -6.1 DEGREES REMARK 500 DA A 9 O4' - C1' - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DA A 9 C4 - C5 - C6 ANGL. DEV. = -3.6 DEGREES REMARK 500 DA A 9 C5 - C6 - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 DA A 9 N1 - C6 - N6 ANGL. DEV. = -6.3 DEGREES REMARK 500 DA A 10 C4 - C5 - C6 ANGL. DEV. = -3.5 DEGREES REMARK 500 DA A 10 C5 - C6 - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 DA A 10 N1 - C6 - N6 ANGL. DEV. = -6.4 DEGREES REMARK 500 DA A 11 C4 - C5 - C6 ANGL. DEV. = -3.3 DEGREES REMARK 500 DA A 11 C5 - C6 - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 DA A 11 N1 - C6 - N6 ANGL. DEV. = -5.4 DEGREES REMARK 500 DG A 12 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 DC B 13 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES REMARK 500 DC B 13 N3 - C2 - O2 ANGL. DEV. = -5.0 DEGREES REMARK 500 DT B 14 C6 - C5 - C7 ANGL. DEV. = -4.7 DEGREES REMARK 500 DT B 15 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES REMARK 500 DT B 16 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES REMARK 500 DT B 17 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES REMARK 500 DG B 18 O4' - C1' - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 DC B 19 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES REMARK 500 DA B 20 C4 - C5 - C6 ANGL. DEV. = -3.4 DEGREES REMARK 500 DA B 20 C5 - C6 - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 DA B 20 N1 - C6 - N6 ANGL. DEV. = -5.8 DEGREES REMARK 500 DA B 21 O4' - C1' - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 DA B 21 C4 - C5 - C6 ANGL. DEV. = -3.1 DEGREES REMARK 500 DA B 21 C5 - C6 - N1 ANGL. DEV. = 3.6 DEGREES REMARK 500 DA B 21 N1 - C6 - N6 ANGL. DEV. = -4.7 DEGREES REMARK 500 DA B 22 C4 - C5 - C6 ANGL. DEV. = -3.5 DEGREES REMARK 500 DA B 22 C5 - C6 - N1 ANGL. DEV. = 3.2 DEGREES REMARK 500 DA B 22 N1 - C6 - N6 ANGL. DEV. = -6.1 DEGREES REMARK 500 DA B 23 C4 - C5 - C6 ANGL. DEV. = -3.5 DEGREES REMARK 500 DA B 23 C5 - C6 - N1 ANGL. DEV. = 3.8 DEGREES REMARK 500 DA B 23 N1 - C6 - N6 ANGL. DEV. = -5.6 DEGREES 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 DT A 3 0.07 SIDE CHAIN REMARK 500 DC B 13 0.10 SIDE CHAIN REMARK 500 DT B 15 0.07 SIDE CHAIN REMARK 500 DT B 17 0.10 SIDE CHAIN REMARK 500 DC B 19 0.07 SIDE CHAIN REMARK 500 DA B 20 0.05 SIDE CHAIN REMARK 500 DA B 21 0.06 SIDE CHAIN REMARK 500 DA B 22 0.06 SIDE CHAIN 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 HT B 25 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HT B 26 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA B 37 DBREF 1QSX A 1 12 PDB 1QSX 1QSX 1 12 DBREF 1QSX B 13 24 PDB 1QSX 1QSX 13 24 SEQRES 1 A 12 DC DT DT DT DT DG DC DA DA DA DA DG SEQRES 1 B 12 DC DT DT DT DT DG DC DA DA DA DA DG HET NA A 28 1 HET NA A 29 1 HET NA A 33 1 HET NA A 34 1 HET NA A 36 1 HET NA A 38 1 HET NA A 45 1 HET HT B 25 57 HET HT B 26 57 HET NA B 27 1 HET NA B 30 1 HET NA B 31 1 HET NA B 32 1 HET NA B 35 1 HET NA B 37 1 HET NA B 39 1 HET NA B 40 1 HET NA B 41 1 HET NA B 42 1 HET NA B 43 1 HET NA B 44 1 HETNAM NA SODIUM ION HETNAM HT 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'- HETNAM 2 HT BI-BENZIMIDAZOLE HETSYN HT HOECHST 33258 FORMUL 3 NA 19(NA 1+) FORMUL 10 HT 2(C25 H24 N6 O) LINK N7 DA B 21 NA NA B 37 1555 1555 2.54 SITE 1 AC1 8 DT A 3 DT A 4 DT A 5 DA B 20 SITE 2 AC1 8 DA B 21 DA B 22 DA B 23 DG B 24 SITE 1 AC2 8 DA A 9 DA A 10 DA A 11 DG A 12 SITE 2 AC2 8 DT B 14 DT B 15 DT B 16 DT B 17 SITE 1 AC3 1 DA B 21 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 20 Bytes