Header list of 1bwg.pdb file
Complete list - 16 20 Bytes
HEADER DNA 22-SEP-98 1BWG TITLE DNA TRIPLEX WITH 5' AND 3' JUNCTIONS, NMR, 10 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*GP*AP*CP*TP*GP*AP*GP*AP*GP*AP*CP*GP*TP*A)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: DNA (5'-D(*TP*AP*CP*GP*TP*CP*TP*CP*TP*CP*AP*GP*TP*C)-3'); COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES; COMPND 9 MOL_ID: 3; COMPND 10 MOLECULE: DNA (5'-D(*CP*TP*CP*TP*CP*T)-3'); COMPND 11 CHAIN: C; COMPND 12 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 SYNTHETIC: YES; SOURCE 5 MOL_ID: 3; SOURCE 6 SYNTHETIC: YES KEYWDS DEOXYRIBONUCLEIC ACID, DNA TRIPLEX, TRIPLEX-DUPLEX JUNCTIONS, DNA EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR J.L.ASENSIO,T.BROWN,A.N.LANE REVDAT 3 16-FEB-22 1BWG 1 REMARK REVDAT 2 24-FEB-09 1BWG 1 VERSN REVDAT 1 23-MAR-99 1BWG 0 JRNL AUTH J.L.ASENSIO,T.BROWN,A.N.LANE JRNL TITL SOLUTION CONFORMATION OF A PARALLEL DNA TRIPLE HELIX WITH 5' JRNL TITL 2 AND 3' TRIPLEX-DUPLEX JUNCTIONS. JRNL REF STRUCTURE FOLD.DES. V. 7 1 1999 JRNL REFN ISSN 0969-2126 JRNL PMID 10368268 JRNL DOI 10.1016/S0969-2126(99)80004-5 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.P.BARTLEY,T.BROWN,A.N.LANE REMARK 1 TITL SOLUTION CONFORMATION OF AN INTRAMOLECULAR DNA TRIPLEX REMARK 1 TITL 2 CONTAINING A NONNUCLEOTIDE LINKER: COMPARISON WITH THE DNA REMARK 1 TITL 3 DUPLEX REMARK 1 REF BIOCHEMISTRY V. 36 14502 1997 REMARK 1 REFN ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER REMARK 3 AUTHORS : BIOSYM REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: RESTRAINED MD REMARK 4 REMARK 4 1BWG COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000172122. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 313 REMARK 210 PH : 5 REMARK 210 IONIC STRENGTH : 0.1 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY DQF-COSY; ROESY; 13C-HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DISCOVER REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 30 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THE STRUCTURES WERE DETERMINED FROM NOE AND J-COUPLING REMARK 210 DATA ON TWO INTRAMOLECULAR DNA TRIPLE HELICES CONTAINING REMARK 210 IDENTICAL CORE SEGMENTS. THE RESTRAINTS WERE GENERATED FOR THE REMARK 210 SUPERMOLECULE CONTAINING THE CORE TRIPLEX REGION AND THE 5' AND REMARK 210 3' DUPLEX EXTEN SIONS. 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: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C 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 LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 1 DC C 3 N3 DC C 3 C4 0.045 REMARK 500 1 DC C 5 N3 DC C 5 C4 0.043 REMARK 500 2 DC C 1 N3 DC C 1 C4 0.042 REMARK 500 2 DC C 3 N3 DC C 3 C4 0.044 REMARK 500 2 DC C 5 N3 DC C 5 C4 0.043 REMARK 500 3 DC C 1 N3 DC C 1 C4 0.042 REMARK 500 3 DC C 3 N3 DC C 3 C4 0.043 REMARK 500 3 DC C 5 N3 DC C 5 C4 0.043 REMARK 500 4 DC C 1 N3 DC C 1 C4 0.043 REMARK 500 4 DC C 3 N3 DC C 3 C4 0.043 REMARK 500 4 DC C 5 N3 DC C 5 C4 0.043 REMARK 500 5 DC C 3 N3 DC C 3 C4 0.045 REMARK 500 5 DC C 5 N3 DC C 5 C4 0.044 REMARK 500 6 DC C 1 N3 DC C 1 C4 0.042 REMARK 500 6 DC C 3 N3 DC C 3 C4 0.044 REMARK 500 6 DC C 5 N3 DC C 5 C4 0.044 REMARK 500 7 DC C 3 N3 DC C 3 C4 0.045 REMARK 500 7 DC C 5 N3 DC C 5 C4 0.042 REMARK 500 8 DC C 1 N3 DC C 1 C4 0.042 REMARK 500 8 DC C 3 N3 DC C 3 C4 0.044 REMARK 500 8 DC C 5 N3 DC C 5 C4 0.043 REMARK 500 9 DC C 3 N3 DC C 3 C4 0.045 REMARK 500 9 DC C 5 N3 DC C 5 C4 0.042 REMARK 500 10 DC C 3 N3 DC C 3 C4 0.045 REMARK 500 10 DC C 5 N3 DC C 5 C4 0.042 REMARK 500 REMARK 500 REMARK: NULL 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 DG A 1 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES REMARK 500 1 DA A 2 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 1 DT A 4 