Header list of 1gv6.pdb file
Complete list - r 25 2 Bytes
HEADER LOCKED NUCLEIC ACID 06-FEB-02 1GV6 TITLE SOLUTION STRUCTURE OF ALFA-L-LNA:DNA DUPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5- D(*CP*(ATL)P*GP*CP*(ATL)P*(ATL)P*CP*(ATL)P* COMPND 3 GP*C) -3; COMPND 4 CHAIN: A; COMPND 5 OTHER_DETAILS: ATL IS ALFA-L-LNA (ALFA-L-RIBO CONFIGURED COMPND 6 LOCKED NUCLEIC ACID OR [ (1S, 3R, 4S, COMPND 7 7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2. COMPND 8 2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE; COMPND 9 MOL_ID: 2; COMPND 10 MOLECULE: 5- D(*GP*CP*AP*GP*AP*AP*GP*CP*AP*G) -3; COMPND 11 CHAIN: B SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 SYNTHETIC: YES KEYWDS LOCKED NUCLEIC ACID, LNA, DNA, NMR EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR K.M.E.NIELSEN,M.PETERSEN,A.E.HAAKANSSON,J.WENGEL, AUTHOR 2 J.P.JACOBSEN REVDAT 2 24-FEB-09 1GV6 1 VERSN REVDAT 1 05-JUL-02 1GV6 0 JRNL AUTH K.M.E.NIELSEN,M.PETERSEN,A.E.HAAKANSSON,J.WENGEL, JRNL AUTH 2 J.P.JACOBSEN JRNL TITL ALFA-L-LNA (ALFA-L-RIBO CONFIGURED LOCKED NUCLEIC JRNL TITL 2 ACID) RECOGNITION OF DNA: AN NMR SPECTROSCOPIC JRNL TITL 3 STUDY JRNL REF CHEMISTRY V. 8 3001 2002 JRNL REFN ISSN 0947-6539 JRNL PMID 12489231 JRNL DOI 10.1002/1521-3765(20020703)8:13<3001::AID-CHE JRNL DOI 2 M3001>3.0.CO;2-1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER5 REMARK 3 AUTHORS : CASE, DA, KOLLMAN, PA, ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION ABOVE. REMARK 4 REMARK 4 1GV6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-FEB-02. REMARK 100 THE PDBE ID CODE IS EBI-9382. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 0.01M REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY,DQF-COSY,TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 REMARK 210 SPECTROMETER MODEL : UNITY REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX, MARDIGRAS, AMBER5 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 12 REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING 1H,1H- NOES FROM REMARK 210 100MS NOESY AND WATERGATE NOESY EXPERIMENTS. SUGAR REMARK 210 TORSION RESTRAINTS WERE DERIVED BY ANALYSIS OF A DQF-COSY REMARK 210 SPECTRUM 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 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 3 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES REMARK 500 1 DG A 3 O3' - P - O5' ANGL. DEV. = 12.0 DEGREES REMARK 500 1 DG A 3 O3' - P - OP1 ANGL. DEV. = -34.2 DEGREES REMARK 500 1 DG A 3 O3' - P - OP2 ANGL. DEV. = -34.2 DEGREES REMARK 500 1 DC A 7 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES REMARK 500 1 DC A 7 O3' - P - O5' ANGL. DEV. = 42.7 DEGREES REMARK 500 1 DC A 7 O3' - P - OP1 ANGL. DEV. = -52.8 DEGREES REMARK 500 1 DC A 7 O3' - P - OP2 ANGL. DEV. = -52.8 DEGREES REMARK 500 1 DG A 9 O4' - C1' - N9 ANGL. DEV. = 4.0 DEGREES REMARK 500 1 DG A 9 O3' - P - O5' ANGL. DEV. = 29.1 DEGREES REMARK 500 1 DG A 9 O3' - P - OP1 ANGL. DEV. = -60.2 DEGREES REMARK 500 1 DG A 9 O3' - P - OP2 ANGL. DEV. = -60.2 DEGREES REMARK 500 1 DG A 9 C3' - O3' - P ANGL. DEV. = 13.3 DEGREES REMARK 500 1 DG B 11 