Header list of 1bub.pdb file
Complete list - 16 202 Bytes
HEADER DNA 03-SEP-98 1BUB
TITLE DETERMINATION OF INTERNUCLEAR ANGLES OF DNA USING PARAMAGNETIC
TITLE 2 ASSISTED MAGNETIC ALIGNMENT
CAVEAT 1BUB THERE ARE CHIRALITY ERRORS CONTAINED IN RESIDUES 3, 8 & 12.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*GP*GP*TP*TP*GP*GP*TP*GP*TP*GP*GP*TP*TP*GP*G)-
COMPND 3 3');
COMPND 4 CHAIN: A;
COMPND 5 FRAGMENT: TELOMERE;
COMPND 6 SYNONYM: D15MER;
COMPND 7 ENGINEERED: YES;
COMPND 8 OTHER_DETAILS: D15MER (APTAMER DNA) BOUND TO TWO EUROPIUM IONS
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: TELOMERE DNA
KEYWDS QUDRAPLEX DNA, DUPLEX, EU BINDING DNA, TELOMERE DNA, DNA
EXPDTA SOLUTION NMR
AUTHOR V.M.MARATHIAS,R.D.BEGER,P.H.BOLTON
REVDAT 5 16-FEB-22 1BUB 1 REMARK
REVDAT 4 24-FEB-09 1BUB 1 VERSN
REVDAT 3 01-APR-03 1BUB 1 JRNL
REVDAT 2 22-DEC-99 1BUB 4 HEADER COMPND REMARK JRNL
REVDAT 2 2 4 ATOM SOURCE SEQRES
REVDAT 1 09-SEP-98 1BUB 0
JRNL AUTH R.D.BEGER,V.M.MARATHIAS,B.F.VOLKMAN,P.H.BOLTON
JRNL TITL DETERMINATION OF INTERNUCLEAR ANGLES OF DNA USING
JRNL TITL 2 PARAMAGNETIC-ASSISTED MAGNETIC ALIGNMENT.
JRNL REF J.MAGN.RESON. V. 135 256 1998
JRNL REFN ISSN 0022-2364
JRNL PMID 9799703
JRNL DOI 10.1006/JMRE.1998.1527
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: NULL
REMARK 4
REMARK 4 1BUB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB.
REMARK 100 THE DEPOSITION ID IS D_1000008173.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; ROESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR
REMARK 210 METHOD USED : DISTANCE GEOMETRY
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED AVERAGE
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 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 3 C5 DT A 3 C7 0.036
REMARK 500 DT A 7 C5 DT A 7 C7 0.037
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 1 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DT A 3 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DT A 3 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 DT A 4 O4' - C1' - N1 ANGL. DEV. = 5.8 DEGREES
REMARK 500 DT A 4 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES
REMARK 500 DG A 5 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DG A 5 C3' - O3' - P ANGL. DEV. = 7.2 DEGREES
REMARK 500 DG A 6 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 DT A 7 O4' - C1' - N1 ANGL. DEV. = 6.0 DEGREES
REMARK 500 DT A 7 C3' - O3' - P ANGL. DEV. = 8.4 DEGREES
REMARK 500 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 DT A 9 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 DT A 9 C3' - O3' - P ANGL. DEV. = 8.0 DEGREES
REMARK 500 DG A 10 O4' - C1' - N9 ANGL. DEV. = 5.2 DEGREES
REMARK 500 DG A 11 O4' - C1' - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 DT A 12 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES
REMARK 500 DT A 12 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES
REMARK 500 DT A 13 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES
REMARK 500 DG A 14 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 DG A 14 C3' - O3' - P ANGL. DEV. = 8.0 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BUB A 1 15 PDB 1BUB 1BUB 1 15
SEQRES 1 A 15 DG DG DT DT DG DG DT DG DT DG DG DT DT
SEQRES 2 A 15 DG DG
HET EU A 16 1
HET EU A 17 1
HETNAM EU EUROPIUM ION
FORMUL 2 EU 2(EU 2+)
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 - 16 202 Bytes