C4 - C5 - C6 ANGL. DEV. = 3.8 DEGREES REMARK 500 1 DG A 7 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES REMARK 500 1 DG A 9 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES REMARK 500 1 DA A 10 O4' - C1' - N9 ANGL. DEV. = 5.3 DEGREES REMARK 500 1 DC A 11 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES REMARK 500 1 DT A 13 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES REMARK 500 1 DA A 14 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES REMARK 500 1 DT B 1 O4' - C1' - N1 ANGL. DEV. = 8.1 DEGREES REMARK 500 1 DC B 3 O4' - C1' - N1 ANGL. DEV. = 3.9 DEGREES REMARK 500 1 DG B 4 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 1 DC B 6 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 1 DT B 7 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES REMARK 500 1 DC B 8 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES REMARK 500 1 DG B 12 O4' - C1' - N9 ANGL. DEV. = 6.4 DEGREES REMARK 500 1 DC B 14 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES REMARK 500 1 DC C 1 O4' - C1' - N1 ANGL. DEV. = 8.9 DEGREES REMARK 500 1 DT C 2 C6 - C5 - C7 ANGL. DEV. = -6.2 DEGREES REMARK 500 1 DC C 3 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES REMARK 500 1 DT C 4 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES REMARK 500 1 DC C 5 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES REMARK 500 1 DT C 6 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES REMARK 500 2 DA A 2 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 2 DG A 7 O4' - C1' - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 2 DG A 9 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 2 DA A 10 O4' - C1' - N9 ANGL. DEV. = 5.4 DEGREES REMARK 500 2 DC A 11 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 2 DT A 13 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES REMARK 500 2 DA A 14 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 2 DT B 1 O4' - C1' - N1 ANGL. DEV. = 8.1 DEGREES REMARK 500 2 DC B 3 O4' - C1' - N1 ANGL. DEV. = 4.1 DEGREES REMARK 500 2 DG B 4 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 DC B 6 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES REMARK 500 2 DT B 7 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 2 DT B 9 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES REMARK 500 2 DG B 12 O4' - C1' - N9 ANGL. DEV. = 5.9 DEGREES REMARK 500 2 DC B 14 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 2 DC C 1 O4' - C1' - N1 ANGL. DEV. = 8.6 DEGREES REMARK 500 2 DT C 2 C6 - C5 - C7 ANGL. DEV. = -5.6 DEGREES REMARK 500 2 DC C 3 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 2 DT C 4 C6 - C5 - C7 ANGL. DEV. = -4.1 DEGREES REMARK 500 2 DC C 5 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES REMARK 500 2 DT C 6 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES REMARK 500 3 DA A 2 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 3 DT A 4 C4 - C5 - C6 ANGL. DEV. = 3.7 DEGREES REMARK 500 3 DG A 7 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 3 DA A 8 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 3 DG A 9 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 3 DA A 10 O4' - C1' - N9 ANGL. DEV. = 5.4 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 222 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BCB RELATED DB: PDB REMARK 900 ENSEMBLE OF 10 STRUCTURES REMARK 900 RELATED ID: 1BCE RELATED DB: PDB REMARK 900 ENSEMBLE OF 10 STRUCTURES DBREF 1BWG A 1 14 PDB 1BWG 1BWG 1 14 DBREF 1BWG B 1 14 PDB 1BWG 1BWG 1 14 DBREF 1BWG C 1 6 PDB 1BWG 1BWG 1 6 SEQRES 1 A 14 DG DA DC DT DG DA DG DA DG DA DC DG DT SEQRES 2 A 14 DA SEQRES 1 B 14 DT DA DC DG DT DC DT DC DT DC DA DG DT SEQRES 2 B 14 DC SEQRES 1 C 6 DC DT DC DT DC DT 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 - 16 20 Bytes