Header list of 1bcb.pdb file
Complete list - 16 20 Bytes
HEADER DNA 29-APR-98 1BCB
TITLE INTRAMOLECULAR TRIPLEX, NMR, 10 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*AP*GP*AP*AP*GP*A)-3');
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: NON-NUCLEOTIDE LINKERS BETWEEN RESIDUES 6 AND 7 AND
COMPND 6 BETWEEN 12 AND 13;
COMPND 7 MOL_ID: 2;
COMPND 8 MOLECULE: DNA (5'-D(*TP*CP*TP*TP*CP*T)-3');
COMPND 9 CHAIN: B, C;
COMPND 10 ENGINEERED: YES;
COMPND 11 OTHER_DETAILS: NON-NUCLEOTIDE LINKERS BETWEEN RESIDUES 6 AND 7 AND
COMPND 12 BETWEEN 12 AND 13
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: CHEMICAL SYNTHESIS;
SOURCE 4 MOL_ID: 2;
SOURCE 5 SYNTHETIC: YES;
SOURCE 6 OTHER_DETAILS: CHEMICAL SYNTHESIS
KEYWDS DEOXYRIBONUCLEIC ACID, DNA TRIPLEX, DNA
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR J.L.ASENSIO,T.BROWN,A.N.LANE
REVDAT 3 16-FEB-22 1BCB 1 REMARK
REVDAT 2 24-FEB-09 1BCB 1 VERSN
REVDAT 1 12-AUG-98 1BCB 0
JRNL AUTH J.L.ASENSIO,T.BROWN,A.N.LANE
JRNL TITL COMPARISON OF THE SOLUTION STRUCTURES OF INTRAMOLECULAR DNA
JRNL TITL 2 TRIPLE HELICES CONTAINING ADJACENT AND NON-ADJACENT CG.C+
JRNL TITL 3 TRIPLETS.
JRNL REF NUCLEIC ACIDS RES. V. 26 3677 1998
JRNL REFN ISSN 0305-1048
JRNL PMID 9685482
JRNL DOI 10.1093/NAR/26.16.3677
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DISCOVER
REMARK 3 AUTHORS : MSI
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: RESTRAINED MD/SIMULATED ANNEALING
REMARK 3 PROTOCOL
REMARK 4
REMARK 4 1BCB 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_1000171583.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 5
REMARK 210 IONIC STRENGTH : 0.1M
REMARK 210 PRESSURE : 1 ATMOSPHERE
REMARK 210 SAMPLE CONTENTS : H2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY; 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 : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : ENERGY, NMR R FACTORS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURES WERE BASED ON ANALYSIS OF SCALAR COUPLING
REMARK 210 CONSTANTS AND DISTANCES DERIVED FROM TIME-DEPENDENT NOES USING
REMARK 210 RESTRAINED MOLECULAR DYNAMICS.
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 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 2 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DA A 3 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DA A 4 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 1 DA A 6 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DT B 9 O4' - C1' - N1 ANGL. DEV. = 4.9 DEGREES
REMARK 500 1 DC B 11 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DT B 12 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 1 DT C 13 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 1 DT C 15 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DT C 16 C6 - C5 - C7 ANGL. DEV. = -4.2 DEGREES
REMARK 500 1 DC C 17 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DT C 18 O4' - C1' - N1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 2 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 DA A 3 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 2 DA A 4 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 2 DA A 6 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 DT B 9 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 2 DT B 9 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 2 DC B 11 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 2 DT B 12 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 2 DT C 13 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DT C 15 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 2 DC C 17 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DC C 17 C5 - C6 - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 DT C 18 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 3 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 3 DA A 4 O4' - C1' - N9 ANGL. DEV. = 5.8 DEGREES
REMARK 500 3 DA A 6 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 3 DT B 7 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 3 DT B 9 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 3 DC B 11 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 3 DT B 12 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 3 DT C 13 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 3 DT C 15 O4' - C1' - N1 ANGL. DEV. = 5.3 DEGREES
REMARK 500 3 DT C 16 C6 - C5 - C7 ANGL. DEV. = -4.2 DEGREES
REMARK 500 3 DC C 17 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 3 DC C 17 C5 - C6 - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 3 DT C 18 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 4 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 4 DA A 3 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 4 DA A 4 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 4 DG A 5 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 4 DA A 6 O4' - C1' - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 4 DT B 7 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES
REMARK 500 4 DT B 9 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 4 DT B 9 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES
REMARK 500 4 DT B 10 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 4 DC B 11 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 4 DT B 12 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 4 DT C 13 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 136 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1BCE RELATED DB: PDB
REMARK 900 ENSEMBLE OF 10 STRUCTURES
REMARK 900 RELATED ID: 1BWG RELATED DB: PDB
REMARK 900 ENSEMBLE OF 10 STRUCTURES
DBREF 1BCB A 1 6 PDB 1BCB 1BCB 1 6
DBREF 1BCB B 7 12 PDB 1BCB 1BCB 7 12
DBREF 1BCB C 13 18 PDB 1BCB 1BCB 13 18
SEQRES 1 A 6 DA DG DA DA DG DA
SEQRES 1 B 6 DT DC DT DT DC DT
SEQRES 1 C 6 DT DC DT 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