Header list of 1lai.pdb file
Complete list - 23 202 Bytes
HEADER DNA 28-MAR-02 1LAI
TITLE SOLUTION STRUCTURE OF THE B-DNA DUPLEX CGCGGTGTCCGCG.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*GP*CP*GP*GP*TP*GP*TP*CP*CP*GP*CP*G)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: 5'-D(*CP*GP*CP*GP*GP*AP*CP*AP*CP*CP*GP*CP*G)-3';
COMPND 7 CHAIN: B;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SYNTHETIC DNA SEQUENCE WAS DERIVED FROM THE
SOURCE 4 HISD3052 GENE OF SALMONELLA TYPHIMURIUM.;
SOURCE 5 MOL_ID: 2;
SOURCE 6 SYNTHETIC: YES;
SOURCE 7 OTHER_DETAILS: THIS SYNTHETIC DNA SEQUENCE WAS DERIVED FROM THE
SOURCE 8 HISD3052 GENE OF SALMONELLA TYPHIMURIUM.
KEYWDS DNA, B-TYPE
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR J.P.WEISENSEEL,G.R.REDDY,L.J.MARNETT,M.P.STONE
REVDAT 3 23-FEB-22 1LAI 1 REMARK
REVDAT 2 24-FEB-09 1LAI 1 VERSN
REVDAT 1 17-APR-02 1LAI 0
JRNL AUTH J.P.WEISENSEEL,G.R.REDDY,L.J.MARNETT,M.P.STONE
JRNL TITL STRUCTURE OF AN OLIGODEOXYNUCLEOTIDE CONTAINING A
JRNL TITL 2 1,N(2)-PROPANODEOXYGUANOSINE ADDUCT POSITIONED IN A
JRNL TITL 3 PALINDROME DERIVED FROM THE SALMONELLA TYPHIMURIUM HISD3052
JRNL TITL 4 GENE: HOOGSTEEN PAIRING AT PH 5.2.
JRNL REF CHEM.RES.TOXICOL. V. 15 127 2002
JRNL REFN ISSN 0893-228X
JRNL PMID 11849038
JRNL DOI 10.1021/TX0101090
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : UXNMR 3.0, X-PLOR 3.8
REMARK 3 AUTHORS : BRUKER (UXNMR), BRUNGER, A. (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1LAI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-APR-02.
REMARK 100 THE DEPOSITION ID IS D_1000015793.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303; 278
REMARK 210 PH : 6.8; 6.8
REMARK 210 IONIC STRENGTH : 100 MM NACL; 100 MM NACL
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.8 MM DNA STRAND, 10 MM SODIUM
REMARK 210 PHOSPHATE, 100 MM NACL, 50 UM
REMARK 210 EDTA; 1.8 MM DNA STRAND, 1 MM
REMARK 210 SODIUM PHOSPHATE, 100 MM NACL,
REMARK 210 50 UM EDTA
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; 31P-1H 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 : FELIX 97.0, 2000, MARDIGRAS 3.2
REMARK 210 METHOD USED : MOLECULAR DYNAMICS USING A
REMARK 210 SIMULATED ANNEALING PROTOCOL.
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 DG A 2 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG A 4 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DG A 4 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 4 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DG A 5 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 DG A 5 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG A 5 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DT A 6 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DT A 6 C6 - C5 - C7 ANGL. DEV. = -4.0 DEGREES
REMARK 500 DG A 7 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 DG A 7 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 7 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DT A 8 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 DT A 8 C6 - C5 - C7 ANGL. DEV. = -4.2 DEGREES
REMARK 500 DC A 9 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 DC A 10 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DG A 11 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 11 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DC A 12 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DG A 13 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG A 13 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 DG A 13 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 DC B 14 O4' - C1' - N1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 DG B 15 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DG B 15 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 15 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 DC B 16 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DG B 17 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DG B 17 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 17 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 DG B 18 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 18 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 DA B 19 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DA B 19 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DC B 20 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 DA B 21 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DA B 21 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DC B 22 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 DC B 23 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DG B 24 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DG B 24 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 24 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 DC B 25 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG B 26 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 52 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1LA8 RELATED DB: PDB
REMARK 900 1LA8 IS THE SOLUTION STRUCTURE OF THE DNA 13-MER HAIRPIN
REMARK 900 CGCGGTGTCCGCG.
REMARK 900 RELATED ID: 1LAE RELATED DB: PDB
REMARK 900 1LAE IS THE SOLUTION STRUCTURE OF THE DNA 13-MER HAIRPIN
REMARK 900 CGCGGTXTCCGCG (X=PDG) CONTAINING THE 1,N2-PROPANODEOXYGUANOSINE
REMARK 900 ADDUCT AT THE SEVENTH POSITON.
REMARK 900 RELATED ID: 1LAQ RELATED DB: PDB
REMARK 900 1LAQ IS THE SOLUTION STRUCTURE OF THE B-DNA DUPLEX CGCGGTXTCCGCG (X=
REMARK 900 PDG) CONTAINING THE 1,N2-PROPANOGEOXYGUANOSINE ADDUCT WITH THE
REMARK 900 DEOXYRIBOSE AT C20 OPPOSITE PDG IN THE C2' ENDO CONFORMATION.
REMARK 900 RELATED ID: 1LAS RELATED DB: PDB
REMARK 900 1LAS IS THE SOLUTION STRUCTURE OF THE B-DNA DUPLEX CGCGGTXTCCGCG (X=
REMARK 900 PDG) CONTAINING THE 1,N2-PROPANOGEOXYGUANOSINE ADDUCT WITH THE
REMARK 900 DEOXYRIBOSE AT C20 OPPOSITE PDG IN THE C3' ENDO CONFORMATION.
DBREF 1LAI A 1 13 PDB 1LAI 1LAI 1 13
DBREF 1LAI B 14 26 PDB 1LAI 1LAI 14 26
SEQRES 1 A 13 DC DG DC DG DG DT DG DT DC DC DG DC DG
SEQRES 1 B 13 DC DG DC DG DG DA DC DA DC DC DG DC DG
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