Header list of 1x95.pdb file
Complete list - 17 20 Bytes
HEADER DNA 19-AUG-04 1X95 TITLE SOLUTION STRUCTURE OF THE DNA-HEXAMER ATGCAT COMPLEXED WITH DNA BIS- TITLE 2 INTERCALATING ANTICANCER DRUG XR5944 (MLN944) COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*AP*TP*GP*CP*AP*T)-3'; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SYNTHESIZED USING SOLID PHASE DNA SYNTHESIZER KEYWDS ANTICANCER DRUG, TRANSCRIPTION INHIBITION, NOVEL DNA BINDING, AP-1, KEYWDS 2 MLN944, DNA EXPDTA SOLUTION NMR NUMMDL 15 AUTHOR J.DAI,C.PUNCHIHEWA,P.MISTRY,A.T.OOI,D.YANG REVDAT 4 17-SEP-14 1X95 1 REMARK TITLE VERSN REVDAT 3 24-FEB-09 1X95 1 VERSN REVDAT 2 07-DEC-04 1X95 1 JRNL REVDAT 1 28-SEP-04 1X95 0 JRNL AUTH J.DAI,C.PUNCHIHEWA,P.MISTRY,A.T.OOI,D.YANG JRNL TITL NOVEL DNA BIS-INTERCALATION BY MLN944, A POTENT CLINICAL JRNL TITL 2 BISPHENAZINE ANTICANCER DRUG. JRNL REF J.BIOL.CHEM. V. 279 46096 2004 JRNL REFN ISSN 0021-9258 JRNL PMID 15317822 JRNL DOI 10.1074/JBC.M404053200 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER, A.T. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1X95 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-AUG-04. REMARK 100 THE RCSB ID CODE IS RCSB030095. 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 : 50MM SODIUM PHOSPHATE BUFFER REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1-4MM DNA OLIGONUCLEOTIDES; REMARK 210 MLN944/DNA 1:1 ; 50MM SODIUM REMARK 210 PHOSPHATE BUFFER AT PH 7; 90% REMARK 210 H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 3.5, SPARKY 3.1 REMARK 210 METHOD USED : MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS 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: 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 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES REMARK 500 1 DA A 1 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 1 DT A 2 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 1 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES REMARK 500 1 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 1 DG A 3 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 1 DC A 4 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 1 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 1 DA A 5 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 1 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 1 DA B 11 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES REMARK 500 1 DA B 11 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 1 DT B 12 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES REMARK 500 1 DG B 13 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES REMARK 500 1 DG B 13 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 1 DG B 13 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 1 DC B 14 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES REMARK 500 1 DA B 15 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 1 DA B 15 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 1 DT B 16 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 2 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 2 DA A 1 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 2 DT A 2 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES REMARK 500 2 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES REMARK 500 2 DG A 3 C5 - N7 - C8 ANGL. DEV. = -3.1 DEGREES REMARK 500 2 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 2 DG A 3 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES REMARK 500 2 DC A 4 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES REMARK 500 2 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 2 DA A 5 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 2 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 DA B 11 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 2 DA B 11 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 2 DT B 12 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 2 DG B 13 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 DG B 13 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 2 DG B 13 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 2 DC B 14 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 DA B 15 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 2 DA B 15 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 2 DT B 16 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 3 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES REMARK 500 3 DA A 1 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 3 DT A 2 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 3 DG A 3 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 3 DG A 3 C5 - N7 - C8 ANGL. DEV. = -3.0 DEGREES REMARK 500 3 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 3 DG A 3 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES REMARK 500 3 DC A 4 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES REMARK 500 3 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 309 ANGLE DEVIATIONS. 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 XR2 A 21 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2MG8 RELATED DB: PDB DBREF 1X95 A 1 6 PDB 1X95 1X95 1 6 DBREF 1X95 B 11 16 PDB 1X95 1X95 11 16 SEQRES 1 A 6 DA DT DG DC DA DT SEQRES 1 B 6 DA DT DG DC DA DT HET XR2 A 21 82 HETNAM XR2 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2, HETNAM 2 XR2 11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM FORMUL 3 XR2 C34 H38 N8 O2 4+ SITE 1 AC1 8 DT A 2 DG A 3 DC A 4 DA A 5 SITE 2 AC1 8 DT B 12 DG B 13 DC B 14 DA B 15 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 - 17 20 Bytes