Header list of 1tuq.pdb file
Complete list - 2 20 Bytes
HEADER DNA 25-JUN-04 1TUQ
TITLE NMR STRUCTURE ANALYSIS OF THE B-DNA DODECAMER CTCTCACGTGGAG WITH A
TITLE 2 TRICYCLIC CYTOSIN BASE ANALOGUE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(P*CP*TP*CP*(TC1)P*AP*CP*GP*TP*GP*GP*AP*G)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS FLUORESCENT DNA BASE ANALOGUE, B-FORM DNA, DNA
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR K.C.ENGMAN,P.SANDIN,S.OSBORNE,T.BROWN,M.BILLETER,P.LINCOLN,B.NORDEN,
AUTHOR 2 B.ALBINSSON,L.M.WILHELMSSON
REVDAT 3 02-MAR-22 1TUQ 1 REMARK LINK
REVDAT 2 24-FEB-09 1TUQ 1 VERSN
REVDAT 1 05-OCT-04 1TUQ 0
JRNL AUTH K.C.ENGMAN,P.SANDIN,S.OSBORNE,T.BROWN,M.BILLETER,P.LINCOLN,
JRNL AUTH 2 B.NORDEN,B.ALBINSSON,L.M.WILHELMSSON
JRNL TITL DNA ADOPTS NORMAL B-FORM UPON INCORPORATION OF HIGHLY
JRNL TITL 2 FLUORESCENT DNA BASE ANALOGUE TC: NMR STRUCTURE AND UV-VIS
JRNL TITL 3 SPECTROSCOPY CHARACTERIZATION.
JRNL REF NUCLEIC ACIDS RES. V. 32 5087 2004
JRNL REFN ISSN 0305-1048
JRNL PMID 15452275
JRNL DOI 10.1093/NAR/GKH844
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XEASY 1.3.13, CYANA 1.1
REMARK 3 AUTHORS : BARTELS, C. (XEASY), GUENTERT, P. (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1TUQ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-JUL-04.
REMARK 100 THE DEPOSITION ID IS D_1000022918.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288; 288
REMARK 210 PH : 6; 6
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : NULL; NULL
REMARK 210 SAMPLE CONTENTS : 50MM POTASSIUM PHOSPHATE, 100%
REMARK 210 D2O; 50MM POTASSIUM PHOSPHATE,
REMARK 210 90% H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CYANA 1.1
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST CYANA TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES.
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: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 H41 DC A 6 O6 DG B 107 1.59
REMARK 500 O6 DG A 7 H41 DC B 106 1.60
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 DC A 1 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DC A 1 C5' - C4' - O4' ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DT A 2 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DT A 2 C5' - C4' - O4' ANGL. DEV. = 8.3 DEGREES
REMARK 500 1 DT A 2 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DT A 2 C2 - N3 - C4 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DC A 3 O4' - C4' - C3' ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 DC A 3 C5' - C4' - O4' ANGL. DEV. = 8.3 DEGREES
REMARK 500 1 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DA A 5 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DA A 5 C5' - C4' - O4' ANGL. DEV. = 8.3 DEGREES
REMARK 500 1 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DC A 6 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DC A 6 C5' - C4' - O4' ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 DC A 6 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DG A 7 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DG A 7 C5' - C4' - O4' ANGL. DEV. = 8.3 DEGREES
REMARK 500 1 DG A 7 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DG A 7 C6 - N1 - C2 ANGL. DEV. = -6.6 DEGREES
REMARK 500 1 DG A 7 N1 - C2 - N3 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 DG A 7 C5 - C6 - N1 ANGL. DEV. = 5.9 DEGREES
REMARK 500 1 DT A 8 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DT A 8 C5' - C4' - O4' ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 DT A 8 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DT A 8 C2 - N3 - C4 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DG A 9 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DG A 9 C5' - C4' - O4' ANGL. DEV. = 8.3 DEGREES
REMARK 500 1 DG A 9 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DG A 9 C6 - N1 - C2 ANGL. DEV. = -6.6 DEGREES
REMARK 500 1 DG A 9 N1 - C2 - N3 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 DG A 9 C5 - C6 - N1 ANGL. DEV. = 5.8 DEGREES
REMARK 500 1 DG A 10 O4' - C4' - C3' ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 DG A 10 C5' - C4' - O4' ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 DG A 10 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DG A 10 C6 - N1 - C2 ANGL. DEV. = -6.6 DEGREES
REMARK 500 1 DG A 10 N1 - C2 - N3 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 DG A 10 C5 - C6 - N1 ANGL. DEV. = 5.9 DEGREES
REMARK 500 1 DA A 11 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DA A 11 C5' - C4' - O4' ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 DA A 11 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DG A 12 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DG A 12 C5' - C4' - O4' ANGL. DEV. = 8.3 DEGREES
REMARK 500 1 DG A 12 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DG A 12 C6 - N1 - C2 ANGL. DEV. = -6.6 DEGREES
REMARK 500 1 DG A 12 N1 - C2 - N3 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 DG A 12 C5 - C6 - N1 ANGL. DEV. = 5.9 DEGREES
REMARK 500 1 DC B 101 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DC B 101 C5' - C4' - O4' ANGL. DEV. = 8.3 DEGREES
REMARK 500 1 DC B 101 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 925 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1TUQ A 1 12 PDB 1TUQ 1TUQ 1 12
DBREF 1TUQ B 101 112 PDB 1TUQ 1TUQ 101 112
SEQRES 1 A 12 DC DT DC TC1 DA DC DG DT DG DG DA DG
SEQRES 1 B 12 DC DT DC TC1 DA DC DG DT DG DG DA DG
MODRES 1TUQ TC1 A 4 DC
MODRES 1TUQ TC1 B 104 DC
HET TC1 A 4 39
HET TC1 B 104 39
HETNAM TC1 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-
HETNAM 2 TC1 DIAZA-PHENOTHIAZINE
FORMUL 1 TC1 2(C15 H16 N3 O7 P S)
LINK O3' DC A 3 P TC1 A 4 1555 1555 1.60
LINK O3' TC1 A 4 P DA A 5 1555 1555 1.60
LINK O3' DC B 103 P TC1 B 104 1555 1555 1.60
LINK O3' TC1 B 104 P DA B 105 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 - 2 20 Bytes