Header list of 1dau.pdb file
Complete list - 16 202 Bytes
HEADER DNA 21-JAN-98 1DAU TITLE ANALOG OF DICKERSON-DREW DNA DODECAMER WITH 6'-ALPHA-METHYL TITLE 2 CARBOCYCLIC THYMIDINES, NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*GP*CP*GP*AP*AP*(T32)P*(T32)P*CP*GP*CP*G)-3'); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS DNA, CARBOCYCLIC, DODECAMER, DEOXYRIBONUCLEIC ACID, MINIMIZED AVERAGE KEYWDS 2 STRUCTURE EXPDTA SOLUTION NMR AUTHOR A.DENISOV,S.BEKIROGLU,T.MALTSEVA,A.SANDSTROM,K.-H.ALTMANN,M.EGLI, AUTHOR 2 J.CHATTOPADHYAYA REVDAT 5 16-FEB-22 1DAU 1 REMARK LINK REVDAT 4 15-SEP-09 1DAU 1 HET HETNAM REVDAT 3 24-FEB-09 1DAU 1 VERSN REVDAT 2 01-APR-03 1DAU 1 JRNL REVDAT 1 27-MAY-98 1DAU 0 JRNL AUTH A.Y.DENISOV,E.V.ZAMARATSKI,T.V.MALTSEVA,A.SANDSTROM, JRNL AUTH 2 S.BEKIROGLU,K.H.ALTMANN,M.EGLI,J.CHATTOPADHYAYA JRNL TITL THE SOLUTION CONFORMATION OF A CARBOCYCLIC ANALOG OF THE JRNL TITL 2 DICKERSON-DREW DODECAMER: COMPARISON WITH ITS OWN X-RAY JRNL TITL 3 STRUCTURE AND THAT OF THE NMR STRUCTURE OF THE NATIVE JRNL TITL 4 COUNTERPART. JRNL REF J.BIOMOL.STRUCT.DYN. V. 16 547 1998 JRNL REFN ISSN 0739-1102 JRNL PMID 10052613 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER REMARK 3 AUTHORS : PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, REMARK 3 FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE REMARK 3 PAPER. REMARK 4 REMARK 4 1DAU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000172716. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX 600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : AURELIA, AMBER, MARDIGRAS REMARK 210 METHOD USED : RESTRAINED MD REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 9 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY, BEST AGREEMENT REMARK 210 WITH NOE VOLUMES 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: 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. = 4.1 DEGREES REMARK 500 DC A 3 O4' - C4' - C3' ANGL. DEV. = 4.0 DEGREES REMARK 500 DG A 4 O4' - C1' - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DA A 6 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES REMARK 500 DC A 9 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES REMARK 500 DG A 10 O4' - C1' - N9 ANGL. DEV. = 5.1 DEGREES REMARK 500 DC A 11 O4' - C4' - C3' ANGL. DEV. = 6.3 DEGREES REMARK 500 DC B 13 O4' - C1' - N1 ANGL. DEV. = 4.1 DEGREES REMARK 500 DC B 15 O4' - C4' - C3' ANGL. DEV. = 4.0 DEGREES REMARK 500 DG B 16 O4' - C1' - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DA B 18 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES REMARK 500 DC B 21 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES REMARK 500 DG B 22 O4' - C1' - N9 ANGL. DEV. = 5.2 DEGREES REMARK 500 DC B 23 O4' - C4' - C3' ANGL. DEV. = 6.3 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2DAU RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE DBREF 1DAU A 1 12 PDB 1DAU 1DAU 1 12 DBREF 1DAU B 13 24 PDB 1DAU 1DAU 13 24 SEQRES 1 A 12 DC DG DC DG DA DA T32 T32 DC DG DC DG SEQRES 1 B 12 DC DG DC DG DA DA T32 T32 DC DG DC DG MODRES 1DAU T32 A 7 DT MODRES 1DAU T32 A 8 DT MODRES 1DAU T32 B 19 DT MODRES 1DAU T32 B 20 DT HET T32 A 7 37 HET T32 A 8 37 HET T32 B 19 37 HET T32 B 20 37 HETNAM T32 6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE FORMUL 1 T32 4(C12 H19 N2 O7 P) LINK O3' DA A 6 P T32 A 7 1555 1555 1.62 LINK O3' T32 A 7 P T32 A 8 1555 1555 1.61 LINK O3' T32 A 8 P DC A 9 1555 1555 1.62 LINK O3' DA B 18 P T32 B 19 1555 1555 1.62 LINK O3' T32 B 19 P T32 B 20 1555 1555 1.61 LINK O3' T32 B 20 P DC B 21 1555 1555 1.62 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 - 16 202 Bytes