Header list of 1evo.pdb file
Complete list - 16 20 Bytes
HEADER DNA 20-APR-00 1EVO
TITLE NMR OBSERVATION OF A NOVEL C-TETRAD
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*TP*GP*GP*GP*CP*GP*GP*T)-3');
COMPND 3 CHAIN: O, P, Q, R;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: PARALLEL STRANDED DNA QUDRUPLEX INCORPORATING C-TETRAD
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS NMR STRUCTURE; G-QUADRUPLEX; C-TETRAD; GGGCGG REPEAT, SV40, DNA
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR P.K.PATEL,N.S.BHAVESH,R.V.HOSUR
REVDAT 3 16-FEB-22 1EVO 1 REMARK
REVDAT 2 24-FEB-09 1EVO 1 VERSN
REVDAT 1 01-MAY-00 1EVO 0
JRNL AUTH P.K.PATEL,N.S.BHAVESH,R.V.HOSUR
JRNL TITL NMR OBSERVATION OF A NOVEL C-TETRAD IN THE STRUCTURE OF THE
JRNL TITL 2 SV40 REPEAT SEQUENCE GGGCGG.
JRNL REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 270 967 2000
JRNL REFN ISSN 0006-291X
JRNL PMID 10772934
JRNL DOI 10.1006/BBRC.2000.2479
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1, IRMA 2.3
REMARK 3 AUTHORS : VARIAN (VNMR), BIOSYM (IRMA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: AFTER SIMULATED ANNEALING-RESTRAINED
REMARK 3 MOLECULAR DYNAMICS 16 STRUCTURES FOR THE QUADRUPLEX WERE
REMARK 3 SELECTED ON THE BASIS OF PROPER COVALENT GEOMETRIES, SYMMETRIES
REMARK 3 AND LOW ENERGIES FOR RELAXATION MATRIX REFINEMENT USING IRMA
REMARK 3 (ITERATIVE RELXATION MATRIX ANALYSIS) PROTOCOL IN DISCOVER. THE
REMARK 3 INPUT DATA INCLUDED NOES FROM 80, 120, 200 AND 300 MS NOESY
REMARK 3 SPECTRA. THREE TO FOUR SETS OF CALCULATIONS WERE PERFORMED BY
REMARK 3 CHOOSING DIFFERENT REFERENCE PEAKS FOR INTENSITY NORMALIZATIONS.
REMARK 3 THE ISOTROPIC CORRELATION TIME WAS OPTIMIZED FOR BEST NOE FITS,
REMARK 3 WHICH YIELDED A VALUE OF 5.0 NS.FINALLY 10 CONVERGENT QUADRUPLEX
REMARK 3 STRUCTURES WERE SELECTED ON THE BASIS OF R1-FACTOR AND SYMMETRY
REMARK 4
REMARK 4 1EVO COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-APR-00.
