Header list of 1cp8.pdb file
Complete list - 29 20 Bytes
HEADER DNA 11-JUN-99 1CP8
TITLE NMR STRUCTURE OF DNA (5'-D(TTGGCCAA)2-3') COMPLEXED WITH NOVEL
TITLE 2 ANTITUMOR DRUG UCH9
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(P*TP*TP*GP*GP*CP*CP*AP*A)-3');
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: TWO MOLECULES OF THE DRUG UCH9 (DDA-DXA-DDA-DDL-DRI-
COMPND 6 DDA) BOUND IN THE MINOR GROOVE THE MODEL CONTAINS TWO MOLECULES OF
COMPND 7 UCH9 AND ONE MG CATION WHICH IS COORDINATED TO TWO UCH9 MOLECULES. IN
COMPND 8 THIS ENTRY UCH9 IS PRESENTED AS HET GROUP, DDA-DXA-DDA-DDL-DRI-DDA.
COMPND 9 THESE GROUPS ARE NUMBERED 1-6 FOR ONE UCH9 AND 7-12 FOR THE OTHER
COMPND 10 UCH9.
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DNA
EXPDTA SOLUTION NMR
AUTHOR R.KATAHIRA,M.KATAHIRA,Y.YAMASHITA,H.OGAWA,Y.KYOGOKU,M.YOSHIDA
REVDAT 3 29-JUL-20 1CP8 1 COMPND REMARK HETNAM LINK
REVDAT 3 2 1 SITE ATOM
REVDAT 2 24-FEB-09 1CP8 1 VERSN
REVDAT 1 01-JUL-99 1CP8 0
JRNL AUTH R.KATAHIRA,M.KATAHIRA,Y.YAMASHITA,H.OGAWA,Y.KYOGOKU,
JRNL AUTH 2 M.YOSHIDA
JRNL TITL SOLUTION STRUCTURE OF THE NOVEL ANTITUMOR DRUG UCH9
JRNL TITL 2 COMPLEXED WITH D(TTGGCCAA)2 AS DETERMINED BY NMR.
JRNL REF NUCLEIC ACIDS RES. V. 26 744 1998
JRNL REFN ISSN 0305-1048
JRNL PMID 9443966
JRNL DOI 10.1093/NAR/26.3.744
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.
REMARK 3 THE ABSOLUTE CONFIGURATION OF THE HYDROPHILIC SIDECHAIN HAS
REMARK 3 NOT BEEN DETERMINED. IN THIS MODEL, IT WAS SET TO THE SAME
REMARK 3 CONFIGURATION AS THAT OF THE OTHER AUREOLIC ACID GROUP
REMARK 3 COMPOUNDS, SUCH AS CHROMOMYCIN A3.
REMARK 4
REMARK 4 1CP8 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-JUN-99.
REMARK 100 THE DEPOSITION ID IS D_1000001176.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 6.9
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : 10% WATER/90% D2O, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQF-COSY; TOCSY; E.COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DMX500
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: BEST STRUCTURE
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, C, D
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 DT A 1 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 DG A 3 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES
REMARK 500 DG A 3 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 DG A 4 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 DG A 4 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG A 4 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DC A 5 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 DC A 6 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 DA A 7 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DA A 7 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DA A 8 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DA A 8 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 DT B 1 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 DG B 3 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 DG B 3 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES
REMARK 500 DG B 3 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DG B 4 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 DG B 4 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG B 4 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DC B 5 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 DC B 6 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES
REMARK 500 DA B 7 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DA B 7 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DA B 8 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DA B 8 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 DA B 8 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 MG B 14 MG
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 DXA A 14 O1
REMARK 620 2 DXA A 14 O9 59.7
REMARK 620 3 DXA B 15 O9 89.4 146.4
REMARK 620 4 DXA B 15 O1 75.2 94.2 63.1
REMARK 620 N 1 2 3
DBREF 1CP8 A 1 8 PDB 1CP8 1CP8 1 8
DBREF 1CP8 B 1 8 PDB 1CP8 1CP8 1 8
SEQRES 1 A 8 DT DT DG DG DC DC DA DA
SEQRES 1 B 8 DT DT DG DG DC DC DA DA
HET DDA C 1 20
HET DDL C 2 19
HET DRI C 3 22
HET DDA C 4 20
HET DDA D 1 20
HET DDL D 2 19
HET DRI D 3 22
HET DDA D 4 20
HET DDA A 13 21
HET DXA A 14 58
HET DDA B 13 21
HET MG B 14 1
HET DXA B 15 58
HETNAM DDA BETA-D-OLIVOPYRANOSE
HETNAM DDL 2,6-DIDEOXY-BETA-D-GALACTOPYRANOSE
HETNAM DRI 2,6-DIDEOXY-4-O-METHYL-BETA-D-GLUCOPYRANOSE
HETNAM DXA 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-
HETNAM 2 DXA DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-
HETNAM 3 DXA ANTHRACENE
HETNAM MG MAGNESIUM ION
HETSYN DDA 2,6-DIDEOXY-BETA-D-MANNOSE
HETSYN DDL 2,6-DIDEOXY-BETA-D-TALOSE
HETSYN DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE
FORMUL 3 DDA 6(C6 H12 O4)
FORMUL 3 DDL 2(C6 H12 O4)
FORMUL 3 DRI 2(C7 H14 O4)
FORMUL 6 DXA 2(C24 H30 O7)
FORMUL 8 MG MG 2+
LINK O1 DDA A 13 C6 DXA A 14 1555 1555 1.41
LINK C2 DXA A 14 O1 DDA C 1 1555 1555 1.42
LINK O1 DDA B 13 C6 DXA B 15 1555 1555 1.41
LINK C2 DXA B 15 O1 DDA D 1 1555 1555 1.42
LINK O3 DDA C 1 C1 DDL C 2 1555 1555 1.42
LINK O3 DDL C 2 C1 DRI C 3 1555 1555 1.43
LINK O3 DRI C 3 C1 DDA C 4 1555 1555 1.42
LINK O3 DDA D 1 C1 DDL D 2 1555 1555 1.42
LINK O3 DDL D 2 C1 DRI D 3 1555 1555 1.43
LINK O3 DRI D 3 C1 DDA D 4 1555 1555 1.42
LINK O1 DXA A 14 MG MG B 14 1555 1555 2.75
LINK O9 DXA A 14 MG MG B 14 1555 1555 2.36
LINK MG MG B 14 O9 DXA B 15 1555 1555 2.36
LINK MG MG B 14 O1 DXA B 15 1555 1555 2.54
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 - 29 20 Bytes