Header list of 1k5e.pdb file
Complete list - 23 202 Bytes
HEADER DNA 10-OCT-01 1K5E
TITLE SOLUTION STRUCTURE OF R-STYRENE ADDUCT IN THE RAS61 SEQUENCE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*GP*GP*AP*CP*(ABR)P*AP*GP*AP*AP*G)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: N-RAS PROTOONCOGENE;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: 5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3';
COMPND 8 CHAIN: B;
COMPND 9 ENGINEERED: YES;
COMPND 10 OTHER_DETAILS: N-RAS PROTOONCOGENE
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE WAS GENERATED BY AN OLIGONUCLEOTIDE
SOURCE 4 SYNTHESIZER;
SOURCE 5 MOL_ID: 2;
SOURCE 6 SYNTHETIC: YES;
SOURCE 7 OTHER_DETAILS: THIS SEQUENCE WAS GENERATED BY AN OLIGONUCLEOTIDE
SOURCE 8 SYNTHESIZER
KEYWDS STYRENE, DNA ADDUCT, SOLUTION STRUCTURE OF DNA, DNA
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR C.HENNARD,J.FINNEMAN,C.M.HARRIS,T.M.HARRIS,M.P.STONE
REVDAT 3 23-FEB-22 1K5E 1 REMARK LINK
REVDAT 2 24-FEB-09 1K5E 1 VERSN
REVDAT 1 23-JAN-02 1K5E 0
JRNL AUTH C.HENNARD,J.FINNEMAN,C.M.HARRIS,T.M.HARRIS,M.P.STONE
JRNL TITL THE NONMUTAGENIC (R)- AND (S)-BETA-(N(6)-ADENYL)STYRENE
JRNL TITL 2 OXIDE ADDUCTS ARE ORIENTED IN THE MAJOR GROOVE AND SHOW
JRNL TITL 3 LITTLE PERTURBATION TO DNA STRUCTURE.
JRNL REF BIOCHEMISTRY V. 40 9780 2001
JRNL REFN ISSN 0006-2960
JRNL PMID 11502171
JRNL DOI 10.1021/BI010564V
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : FELIX 97, MARDIGRAS 3.0
REMARK 3 AUTHORS : MOLECULAR SIMULATIONS (FELIX), JAMES, TL
REMARK 3 (MARDIGRAS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1K5E COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-OCT-01.
REMARK 100 THE DEPOSITION ID IS D_1000014581.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 6.9
REMARK 210 IONIC STRENGTH : 10MM PHOSPHATE BUFFER
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 130 OD260 OF DOUBLE STRANDED
REMARK 210 OLIGODEOXYNUCLEOTIDE ARE
REMARK 210 DISSOLVED IN 0.5 ML NMR BUFFER
REMARK 210 CONTAINING 99.996% D2O.
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR 3.85, CORMA 4.0
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS, MATRIX RELAXATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH
REMARK 210 EXPERIMENTAL NOESY SPECTRUM
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: NOESY AT 100, 150 AND 200 MS MIXING TIME
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 HA ABR A 6 O4 DT B 16 1.43
REMARK 500 H2'' DC B 15 O5' DT B 16 1.48
REMARK 500 CA ABR A 6 O4 DT B 16 2.15
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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 2 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES
REMARK 500 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG A 3 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 DA A 4 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DC A 5 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DA A 7 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES
REMARK 500 DA A 7 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DG A 8 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 DG A 8 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 DG A 8 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 DA A 9 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DA A 10 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DA A 10 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES
REMARK 500 DG A 11 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG A 11 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 DC B 12 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 DT B 13 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DT B 14 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DC B 15 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DT B 16 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DT B 17 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DG B 18 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG B 18 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 18 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DT B 19 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DC B 20 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 DC B 21 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DG B 22 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 DG B 22 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 22 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1K5F RELATED DB: PDB
REMARK 900 1K5F IS THE SAME STRUCTURE WITH (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-
REMARK 900 DEOXY-ADENOSINE-5'-MONOPHOSPHATE.
DBREF 1K5E A 1 11 PDB 1K5E 1K5E 1 11
DBREF 1K5E B 12 22 PDB 1K5E 1K5E 12 22
SEQRES 1 A 11 DC DG DG DA DC ABR DA DG DA DA DG
SEQRES 1 B 11 DC DT DT DC DT DT DG DT DC DC DG
MODRES 1K5E ABR A 6 DA
HET ABR A 6 49
HETNAM ABR (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-
HETNAM 2 ABR MONOPHOSPHATE
FORMUL 1 ABR C18 H22 N5 O7 P
LINK O3' DC A 5 P ABR A 6 1555 1555 1.61
LINK O3' ABR A 6 P DA A 7 1555 1555 1.61
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 - 23 202 Bytes