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 1 DA B 13 O4' - C1' - N9 ANGL. DEV. = 4.4 DEGREES REMARK 500 1 DA B 13 O4' - C4' - C3' ANGL. DEV. = 6.4 DEGREES REMARK 500 1 DA B 15 C4' - C3' - C2' ANGL. DEV. = -6.0 DEGREES REMARK 500 1 DA B 15 O4' - C1' - C2' ANGL. DEV. = -5.1 DEGREES REMARK 500 1 DA B 15 O4' - C1' - N9 ANGL. DEV. = 5.6 DEGREES REMARK 500 1 DA B 15 O4' - C4' - C3' ANGL. DEV. = 5.3 DEGREES REMARK 500 1 DG B 17 C1' - O4' - C4' ANGL. DEV. = -5.4 DEGREES REMARK 500 1 DG B 17 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES REMARK 500 1 DC B 18 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 1 DA B 19 O4' - C1' - C2' ANGL. DEV. = 3.3 DEGREES REMARK 500 1 DA B 19 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 2 DG A 3 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 2 DG A 3 O3' - P - O5' ANGL. DEV. = 11.9 DEGREES REMARK 500 2 DG A 3 O3' - P - OP1 ANGL. DEV. = -32.1 DEGREES REMARK 500 2 DG A 3 O3' - P - OP2 ANGL. DEV. = -32.1 DEGREES REMARK 500 2 DG A 3 C3' - O3' - P ANGL. DEV. = 15.4 DEGREES REMARK 500 2 DC A 7 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES REMARK 500 2 DC A 7 O3' - P - O5' ANGL. DEV. = 39.4 DEGREES REMARK 500 2 DC A 7 O3' - P - OP1 ANGL. DEV. = -54.7 DEGREES REMARK 500 2 DC A 7 O3' - P - OP2 ANGL. DEV. = -54.7 DEGREES REMARK 500 2 DG A 9 O4' - C1' - N9 ANGL. DEV. = 4.0 DEGREES REMARK 500 2 DG A 9 O3' - P - O5' ANGL. DEV. = 25.6 DEGREES REMARK 500 2 DG A 9 O3' - P - OP1 ANGL. DEV. = -64.1 DEGREES REMARK 500 2 DG A 9 O3' - P - OP2 ANGL. DEV. = -64.1 DEGREES REMARK 500 2 DG A 9 C3' - O3' - P ANGL. DEV. = 13.4 DEGREES REMARK 500 2 DC A 10 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES REMARK 500 2 DG B 11 O4' - C1' - C2' ANGL. DEV. = -3.7 DEGREES REMARK 500 2 DG B 11 O4' - C1' - N9 ANGL. DEV. = 6.1 DEGREES REMARK 500 2 DA B 13 O4' - C1' - N9 ANGL. DEV. = 5.5 DEGREES REMARK 500 2 DA B 13 O4' - C4' - C3' ANGL. DEV. = 6.2 DEGREES REMARK 500 2 DG B 14 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 2 DG B 14 C3' - O3' - P ANGL. DEV. = 7.3 DEGREES REMARK 500 2 DA B 15 C4' - C3' - C2' ANGL. DEV. = -5.6 DEGREES REMARK 500 2 DA B 15 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES REMARK 500 2 DA B 15 O4' - C1' - N9 ANGL. DEV. = 5.6 DEGREES REMARK 500 2 DA B 15 O4' - C4' - C3' ANGL. DEV. = 5.0 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 544 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 DG A 9 0.18 SIDE CHAIN REMARK 500 1 DG B 14 0.06 SIDE CHAIN REMARK 500 2 DG A 9 0.20 SIDE CHAIN REMARK 500 2 DG B 14 0.08 SIDE CHAIN REMARK 500 3 DC A 7 0.07 SIDE CHAIN REMARK 500 3 DG A 9 0.17 SIDE CHAIN REMARK 500 3 DG B 14 0.06 SIDE CHAIN REMARK 500 4 DG A 9 0.17 SIDE CHAIN REMARK 500 4 DG B 14 0.07 SIDE CHAIN REMARK 500 5 DG A 9 0.17 SIDE CHAIN REMARK 500 5 DG B 14 0.06 SIDE CHAIN REMARK 500 6 DC A 7 0.06 SIDE CHAIN REMARK 500 6 DG A 9 0.18 SIDE CHAIN REMARK 500 6 DG B 14 0.06 SIDE CHAIN REMARK 500 6 DG B 17 0.06 SIDE CHAIN REMARK 500 7 DG A 9 0.14 SIDE CHAIN REMARK 500 7 DG B 14 0.05 SIDE CHAIN REMARK 500 8 DC A 7 0.07 SIDE CHAIN REMARK 500 8 DG A 9 0.18 SIDE CHAIN REMARK 500 8 DG B 14 0.06 SIDE CHAIN REMARK 500 9 