Header list of 1n96.pdb file
Complete list - 23 20 Bytes
HEADER DNA 22-NOV-02 1N96
TITLE DIMERIC SOLUTION STRUCTURE OF THE CYCLIC OCTAMER CD(CGCTCATT)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CYCLIC OLIGONUCLEOTIDE D(CGCTCATT);
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS QUADRUPLEX, FOUR-STRANDED DNA, UNUSUAL DNA, BI-LOOP, DNA
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR N.ESCAJA,J.L.GELPI,M.OROZCO,M.RICO,E.PEDROSO,C.GONZALEZ
REVDAT 3 23-FEB-22 1N96 1 REMARK LINK
REVDAT 2 24-FEB-09 1N96 1 VERSN
REVDAT 1 13-MAY-03 1N96 0
JRNL AUTH N.ESCAJA,J.L.GELPI,M.OROZCO,M.RICO,E.PEDROSO,C.GONZALEZ
JRNL TITL FOUR-STRANDED DNA STRUCTURE STABILIZED BY A NOVEL G:C:A:T
JRNL TITL 2 TETRAD.
JRNL REF J.AM.CHEM.SOC. V. 125 5654 2003
JRNL REFN ISSN 0002-7863
JRNL PMID 12733903
JRNL DOI 10.1021/JA0344157
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH N.ESCAJA,E.PEDROSO,M.RICO,C.GONZALEZ
REMARK 1 TITL DIMERIC SOLUTION STRUCTURE OF TWO CYCLIC OCTAMERS: FOUR
REMARK 1 TITL 2 STRANDED DNA STRUCTURES STABILIZED BY A:T:A:T AND C:G:C:G
REMARK 1 TITL 3 TETRADS
REMARK 1 REF J.AM.CHEM.SOC. V. 122 12732 2000
REMARK 1 REFN ISSN 0002-7863
REMARK 1 DOI 10.1021/JA002778Q
REMARK 1 REFERENCE 2
REMARK 1 AUTH C.GONZALEZ,N.ESCAJA,M.RICO,E.PEDROSO
REMARK 1 TITL NMR STRUCTURE OF TWO CYCLIC OLIGONUCLEOTIDES. A MONOMER
REMARK 1 TITL 2 DIMER EQUILIBRIUM BETWEEN DUMBELLL AND QUADRUPLEX STRUCTURES
REMARK 1 REF J.AM.CHEM.SOC. V. 120 2176 1998
REMARK 1 REFN ISSN 0002-7863
REMARK 1 DOI 10.1021/JA973691G
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : MARDIGRAS, AMBER 5.1
REMARK 3 AUTHORS : T.L. JAMES (MARDIGRAS), D. PEARLMAN (AMBER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: SEE REFERENCES
REMARK 4
REMARK 4 1N96 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-JAN-02.
REMARK 100 THE DEPOSITION ID IS D_1000017674.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 278
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 5MM D, PHOSPHATE
REMARK 210 BUFFER, 100 MM NACL; 5MM D<
REMARK 210 PCGCTCATT>, PHOSPHATE BUFFER,
REMARK 210 100 MM NACL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA 1.5
REMARK 210 METHOD USED : RELAXATION MATRIX CALCULATIONS
REMARK 210 RESTRAINED MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 10
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
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: 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 DG A 2 C5' - C4' - O4' ANGL. DEV. = 7.9 DEGREES
REMARK 500 1 DT A 4 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DT A 4 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DC A 5 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 DT A 7 C4 - C5 - C7 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DT A 7 C6 - C5 - C7 ANGL. DEV. = -5.4 DEGREES
REMARK 500 1 DT A 8 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DG B 2 O4' - C1' - N9 ANGL. DEV. = -4.7 DEGREES
REMARK 500 1 DT B 4 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 1 DT B 4 C6 - C5 - C7 ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DC B 5 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DT B 7 C4 - C5 - C7 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DT B 7 C6 - C5 - C7 ANGL. DEV. = -5.7 DEGREES
REMARK 500 1 DT B 8 O4' - C1' - N1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 2 DG A 2 O4' - C1' - N9 ANGL. DEV. = -5.9 DEGREES
REMARK 500 2 DT A 4 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DT A 4 C6 - C5 - C7 ANGL. DEV. = -4.6 DEGREES
REMARK 500 2 DT A 7 C4 - C5 - C7 ANGL. DEV. = 4.1 DEGREES
