Header list of 1ac3.pdb file
Complete list - 22 20 Bytes
HEADER DNA-RNA HYBRID 11-FEB-97 1AC3
TITLE SOLUTION STRUCTURE OF AN RNA-DNA HYBRID DUPLEX CONTAINING A 3'-
TITLE 2 THIOFORMACETAL LINKER AND AN RNA A-TRACT, NMR, 8 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ANTISENSE HYBRID DUPLEX;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: T6-3'-THIOFORMACETAL IN THE DNA STRAND;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: DNA (5'-D(*(TCP)P*TP*GP*CP*GP*C)-3');
COMPND 8 CHAIN: B;
COMPND 9 ENGINEERED: YES;
COMPND 10 OTHER_DETAILS: T6-3'-THIOFORMACETAL IN THE DNA STRAND
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS RNA, DNA, ANTISENSE OLIGONUCLEOTIDES, THIOFORMACETAL BACKBONE
KEYWDS 2 MODIFICATION, HYBRID DUPLEX, DNA-RNA HYBRID COMPLEX, DNA-RNA HYBRID
EXPDTA SOLUTION NMR
NUMMDL 8
AUTHOR C.W.CROSS,J.S.RICE,X.GAO
REVDAT 4 22-JUL-20 1AC3 1 REMARK SEQRES
REVDAT 3 31-JUL-19 1AC3 1 KEYWDS REMARK LINK
REVDAT 2 24-FEB-09 1AC3 1 VERSN
REVDAT 1 16-JUN-97 1AC3 0
JRNL AUTH C.W.CROSS,J.S.RICE,X.GAO
JRNL TITL SOLUTION STRUCTURE OF AN RNA X DNA HYBRID DUPLEX CONTAINING
JRNL TITL 2 A 3'-THIOFORMACETAL LINKER AND AN RNA A-TRACT.
JRNL REF BIOCHEMISTRY V. 36 4096 1997
JRNL REFN ISSN 0006-2960
JRNL PMID 9100003
JRNL DOI 10.1021/BI962382K
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 1. GENERATE DISTANCE RESTRAINTS USING
REMARK 3 MARDIGRAS PROGRAM FROM T. JAMES' LAB. 2. MODEL BUILDING T. JAMES'
REMARK 3 LAB.USING QUANTA. 3. RANDOMIZE STRUCTURES BY DYNAMICS
REMARK 3 SIMULATIONS. 4. ITERATIVE CALCULATIONS. 5. FINAL RELAXATION
REMARK 3 MATRIX REFINEMENT.
REMARK 4
REMARK 4 1AC3 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_1000170640.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298; 288
REMARK 210 PH : 7.0; 7.0
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : NULL; NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX-II
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS SIMULATIONS AND
REMARK 210 RELAXATION MATRIX REFINEMENT
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 10
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 8
REMARK 210 CONFORMERS, SELECTION CRITERIA : IDEAL GEOMETRY, NOE VIOLATIONS,
REMARK 210 COORDINATE RMSD
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: IONIC_STRENGTH: 0.1 M NACL, 10 MM PO4 PRESSURE: 1 SOLVENT
REMARK 210 SYSTEM: AQUEOUS THE STRUCTURE WAS DETERMINED USING PROTON-PROTON
REMARK 210 AND PROTON-PHOSPHOROUS 1D AND 2D NMR SPECTROSCOPY.
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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 5.3 DEGREES
REMARK 500 1 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DC A 3 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG A 4 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 1 DT A 5 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 1 DG A 9 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DC A 10 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DC A 12 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 C B 14 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.9 DEGREES
REMARK 500 1 A B 19 O4' - C1' - N9 ANGL. DEV. = 5.1 DEGREES
REMARK 500 1 C B 21 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 C B 23 O4' - C1' - N1 ANGL. DEV. = 6.0 DEGREES
REMARK 500 2 DC A 1 O4' - C1' - N1 ANGL. DEV. = 5.1 DEGREES
REMARK 500 2 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DC A 3 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 DG A 4 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DT A 5 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 2 DG A 9 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DC A 10 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 2 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 2 DC A 12 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 C B 14 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 2 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 2 A B 19 O4' - C1' - N9 ANGL. DEV. = 5.1 DEGREES
REMARK 500 2 C B 21 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 2 C B 23 O4' - C1' - N1 ANGL. DEV. = 5.9 DEGREES
REMARK 500 3 DC A 1 O4' - C1' - N1 ANGL. DEV. = 5.4 DEGREES
REMARK 500 3 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 3 DC A 3 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 3 DG A 4 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 3 DT A 5 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 3 DG A 9 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 3 DC A 10 O4' - C1' - N1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 3 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 3 DC A 12 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 3 C B 14 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 3 C B 16 O4' - C1' - N1 ANGL. DEV. = 5.5 DEGREES
REMARK 500 3 A B 19 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 3 C B 21 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 3 C B 23 O4' - C1' - N1 ANGL. DEV. = 6.0 DEGREES
REMARK 500 4 DC A 1 O4' - C1' - N1 ANGL. DEV. = 5.4 DEGREES
REMARK 500 4 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 4 DC A 3 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 4 DG A 4 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 4 DT A 5 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES
REMARK 500 4 DG A 9 O4' - C1' - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 4 DC A 10 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 4 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 113 ANGLE DEVIATIONS.
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 2 G B 15 0.07 SIDE CHAIN
REMARK 500 3 C B 21 0.06 SIDE CHAIN
REMARK 500 6 C B 21 0.07 SIDE CHAIN
REMARK 500 7 C B 21 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1AC3 A 1 12 PDB 1AC3 1AC3 1 12
DBREF 1AC3 B 13 24 PDB 1AC3 1AC3 13 24
SEQRES 1 A 12 DC DG DC DG DT TSP TCP DT DG DC DG DC
SEQRES 1 B 12 G C G C A A A A C G C G
MODRES 1AC3 TSP A 6 T 3'-THIO-THYMIDINE-5'-PHOSPHATE
MODRES 1AC3 TCP A 7 DT 5'-METHYLTHYMIDINE
HET TSP A 6 32
HET TCP A 7 32
HETNAM TSP 3'-THIO-THYMIDINE-5'-PHOSPHATE
HETNAM TCP 5'-METHYLTHYMIDINE
FORMUL 1 TSP C10 H15 N2 O7 P S
FORMUL 1 TCP C11 H16 N2 O5
LINK P TSP A 6 O3' DT A 5 1555 1555 1.61
LINK S3' TSP A 6 CP TCP A 7 1555 1555 1.81
LINK O3' TCP A 7 P DT A 8 1555 1555 1.61
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 - 22 20 Bytes