Header list of 1cx3.pdb file
Complete list - 16 20 Bytes
HEADER DNA 27-AUG-99 1CX3
TITLE SOLUTION STRUCTURE OF A COMPLEX BETWEEN D(ATGCAT)2 AND THE ANTITUMOR
TITLE 2 BISNAPHTHALIMIDE LU-79553
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*AP*TP*GP*CP*AP*T)-3');
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: DNA DOUBLE HELIX INTERCALATED BY LU-79553
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS TOPOISOMERASE, ANTICANCER, DNA, NAPHTHALIMIDE, INTERCALATION,
KEYWDS 2 DEOXYRIBONUCLEIC ACID
EXPDTA SOLUTION NMR
NUMMDL 15
AUTHOR J.GALLEGO,B.R.REID
REVDAT 3 16-FEB-22 1CX3 1 REMARK
REVDAT 2 24-FEB-09 1CX3 1 VERSN
REVDAT 1 19-NOV-99 1CX3 0
JRNL AUTH J.GALLEGO,B.R.REID
JRNL TITL SOLUTION STRUCTURE AND DYNAMICS OF A COMPLEX BETWEEN DNA AND
JRNL TITL 2 THE ANTITUMOR BISNAPHTHALIMIDE LU-79553: INTERCALATED RING
JRNL TITL 3 FLIPPING ON THE MILLISECOND TIME SCALE.
JRNL REF BIOCHEMISTRY V. 38 15104 1999
JRNL REFN ISSN 0006-2960
JRNL PMID 10563793
JRNL DOI 10.1021/BI9915869
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : BIRDER 1995
REMARK 3 AUTHORS : ZHU AND REID
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1CX3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 31-AUG-99.
REMARK 100 THE DEPOSITION ID IS D_1000009599.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 275.00
REMARK 210 PH : 7.20
REMARK 210 IONIC STRENGTH : 20 MM SODIUM PHOSPHATE
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : SODIUM PHOSPHATE, EDTA
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY; NOESY; ROESY; TOCSY; HP
REMARK 210 -HETCOR
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : DRX; DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DGII, AMBER, BIRDER
REMARK 210 METHOD USED : DISTANCE GEOMETRY, MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS,STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY
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 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DT A 2 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES
REMARK 500 1 DA A 5 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DA B 1 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DT B 2 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DA B 5 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DT B 6 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 2 DT A 2 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 2 DA A 5 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DT A 6 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 2 DA B 1 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 2 DT B 2 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 2 DT B 2 C3' - O3' - P ANGL. DEV. = 7.4 DEGREES
REMARK 500 2 DA B 5 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DT B 6 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 3 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 3 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 3 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 3 DA B 1 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 3 DT B 2 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 3 DA B 5 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 3 DT B 6 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 4 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 4 DT A 2 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 4 DA A 5 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 4 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 4 DA B 1 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 4 DT B 2 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES
REMARK 500 4 DA B 5 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 4 DT B 6 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 5 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 5 DT A 2 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES
REMARK 500 5 DA A 5 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 5 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 5 DA B 1 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 5 DA B 5 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 5 DT B 6 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 6 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 6 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 6 DT A 6 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 6 DA B 1 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 6 DT B 2 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 6 DA B 5 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 6 DT B 6 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 7 DA A 1 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 7 DT A 2 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES
REMARK 500 7 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 7 DT A 6 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 119 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 5 0.05 SIDE CHAIN
REMARK 500 1 DA B 5 0.05 SIDE CHAIN
REMARK 500 2 DT B 2 0.07 SIDE CHAIN
REMARK 500 3 DA A 5 0.05 SIDE CHAIN
REMARK 500 3 DA B 5 0.05 SIDE CHAIN
REMARK 500 4 DA A 5 0.05 SIDE CHAIN
REMARK 500 4 DA B 5 0.05 SIDE CHAIN
REMARK 500 6 DA B 5 0.05 SIDE CHAIN
REMARK 500 8 DA B 5 0.07 SIDE CHAIN
REMARK 500 9 DA A 5 0.05 SIDE CHAIN
REMARK 500 13 DA A 5 0.05 SIDE CHAIN
REMARK 500 13 DA B 5 0.05 SIDE CHAIN
REMARK 500 14 DA A 5 0.05 SIDE CHAIN
REMARK 500 15 DA B 5 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NF A 7
DBREF 1CX3 A 1 6 PDB 1CX3 1CX3 1 6
DBREF 1CX3 B 1 6 PDB 1CX3 1CX3 1 6
SEQRES 1 A 6 DA DT DG DC DA DT
SEQRES 1 B 6 DA DT DG DC DA DT
HET NF A 7 69
HETNAM NF N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE
HETSYN NF LU-79553
FORMUL 3 NF C31 H30 N4 O4 2+
SITE 1 AC1 8 DT A 2 DG A 3 DC A 4 DA A 5
SITE 2 AC1 8 DT B 2 DG B 3 DC B 4 DA B 5
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 - 16 20 Bytes