DC A 7 0.12 SIDE CHAIN REMARK 500 9 DG A 9 0.12 SIDE CHAIN REMARK 500 9 DG B 11 0.08 SIDE CHAIN REMARK 500 9 DC B 12 0.08 SIDE CHAIN REMARK 500 9 DG B 14 0.06 SIDE CHAIN REMARK 500 10 DC A 7 0.08 SIDE CHAIN REMARK 500 10 DG A 9 0.15 SIDE CHAIN REMARK 500 10 DG B 14 0.07 SIDE CHAIN REMARK 500 11 DG A 9 0.18 SIDE CHAIN REMARK 500 11 DG B 17 0.06 SIDE CHAIN REMARK 500 12 DC A 7 0.07 SIDE CHAIN REMARK 500 12 DG A 9 0.17 SIDE CHAIN REMARK 500 12 DG B 14 0.06 SIDE CHAIN REMARK 500 13 DG A 9 0.18 SIDE CHAIN REMARK 500 13 DG B 14 0.07 SIDE CHAIN REMARK 500 14 DG A 9 0.17 SIDE CHAIN REMARK 500 14 DG B 14 0.07 SIDE CHAIN REMARK 500 15 DG A 9 0.22 SIDE CHAIN REMARK 500 15 DG B 14 0.07 SIDE CHAIN REMARK 500 16 DG A 9 0.18 SIDE CHAIN REMARK 500 16 DG B 14 0.06 SIDE CHAIN REMARK 500 16 DG B 17 0.06 SIDE CHAIN REMARK 500 17 DC A 7 0.08 SIDE CHAIN REMARK 500 17 DG A 9 0.17 SIDE CHAIN REMARK 500 17 DG B 14 0.06 SIDE CHAIN REMARK 500 18 DG A 9 0.16 SIDE CHAIN REMARK 500 18 DG B 14 0.06 SIDE CHAIN REMARK 500 19 DC A 7 0.07 SIDE CHAIN REMARK 500 19 DG A 9 0.17 SIDE CHAIN REMARK 500 19 DG B 14 0.07 SIDE CHAIN REMARK 500 19 DG B 17 0.06 SIDE CHAIN REMARK 500 20 DC A 7 0.06 SIDE CHAIN REMARK 500 20 DG A 9 0.17 SIDE CHAIN REMARK 500 20 DG B 14 0.06 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 999 REMARK 999 SEQUENCE REMARK 999 MODRES: 1GV6 ATL A 2() ALFA-L-LNA REMARK 999 (ALFA-L-RIBO CONFIGURED LOCKED NUCLEIC ACID OR [ REMARK 999 (1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO REMARK 999 [2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE REMARK 999 MODRES: 1GV6 ATL A 5() ALFA-L-LNA REMARK 999 (ALFA-L-RIBO CONFIGURED LOCKED NUCLEIC ACID OR [ REMARK 999 (1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO REMARK 999 [2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE REMARK 999 MODRES: 1GV6 ATL A 6() ALFA-L-LNA REMARK 999 (ALFA-L-RIBO CONFIGURED LOCKED NUCLEIC ACID OR [ REMARK 999 (1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO REMARK 999 [2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE REMARK 999 MODRES: 1GV6 ATL A 8() ALFA-L-LNA REMARK 999 (ALFA-L-RIBO CONFIGURED LOCKED NUCLEIC ACID OR [ REMARK 999 (1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO REMARK 999 [2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE DBREF 1GV6 A 1 10 PDB 1GV6 1GV6 1 10 DBREF 1GV6 B 11 20 PDB 1GV6 1GV6 11 20 SEQRES 1 A 10 DC ATL DG DC ATL ATL DC ATL DG DC SEQRES 1 B 10 DG DC DA DG DA DA DG DC DA DG HET ATL A 2 34 HET ATL A 5 34 HET ATL A 6 34 HET ATL A 8 34 HETNAM ATL [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5- HETNAM 2 ATL DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL HETNAM 3 ATL DIHYDROGEN PHOSPHATE FORMUL 1 ATL 4(C11 H15 N2 O9 P) LINK O3' DC A 1 P ATL A 2 1555 1555 1.62 LINK O3' ATL A 2 P DG A 3 1555 1555 1.61 LINK O3' DC A 4 P ATL A 5 1555 1555 1.62 LINK O3' ATL A 5 P ATL A 6 1555 1555 1.61 LINK O3' ATL A 6 P DC A 7 1555 1555 1.61 LINK O3' DC A 7 P ATL A 8 1555 1555 1.62 LINK O3' ATL A 8 P DG A 9 1555 1555 1.61 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 2 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 - r 25 2 Bytes