REMARK 500 2 DT A 7 C6 - C5 - C7 ANGL. DEV. = -5.5 DEGREES
REMARK 500 2 DT A 8 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DG B 2 O4' - C1' - N9 ANGL. DEV. = -5.6 DEGREES
REMARK 500 2 DT B 4 O4' - C1' - N1 ANGL. DEV. = 5.7 DEGREES
REMARK 500 2 DT B 4 C6 - C5 - C7 ANGL. DEV. = -4.9 DEGREES
REMARK 500 2 DC B 5 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 2 DA B 6 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 2 DT B 7 C4 - C5 - C7 ANGL. DEV. = 3.9 DEGREES
REMARK 500 2 DT B 7 C6 - C5 - C7 ANGL. DEV. = -5.8 DEGREES
REMARK 500 2 DT B 8 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 3 DG A 2 O4' - C1' - N9 ANGL. DEV. = -4.9 DEGREES
REMARK 500 3 DT A 4 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 3 DT A 4 C6 - C5 - C7 ANGL. DEV. = -4.2 DEGREES
REMARK 500 3 DC A 5 N3 - C2 - O2 ANGL. DEV. = -5.1 DEGREES
REMARK 500 3 DT A 7 C6 - C5 - C7 ANGL. DEV. = -5.2 DEGREES
REMARK 500 3 DT A 8 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 3 DG B 2 C5' - C4' - O4' ANGL. DEV. = 7.2 DEGREES
REMARK 500 3 DG B 2 O4' - C1' - N9 ANGL. DEV. = -5.1 DEGREES
REMARK 500 3 DT B 4 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 3 DT B 4 C6 - C5 - C7 ANGL. DEV. = -4.7 DEGREES
REMARK 500 3 DC B 5 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 3 DA B 6 C5 - C6 - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 3 DT B 7 C6 - C5 - C7 ANGL. DEV. = -4.8 DEGREES
REMARK 500 3 DT B 8 O4' - C1' - N1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 4 DC A 1 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 4 DG A 2 O4' - C1' - N9 ANGL. DEV. = -5.0 DEGREES
REMARK 500 4 DT A 4 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 4 DC A 5 O4' - C1' - N1 ANGL. DEV. = 4.9 DEGREES
REMARK 500 4 DA A 6 C4 - C5 - C6 ANGL. DEV. = -3.1 DEGREES
REMARK 500 4 DA A 6 N1 - C6 - N6 ANGL. DEV. = -3.8 DEGREES
REMARK 500 4 DT A 7 C6 - C5 - C7 ANGL. DEV. = -5.2 DEGREES
REMARK 500 4 DT A 8 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 148 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 DC A 1 0.08 SIDE CHAIN
REMARK 500 1 DT A 4 0.12 SIDE CHAIN
REMARK 500 1 DC A 5 0.12 SIDE CHAIN
REMARK 500 1 DA A 6 0.11 SIDE CHAIN
REMARK 500 1 DT B 4 0.11 SIDE CHAIN
REMARK 500 1 DA B 6 0.08 SIDE CHAIN
REMARK 500 1 DT B 8 0.08 SIDE CHAIN
REMARK 500 2 DT A 8 0.06 SIDE CHAIN
REMARK 500 2 DT B 8 0.09 SIDE CHAIN
REMARK 500 3 DA A 6 0.07 SIDE CHAIN
REMARK 500 3 DT A 8 0.08 SIDE CHAIN
REMARK 500 3 DT B 4 0.09 SIDE CHAIN
REMARK 500 3 DA B 6 0.06 SIDE CHAIN
REMARK 500 4 DT A 4 0.07 SIDE CHAIN
REMARK 500 4 DC A 5 0.10 SIDE CHAIN
REMARK 500 4 DA A 6 0.09 SIDE CHAIN
REMARK 500 4 DC B 5 0.10 SIDE CHAIN
REMARK 500 5 DT B 4 0.07 SIDE CHAIN
REMARK 500 6 DC A 5 0.07 SIDE CHAIN
REMARK 500 6 DC B 5 0.12 SIDE CHAIN
REMARK 500 6 DT B 8 0.06 SIDE CHAIN
REMARK 500 7 DC A 5 0.08 SIDE CHAIN
REMARK 500 7 DT A 8 0.07 SIDE CHAIN
REMARK 500 7 DT B 8 0.09 SIDE CHAIN
REMARK 500 8 DA A 6 0.07 SIDE CHAIN
REMARK 500 8 DT A 8 0.08 SIDE CHAIN
REMARK 500 8 DT B 7 0.08 SIDE CHAIN
REMARK 500 9 DT A 8 0.06 SIDE CHAIN
REMARK 500 10 DT A 4 0.09 SIDE CHAIN
REMARK 500 10 DT A 8 0.08 SIDE CHAIN
REMARK 500 10 DT B 4 0.09 SIDE CHAIN
REMARK 500 10 DT B 8 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1EU2 RELATED DB: PDB
REMARK 900 RELATED ID: 1EU6 RELATED DB: PDB
DBREF 1N96 A 1 8 PDB 1N96 1N96 1 8
DBREF 1N96 B 1 8 PDB 1N96 1N96 1 8
SEQRES 1 A 8 DC DG DC DT DC DA DT DT
SEQRES 1 B 8 DC DG DC DT DC DA DT DT
LINK P DC A 1 O3' DT A 8 1555 1555 1.61
LINK P DC B 1 O3' DT B 8 1555 1555 1.60
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