Header list of 1osr.pdb file
Complete list - 23 20 Bytes
HEADER DNA 20-MAR-03 1OSR
TITLE STRUCTURAL STUDY OF DNA DUPLEX CONTAINAING A N-(2-DEOXY-BETA-ERYTHO-
TITLE 2 PENTOFURANOSYL) FORMAMIDE FRAMESHIFT BY NMR AND RESTRAINED MOLECULAR
TITLE 3 DYNAMICS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*AP*GP*GP*AP*CP*CP*AP*CP*G)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: 5'-D(*CP*GP*TP*GP*GP*(2DF)P*TP*CP*CP*T)-3';
COMPND 7 CHAIN: B;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS MODIFIED BASE, MUTAGENESIS, DEOXYRIBONUCLEIC ACID, DNA
EXPDTA SOLUTION NMR
NUMMDL 2
AUTHOR C.MAUFRAIS,G.V.FAZAKERLEY,J.CADET,Y.BOULARD
REVDAT 4 23-FEB-22 1OSR 1 REMARK LINK
REVDAT 3 24-FEB-09 1OSR 1 VERSN
REVDAT 2 13-JAN-04 1OSR 1 JRNL
REVDAT 1 14-OCT-03 1OSR 0
JRNL AUTH C.MAUFRAIS,G.V.FAZAKERLEY,J.CADET,Y.BOULARD
JRNL TITL STRUCTURAL STUDY OF DNA DUPLEX CONTAINING AN
JRNL TITL 2 N-(2-DEOXY-BETA-D-ERYTHRO-PENTOFURANOSYL) FORMAMIDE
JRNL TITL 3 FRAMESHIFT BY NMR AND RESTRAINED MOLECULAR DYNAMICS.
JRNL REF NUCLEIC ACIDS RES. V. 31 5930 2003
JRNL REFN ISSN 0305-1048
JRNL PMID 14530441
JRNL DOI 10.1093/NAR/GKG803
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER, MORCAD, MOLMOL 2.6
REMARK 3 AUTHORS : KOLLMAN (AMBER), LEBRET (MORCAD), KORADI, WUTHRICH
REMARK 3 (MOLMOL)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1OSR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-MAR-03.
REMARK 100 THE DEPOSITION ID IS D_1000018631.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 290; 278
REMARK 210 PH : 6.5; 5.5
REMARK 210 IONIC STRENGTH : 10 MM PHOSPHATE BUFFER, 150 MM
REMARK 210 NACL, 0.2 MM EDTA; 10 MM
REMARK 210 PHOSPHATE BUFFER, 150 MM NACL,
REMARK 210 0.2 MM EDTA
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 2 MM DNA, 10 MM PHOSPHATE
REMARK 210 BUFFER, 50 MM NACL, 0.2 MM EDTA;
REMARK 210 2 MM DNA, 10 MM PHOSPHATE BUFFER,
REMARK 210 50 MM NACL, 0.2 MM EDTA
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; DQFCOSY; TOCSY;
REMARK 210 HSQC 1H-31P
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.5
REMARK 210 METHOD USED : MOLECULAR MODELING; SIMULATED
REMARK 210 ANNEALING; RESTRAINED MOLECULAR
REMARK 210 DYNAMICS SIMULATIONS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 2
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 2
REMARK 210
REMARK 210 REMARK:
REMARK 210 THE STRUCTURES WERE DETERMINED USING PROTON NMR FOLLOWED BY
REMARK 210 DISTANCE
REMARK 210 RESTRAINED MOLECULAR DYNAMICS SIMULATIONS. TWO REPRESENTATIVE
REMARK 210 STRUCTURES OF THE TWO ISOMER CIS AND TRANS FOR THE FORMAMIDE
REMARK 210 RESIDUE
REMARK 210 ARE PRESENTED.
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. = 3.1 DEGREES
REMARK 500 1 DG A 2 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DA A 4 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DC A 6 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DC B 10 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 1 DT B 12 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 1 DT B 12 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES
REMARK 500 1 DT B 16 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DC B 18 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DT B 19 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DA A 1 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 2 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DA A 4 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DC A 6 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DC B 10 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 2 DT B 12 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DT B 16 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DC B 18 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DT B 19 O4' - C1' - N1 ANGL. DEV. = 2.9 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 1 DA A 1 0.06 SIDE CHAIN
REMARK 500 1 DG A 9 0.06 SIDE CHAIN
REMARK 500 1 DC B 18 0.06 SIDE CHAIN
REMARK 500 2 DA A 1 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1OSR A 1 9 PDB 1OSR 1OSR 1 9
DBREF 1OSR B 10 19 PDB 1OSR 1OSR 10 19
SEQRES 1 A 9 DA DG DG DA DC DC DA DC DG
SEQRES 1 B 10 DC DG DT DG DG 2DF DT DC DC DT
HET 2DF B 15 23
HETNAM 2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE)
HETNAM 2 2DF FORMAMIDE
FORMUL 2 2DF C6 H12 N O7 P
LINK O3' DG B 14 P 2DF B 15 1555 1555 1.62
LINK O3' 2DF B 15 P DT B 16 1555 1555 1.61
CRYST1 P 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 - 23 20 Bytes