Header list of 1at4.pdb file
Complete list - 23 20 Bytes
HEADER DNA 18-AUG-97 1AT4
TITLE INTRAMOLECULAR DNA TRIPLEX CONTAINING A NON-NUCLEOTIDE LINKER (GAGAGA-
TITLE 2 X-TCTCCT-X-CTCTCT), NMR, 7 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-
COMPND 3 D(*GP*AP*GP*AP*GP*AP*DOP*TP*CP*TP*CP*TP*CP*DOP*CP*TP*CP*TP*CP*T)-3');
COMPND 4 CHAIN: A;
COMPND 5 ENGINEERED: YES;
COMPND 6 OTHER_DETAILS: DI-(OCTYLPHOSPHATE) LINKER BETWEEN STRANDS 1 AND 2 AND
COMPND 7 BETWEEN STRANDS 2 AND 3.
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DNA, INTRAMOLECULAR TRIPLEX, DEOXYRIBONUCLEIC ACID
EXPDTA SOLUTION NMR
NUMMDL 7
AUTHOR J.P.BARTLEY
REVDAT 3 23-MAR-22 1AT4 1 REMARK
REVDAT 2 24-FEB-09 1AT4 1 VERSN
REVDAT 1 18-FEB-98 1AT4 0
JRNL AUTH J.P.BARTLEY,T.BROWN,A.N.LANE
JRNL TITL SOLUTION CONFORMATION OF AN INTRAMOLECULAR DNA TRIPLEX
JRNL TITL 2 CONTAINING A NONNUCLEOTIDE LINKER: COMPARISON WITH THE DNA
JRNL TITL 3 DUPLEX.
JRNL REF BIOCHEMISTRY V. 36 14502 1997
JRNL REFN ISSN 0006-2960
JRNL PMID 9398169
JRNL DOI 10.1021/BI970710Q
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER
REMARK 3 AUTHORS : MSI
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: RESTRAINED MOLECULAR DYNAMICS USING
REMARK 3 AMBER FORCEFIELD UNTIL RESIDUAL RESTRAINT ENERGY WAS LESS THAN 1
REMARK 3 KCAL MOL-1. THE BEST 12 STRUCTURES HAD PAIRWISE RMSD OF 0.51 A.
REMARK 3 INSIGHT ALSO WAS USED.
REMARK 4
REMARK 4 1AT4 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_1000171224.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 5.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR
REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 7
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 7
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: 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: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
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 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME;
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 470 MODELS 1-7
REMARK 470 RES CSSEQI ATOMS
REMARK 470 DT A 8 P OP1 OP2
REMARK 470 DC A 15 P OP1 OP2
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 A 17 N3 DC A 17 C4 0.048
REMARK 500 2 DC A 17 N3 DC A 17 C4 0.046
REMARK 500 3 DC A 17 N3 DC A 17 C4 0.047
REMARK 500 4 DC A 17 N3 DC A 17 C4 0.048
REMARK 500 5 DC A 17 N3 DC A 17 C4 0.047
REMARK 500 6 DC A 17 N3 DC A 17 C4 0.047
REMARK 500 7 DC A 17 N3 DC A 17 C4 0.047
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. = 2.4 DEGREES
REMARK 500 1 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DA A 4 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DG A 5 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DA A 6 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 1 DT A 8 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DC A 9 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DC A 11 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DC A 13 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DC A 15 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 1 DT A 16 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 1 DC A 17 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DC A 17 C6 - N1 - C2 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DC A 17 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DC A 17 N1 - C2 - O2 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DC A 19 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DG A 1 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 2 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 2 DA A 4 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DG A 5 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DA A 6 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES
REMARK 500 2 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DC A 11 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 DC A 13 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DC A 15 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 2 DT A 16 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 2 DC A 17 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 2 DC A 17 C6 - N1 - C2 ANGL. DEV. = 3.1 DEGREES
REMARK 500 2 DC A 17 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 DC A 17 N1 - C2 - O2 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 DC A 19 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 3 DG A 1 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 3 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 3 DG A 5 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 3 DA A 6 O4' - C1' - N9 ANGL. DEV. = 4.1 DEGREES
REMARK 500 3 DT A 8 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 3 DC A 11 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 3 DT A 12 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 3 DC A 13 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 3 DC A 15 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 3 DC A 15 C3' - O3' - P ANGL. DEV. = -7.8 DEGREES
REMARK 500 3 DT A 16 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 3 DC A 17 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 3 DC A 17 C6 - N1 - C2 ANGL. DEV. = 3.2 DEGREES
REMARK 500 3 DC A 17 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 3 DC A 17 N1 - C2 - O2 ANGL. DEV. = 4.5 DEGREES
REMARK 500 3 DC A 19 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 4 DG A 1 O4' - C1' - N9 ANGL. DEV. = 4.1 DEGREES
REMARK 500 4 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 4 DA A 4 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 109 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 1 DA A 2 0.07 SIDE CHAIN
REMARK 500 2 DA A 2 0.06 SIDE CHAIN
REMARK 500 3 DA A 2 0.08 SIDE CHAIN
REMARK 500 3 DC A 15 0.09 SIDE CHAIN
REMARK 500 4 DG A 1 0.07 SIDE CHAIN
REMARK 500 4 DA A 2 0.07 SIDE CHAIN
REMARK 500 5 DA A 2 0.08 SIDE CHAIN
REMARK 500 6 DA A 2 0.07 SIDE CHAIN
REMARK 500 7 DA A 2 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1AO9 RELATED DB: PDB
REMARK 900 ENSEMBLE OF 12 STRUCTURES
DBREF 1AT4 A 1 20 PDB 1AT4 1AT4 1 20
SEQRES 1 A 18 DG DA DG DA DG DA DT DC DT DC DT DC DC
SEQRES 2 A 18 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 - 23 20 Bytes