Header list of 1bw7.pdb file
Complete list - 25 201 Bytes
HEADER DNA 30-SEP-98 1BW7
TITLE SOLUTION STRUCTURE OF A DNA DUPLEX CONTAINING A REPLICABLE
TITLE 2 DIFLUOROTOLUENE-ADENINE PAIR
CAVEAT 1BW7 THERE IS A CHIRALITY PROBLEM AROUND C1' OF RESIDUE G 12 IN
CAVEAT 2 1BW7 CHAIN B
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*CP*GP*CP*AP*TP*(DFT)P*GP*TP*TP*AP*CP*C)-3');
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: DIFLUOROTOLUENE IS A NONPOLAR ISOSTERE FOR THYMINE;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: DNA (5'-D(*GP*GP*TP*AP*AP*CP*AP*AP*TP*GP*CP*G)-3');
COMPND 8 CHAIN: B;
COMPND 9 ENGINEERED: YES;
COMPND 10 OTHER_DETAILS: DIFLUOROTOLUENE IS A NONPOLAR ISOSTERE FOR THYMINE
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS DNA, DIFLUOROTOLUENE
EXPDTA SOLUTION NMR
AUTHOR K.M.GUCKIAN,T.R.KRUGH,E.T.KOOL
REVDAT 5 28-DEC-11 1BW7 1 CAVEAT VERSN
REVDAT 4 24-FEB-09 1BW7 1 VERSN
REVDAT 3 01-APR-03 1BW7 1 JRNL
REVDAT 2 12-JAN-00 1BW7 4 HEADER COMPND REMARK JRNL
REVDAT 2 2 4 ATOM SOURCE SEQRES
REVDAT 1 07-OCT-98 1BW7 0
JRNL AUTH K.M.GUCKIAN,T.R.KRUGH,E.T.KOOL
JRNL TITL SOLUTION STRUCTURE OF A DNA DUPLEX CONTAINING A REPLICABLE
JRNL TITL 2 DIFLUOROTOLUENE-ADENINE PAIR.
JRNL REF NAT.STRUCT.BIOL. V. 5 954 1998
JRNL REFN ISSN 1072-8368
JRNL PMID 9808039
JRNL DOI 10.1038/2930
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : INSIGHT II DISCOVER
REMARK 3 AUTHORS : MSI
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE.
REMARK 4
REMARK 4 1BW7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-SEP-99.
REMARK 100 THE RCSB ID CODE IS RCSB008174.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 7.4
REMARK 210 IONIC STRENGTH : 100MM NACL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY DQF-COSY NOESYWATERGATE
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : INSIGHT II
REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
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: MEAN STRUCTURE. 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 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 DT A 5 C5 DT A 5 C7 0.043
REMARK 500 DT A 8 C5 DT A 8 C7 0.047
REMARK 500 DT A 9 C5 DT A 9 C7 0.047
REMARK 500 DT B 3 C5 DT B 3 C7 0.042
REMARK 500 DT B 9 C5 DT B 9 C7 0.044
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 DG A 2 C5 - C6 - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DC A 3 N3 - C4 - C5 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DA A 4 C4 - C5 - C6 ANGL. DEV. = -4.5 DEGREES
REMARK 500 DA A 4 C5 - C6 - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 DA A 4 N1 - C6 - N6 ANGL. DEV. = -4.9 DEGREES
REMARK 500 DT A 5 N3 - C2 - O2 ANGL. DEV. = -3.9 DEGREES
REMARK 500 DT A 5 C4 - C5 - C7 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DG A 7 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DG A 7 C5 - C6 - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DT A 8 N3 - C2 - O2 ANGL. DEV. = -3.9 DEGREES
REMARK 500 DT A 9 N3 - C2 - O2 ANGL. DEV. = -3.8 DEGREES
REMARK 500 DT A 9 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 DA A 10 C4 - C5 - C6 ANGL. DEV. = -4.3 DEGREES
REMARK 500 DA A 10 C5 - C6 - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 DA A 10 N1 - C6 - N6 ANGL. DEV. = -4.7 DEGREES
REMARK 500 DG B 1 O5' - C5' - C4' ANGL. DEV. = 21.4 DEGREES
REMARK 500 DG B 1 C5 - C6 - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DG B 2 C5 - C6 - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 DT B 3 N3 - C2 - O2 ANGL. DEV. = -4.0 DEGREES
REMARK 500 DA B 4 C4 - C5 - C6 ANGL. DEV. = -4.3 DEGREES
REMARK 500 DA B 4 C5 - C6 - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DA B 4 N1 - C6 - N6 ANGL. DEV. = -4.7 DEGREES
REMARK 500 DA B 5 C4 - C5 - C6 ANGL. DEV. = -4.1 DEGREES
REMARK 500 DA B 5 C5 - C6 - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DA B 5 N1 - C6 - N6 ANGL. DEV. = -3.8 DEGREES
REMARK 500 DA B 7 C4 - C5 - C6 ANGL. DEV. = -4.2 DEGREES
REMARK 500 DA B 7 C5 - C6 - N1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 DA B 7 N1 - C6 - N6 ANGL. DEV. = -4.7 DEGREES
REMARK 500 DA B 8 C4 - C5 - C6 ANGL. DEV. = -4.1 DEGREES
REMARK 500 DA B 8 C5 - C6 - N1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 DA B 8 N1 - C6 - N6 ANGL. DEV. = -4.3 DEGREES
REMARK 500 DT B 9 C4 - C5 - C7 ANGL. DEV. = 4.3 DEGREES
REMARK 500 DT B 9 C6 - C5 - C7 ANGL. DEV. = -4.8 DEGREES
REMARK 500 DG B 10 C5 - C6 - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DG B 12 C5 - C6 - N1 ANGL. DEV. = 3.2 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 DG A 2 0.05 SIDE CHAIN
REMARK 500 DA A 4 0.08 SIDE CHAIN
REMARK 500 DG A 7 0.09 SIDE CHAIN
REMARK 500 DC A 12 0.08 SIDE CHAIN
REMARK 500 DG B 2 0.07 SIDE CHAIN
REMARK 500 DT B 3 0.07 SIDE CHAIN
REMARK 500 DG B 10 0.07 SIDE CHAIN
REMARK 500 DC B 11 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BW7 A 1 12 PDB 1BW7 1BW7 1 12
DBREF 1BW7 B 1 12 PDB 1BW7 1BW7 1 12
SEQRES 1 A 12 DC DG DC DA DT DFT DG DT DT DA DC DC
SEQRES 1 B 12 DG DG DT DA DA DC DA DA DT DG DC DG
HET DFT A 6 32
HETNAM DFT 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-
HETNAM 2 DFT 5'MONOPHOSPHATE
FORMUL 1 DFT C12 H15 F2 O6 P
LINK O3' DT A 5 P DFT A 6 1555 1555 1.61
LINK O3' DFT A 6 P DG A 7 1555 1555 1.62
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 - 25 201 Bytes