Header list of 1ac9.pdb file
Complete list - 16 20 Bytes
HEADER DNA 17-FEB-97 1AC9 TITLE SOLUTION STRUCTURE OF A DNA DECAMER CONTAINING THE ANTIVIRAL DRUG TITLE 2 GANCICLOVIR: COMBINED USE OF NMR, RESTRAINED MOLECULAR DYNAMICS, AND TITLE 3 FULL RELAXATION REFINEMENT, 6 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: (CTG-LGP-ATCCAG); COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS DNA DECAMER, DEOXYRIBONUCLEIC ACID, DNA EXPDTA SOLUTION NMR NUMMDL 6 AUTHOR M.FOTI,S.MARSHALKO,E.SCHURTER,S.KUMAR,G.P.BEARDSLEY,B.I.SCHWEITZER REVDAT 3 16-FEB-22 1AC9 1 REMARK LINK REVDAT 2 24-FEB-09 1AC9 1 VERSN REVDAT 1 07-JUL-97 1AC9 0 JRNL AUTH M.FOTI,S.MARSHALKO,E.SCHURTER,S.KUMAR,G.P.BEARDSLEY, JRNL AUTH 2 B.I.SCHWEITZER JRNL TITL SOLUTION STRUCTURE OF A DNA DECAMER CONTAINING THE ANTIVIRAL JRNL TITL 2 DRUG GANCICLOVIR: COMBINED USE OF NMR, RESTRAINED MOLECULAR JRNL TITL 3 DYNAMICS, AND FULL RELAXATION MATRIX REFINEMENT. JRNL REF BIOCHEMISTRY V. 36 5336 1997 JRNL REFN ISSN 0006-2960 JRNL PMID 9154915 JRNL DOI 10.1021/BI962604E REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: SIX TOTAL STRUCTURES DETERMINED (3 FROM REMARK 3 CANONICAL A-TYPE DNA AND 3 FROM CANONICAL B-TYPE DNA). ALL REMARK 3 STRUCTURES WERE GENERATED WITH DIFFERENT STARTING RANDOM NUMBER REMARK 3 SEEDS. STRUCTURES GENERATED FROM A-TYPE: MODELS 1 - 3 STRUCTURES REMARK 3 GENERATED FROM B-TYPE: MOD ELS 4 - 6 REMARK 4 REMARK 4 1AC9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000170646. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; HETEROTOCSY; COSY; REMARK 210 DQFCOSY; HSQC; HMQC 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 : FELIX95.0, X-PLOR REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 6 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 6 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY STRUCTURE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL 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: 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 H61 DA A 5 O4 DT B 16 1.48 REMARK 500 O4 DT A 6 H61 DA B 15 1.48 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 1 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 1 DT A 2 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES REMARK 500 1 DG A 3 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES REMARK 500 1 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 1 DG A 3 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 1 DA A 5 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES REMARK 500 1 DA A 5 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES REMARK 500 1 DC A 8 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES REMARK 500 1 DA A 9 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 1 DA A 9 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES REMARK 500 1 DG A 10 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 1 DG A 10 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 1 DC B 11 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 1 DT B 12 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES REMARK 500 1 DG B 13 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES REMARK 500 1 DG B 13 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 1 DG B 13 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 1 DA B 15 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES REMARK 500 1 DA B 15 N7 - C8 - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 1 DC B 18 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES REMARK 500 1 DA B 19 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 1 DA B 19 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES REMARK 500 1 DG B 20 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES REMARK 500 1 DG B 20 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 1 DG B 20 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES REMARK 500 2 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 2 DT A 2 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 2 DG A 3 O4' - C1' - N9 ANGL. DEV. = 4.4 DEGREES REMARK 500 2 DG A 3 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 2 DA A 5 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES REMARK 500 2 DA A 5 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES REMARK 500 2 DC A 7 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES REMARK 500 2 DC A 8 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES REMARK 500 2 DA A 9 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 2 DA A 9 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 2 DG A 10 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES REMARK 500 2 DG A 10 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 2 DC B 11 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 2 DT B 12 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 2 DG B 13 O4' - C1' - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 2 DG B 13 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 2 DA B 15 O4' - C1' - N9 ANGL. DEV. = 4.4 DEGREES REMARK 500 2 DA B 15 N7 - C8 - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 2 DC B 17 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES REMARK 500 2 DC B 18 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES REMARK 500 2 DA B 19 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 2 DA B 19 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 2 DG B 20 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 DG B 20 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 3 DT A 2 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 153 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL DBREF 1AC9 A 1 10 PDB 1AC9 1AC9 1 10 DBREF 1AC9 B 11 20 PDB 1AC9 1AC9 11 20 SEQRES 1 A 10 DC DT DG LGP DA DT DC DC DA DG SEQRES 1 B 10 DC DT DG LGP DA DT DC DC DA DG MODRES 1AC9 LGP A 4 DG MODRES 1AC9 LGP B 14 DG HET LGP A 4 32 HET LGP B 14 32 HETNAM LGP N9-1-HYDROXY-PROP-2-OXYMETHYL-GUANINE-3'-MONOPHOSPHATE HETSYN LGP LINEAR DECARBON-C2* GUANOSINE-5'-MONOPHOSPHATE FORMUL 1 LGP 2(C9 H14 N5 O7 P) LINK O3' DG A 3 P LGP A 4 1555 1555 1.62 LINK O3' LGP A 4 P DA A 5 1555 1555 1.61 LINK O3' DG B 13 P LGP B 14 1555 1555 1.62 LINK O3' LGP B 14 P DA B 15 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 MODEL 1
Complete list - 16 20 Bytes