Header list of 1mp7.pdb file
Complete list - 23 20 Bytes
HEADER DNA 11-SEP-02 1MP7
TITLE A THIRD COMPLEX OF POST-ACTIVATED NEOCARZINOSTATIN CHROMOPHORE WITH
TITLE 2 DNA. BULGE DNA BINDING FROM THE MINOR GROOVE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*GP*CP*CP*AP*GP*AP*GP*AP*GP*C)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DNA-DRUG COMPLEX, BULGE DNA, RECOGNITION OF ANTICANCER, DNA
EXPDTA SOLUTION NMR
NUMMDL 9
AUTHOR Y.KWON,Z.XI,L.S.KAPPEN,I.H.GOLDBERG,X.GAO
REVDAT 3 23-FEB-22 1MP7 1 REMARK HETSYN
REVDAT 2 24-FEB-09 1MP7 1 VERSN
REVDAT 1 18-FEB-03 1MP7 0
JRNL AUTH Y.KWON,Z.XI,L.S.KAPPEN,I.H.GOLDBERG,X.GAO
JRNL TITL NEW COMPLEX OF POST-ACTIVATED NEOCARZINOSTATIN CHROMOPHORE
JRNL TITL 2 WITH DNA: BULGE DNA BINDING FROM THE MINOR GROOVE
JRNL REF BIOCHEMISTRY V. 42 1186 2003
JRNL REFN ISSN 0006-2960
JRNL PMID 12564921
JRNL DOI 10.1021/BI0206210
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : UXNMR ASPECT X32, X-PLOR 3.851
REMARK 3 AUTHORS : BRUKER (UXNMR), AXEL T. BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURE CALCULATION WAS BASED ON A TOTAL OF 316 RESTRAINTS,
REMARK 3 258 NOE-DERIVED
REMARK 3 DISTANCE CONSTRAINTS, 40 OF DIHEDRAL ANGLE RESTRAINTS, AND 18
REMARK 3 DISTANCE RESTRAINTS
REMARK 3 FROM HYDROGEN BONDS OF WASON-CREEK BASE PAIRS.
REMARK 4
REMARK 4 1MP7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-SEP-02.
REMARK 100 THE DEPOSITION ID IS D_1000017075.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 273; 268
REMARK 210 PH : 6.0; 6.0
REMARK 210 IONIC STRENGTH : 10 MM SODIUM PHOSPHATE, 0.1 MM
REMARK 210 EDTA, PH 6.0; 10 MM SODIUM
REMARK 210 PHOSPHATE, 0.1 MM EDTA, PH 6.0
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM DNA; 10 MM PHOPHATE BUFFER
REMARK 210 CONTAINING 0.1 MM EDTA, PH 6.0;
REMARK 210 0.9MM COMPLEX OF NCSI-GLU-BULGE
REMARK 210 DNA; 10 MM PHOPHATE BUFFER
REMARK 210 CONTAINING 0.1 MM EDTA, PH 6.0
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY; H
REMARK 210 -P COSY, COSY-45, T1 MEASUREMENT,
REMARK 210 TRANSLATIONAL DIFFUSION
REMARK 210 CONSTANT MEASUREMENT
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 98 AND 2000, X-PLOR 3.851,
REMARK 210 MARDIGRAS 3.0
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING, RESTRAINED MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 9
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 9
REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES
REMARK 210 SUBMITTED, BACK CALCULATED DATA
REMARK 210 AGREE WITH EXPERIMENTAL NOESY
REMARK 210 SPECTRUM, STRUCTURES WITH
REMARK 210 ACCEPTABLE COVALENT GEOMETRY,
REMARK 210 STRUCTURES WITH FAVORABLE NON-
REMARK 210 BOND ENERGY, STRUCTURES WITH THE
REMARK 210 LEAST RESTRAINT VIOLATIONS,
REMARK 210 STRUCTURES WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK:
REMARK 210 THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR AND
REMARK 210 HETERONUCLEAR (1H-31P) TECHNIQUES.
REMARK 210 DIFFUSION CONSTANT MEASUREMENT EXPERIMENT WAS USED TO ADDRESS THE
REMARK 210 CONFORMATION OF THE COMPLEX ADOPTING EITHER HOMODUPLEX OR SELF-
REMARK 210 FOLDED HAIRPIN FORM.
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 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 1 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DG A 1 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DG A 1 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500 1 DC A 2 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 1 DA A 4 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DA A 4 N7 - C8 - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DA A 4 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 DG A 5 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DG A 5 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DG A 5 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500 1 DA A 6 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DA A 6 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 DG A 7 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES
REMARK 500 1 DG A 7 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DG A 7 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500 1 DA A 8 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DA A 8 N7 - C8 - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DA A 8 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 DG A 9 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DG A 9 N7 - C8 - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DG A 9 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500 1 DC A 10 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 2 DG A 1 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 DG A 1 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 2 DG A 1 C8 - N9 - C4 ANGL. DEV. = -3.1 DEGREES
REMARK 500 2 DC A 2 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 2 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 2 DA A 4 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 2 DA A 4 N7 - C8 - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 2 DA A 4 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 2 DG A 5 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 2 DG A 5 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 2 DG A 5 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500 2 DA A 6 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 2 DA A 6 N7 - C8 - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 2 DA A 6 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 2 DG A 7 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 2 DG A 7 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 2 DG A 7 C8 - N9 - C4 ANGL. DEV. = -3.1 DEGREES
REMARK 500 2 DA A 8 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 2 DA A 8 N7 - C8 - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 2 DA A 8 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 2 DG A 9 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 2 DG A 9 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 2 DG A 9 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500 2 DC A 10 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 3 DG A 1 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 3 DG A 1 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 3 DG A 1 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 214 ANGLE DEVIATIONS.
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 NCG A 11
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1KVH RELATED DB: PDB
REMARK 900 1KVH IS THE THE SAME ANTITUMOR ACTIVATED IN THE PRESENCE OF A THIOL
REMARK 900 REAGENT AND COMPLEXED WITH VARIOUS DNA SEQUENCE
DBREF 1MP7 A 1 10 PDB 1MP7 1MP7 1 10
SEQRES 1 A 10 DG DC DC DA DG DA DG DA DG DC
HET NCG A 11 121
HETNAM NCG [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-
HETNAM 2 NCG 10-(2-METHYLAMINO-5-METHYL-2,6-
HETNAM 3 NCG DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-
HETNAM 4 NCG METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-
HETNAM 5 NCG GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE
HETSYN NCG NCSI-GLU; NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE
FORMUL 2 NCG C45 H52 N4 O18 S
SITE 1 AC1 8 DG A 1 DC A 2 DC A 3 DA A 4
SITE 2 AC1 8 DG A 7 DA A 8 DG A 9 DC A 10
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