REMARK 100 THE DEPOSITION ID IS D_1000010933.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL; NULL
REMARK 210 PH : 7.0; 7.0
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : 1 ATM; 1 ATM
REMARK 210 SAMPLE CONTENTS : 10 MM SODIUM PHOSPHATE, 0.2 MM
REMARK 210 EDTA AND 200 MM NACL; 10 MM
REMARK 210 SODIUM PHOSPHATE, 0.2 MM EDTA
REMARK 210 AND 200 MM NACL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 6.1, FELIX 230 AND 97,
REMARK 210 DISCOVER 3.1
REMARK 210 METHOD USED : RELAXAXTION MATRIX REFINEMENT
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 10
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES
REMARK 210 SUBMITTED
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: TEMPERATYRE DEPENDENT 1D SPECTRA. TEMPERATURE WAS VARIED
REMARK 210 BETWEEN -5 AND 50 C
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: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: O, P, Q, R
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 DC O 305 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 1 DT O 308 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DT O 308 C6 - C5 - C7 ANGL. DEV. = -3.9 DEGREES
REMARK 500 1 DG P 104 O4' - C1' - C2' ANGL. DEV. = -5.1 DEGREES
REMARK 500 1 DC P 105 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DT P 108 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DT P 108 C6 - C5 - C7 ANGL. DEV. = -4.6 DEGREES
REMARK 500 1 DT Q 201 N1 - C1' - C2' ANGL. DEV. = 8.5 DEGREES
REMARK 500 1 DG Q 202 O4' - C1' - C2' ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DG Q 204 O4' - C1' - C2' ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DT Q 208 C6 - C5 - C7 ANGL. DEV. = -4.0 DEGREES
REMARK 500 1 DG R 404 O4' - C1' - C2' ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DC R 405 O4' - C1' - N1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 1 DT R 408 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DT R 408 C6 - C5 - C7 ANGL. DEV. = -4.9 DEGREES
REMARK 500 2 DG O 302 O4' - C1' - C2' ANGL. DEV. = -4.8 DEGREES
REMARK 500 2 DG O 304 O4' - C1' - C2' ANGL. DEV. = -4.9 DEGREES
REMARK 500 2 DC O 305 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 2 DT O 308 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 2 DT O 308 C6 - C5 - C7 ANGL. DEV. = -4.3 DEGREES
REMARK 500 2 DG P 104 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES
REMARK 500 2 DC P 105 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 2 DT P 108 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 2 DT P 108 C6 - C5 - C7 ANGL. DEV. = -4.3 DEGREES
REMARK 500 2 DG Q 202 O4' - C1' - C2' ANGL. DEV. = -5.1 DEGREES
REMARK 500 2 DT Q 208 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 2 DT Q 208 C6 - C5 - C7 ANGL. DEV. = -4.5 DEGREES
REMARK 500 2 DG R 404 O4' - C1' - C2' ANGL. DEV. = -4.8 DEGREES
REMARK 500 2 DT R 408 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 2 DT R 408 C6 - C5 - C7 ANGL. DEV. = -4.4 DEGREES
REMARK 500 3 DG O 304 O4' - C1' - C2' ANGL. DEV. = -4.9 DEGREES
REMARK 500 3 DC O 305 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 3 DT O 308 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 3 DT O 308 C6 - C5 - C7 ANGL. DEV. = -4.4 DEGREES
REMARK 500 3 DG P 104 O4' - C1' - C2' ANGL. DEV. = -5.1 DEGREES
REMARK 500 3 DC P 105 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 3 DT P 108 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 3 DT P 108 C6 - C5 - C7 ANGL. DEV. = -4.1 DEGREES
REMARK 500 3 DT Q 208 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 3 DT Q 208 C6 - C5 - C7 ANGL. DEV. = -4.2 DEGREES
REMARK 500 3 DG R 402 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES
REMARK 500 3 DG R 404 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES
REMARK 500 3 DT R 408 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 3 DT R 408 C6 - C5 - C7 ANGL. DEV. = -4.4 DEGREES
REMARK 500 4 DT O 301 N1 - C1' - C2' ANGL. DEV. = 8.4 DEGREES
REMARK 500 4 DG O 302 O4' - C1' - C2' ANGL. DEV. = -5.1 DEGREES
REMARK 500 4 DC O 305 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 4 DT O 308 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 4 DT O 308 C6 - C5 - C7 ANGL. DEV. = -4.5 DEGREES
REMARK 500 4 DT P 101 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 154 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1EVO O 301 308 PDB 1EVO 1EVO 301 308
DBREF 1EVO P 101 108 PDB 1EVO 1EVO 101 108
DBREF 1EVO Q 201 208 PDB 1EVO 1EVO 201 208
DBREF 1EVO R 401 408 PDB 1EVO 1EVO 401 408
SEQRES 1 O 8 DT DG DG DG DC DG DG DT
SEQRES 1 P 8 DT DG DG DG DC DG DG DT
SEQRES 1 Q 8 DT DG DG DG DC DG DG DT
SEQRES 1 R 8 DT DG DG DG DC DG DG DT
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