Header list of 2ge2.pdb file
Complete list - 9 202 Bytes
HEADER DNA 17-MAR-06 2GE2 TITLE SOLUTION STRUCTURE OF THE DUPLEX DNA CONTAINING THE 3-(DEOXYGUANOSIN- TITLE 2 N2-YL)-2-ACETOAMINOFLUORENE COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*CP*GP*TP*AP*CP*GP*CP*AP*TP*GP*C)-3'; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: 5'-D(*GP*CP*AP*TP*GP*CP*GP*TP*AP*CP*G)-3'; COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 SYNTHETIC: YES KEYWDS DNA, ACETYLAMINOFLUOREN (AAF) EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR C.DE LOS SANTOS,T.ZALIZNYAK REVDAT 3 09-MAR-22 2GE2 1 REMARK LINK REVDAT 2 24-FEB-09 2GE2 1 VERSN REVDAT 1 04-JUL-06 2GE2 0 JRNL AUTH T.ZALIZNYAK,R.BONALA,F.JOHNSON,C.DE LOS SANTOS JRNL TITL STRUCTURE AND STABILITY OF DUPLEX DNA CONTAINING THE JRNL TITL 2 3-(DEOXYGUANOSIN-N(2)-YL)-2-ACETYLAMINOFLUORENE JRNL TITL 3 (DG(N(2))-AAF) LESION: A BULKY ADDUCT THAT PERSISTS IN JRNL TITL 4 CELLULAR DNA. JRNL REF CHEM.RES.TOXICOL. V. 19 745 2006 JRNL REFN ISSN 0893-228X JRNL PMID 16780352 JRNL DOI 10.1021/TX060002I REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : FELIX, X-PLOR 3.85 REMARK 3 AUTHORS : BRUNGER ET AL. (X-PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: TOTAL OF 582 NOE-DERIVED INTER-PROTON REMARK 3 DISTANCES WERE RESTRAINED, 72 DIHEDRAL ANGLE RESTRAINTS, 29 REMARK 3 DISTANCE RESTRAINTS FROM HYDROGEN BONDS REMARK 4 REMARK 4 2GE2 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-MAR-06. REMARK 100 THE DEPOSITION ID IS D_1000037003. 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 : 50MM NACL; 50MM NACL REMARK 210 PRESSURE : 1 ATM; 1 ATM REMARK 210 SAMPLE CONTENTS : 0.9MM DUPLEX DNA, 3 REMARK 210 -(DEOXYGUANOSIN-N2-YL)-2ACETYLAMINO-FLUORENE, 25MM PHOSPHATE REMARK 210 BUFFER, 0.5MM EDTA, 50MM NACL, 100% D2O; 0.9MM DUPLEX DNA, 3- REMARK 210 (DEOXYGUANOSIN-N2-YL)-2ACETYLAMINO-FLUORENE, 25MM PHOSPHATE REMARK 210 BUFFER, 0.5MM EDTA, 50MM NACL, 90% H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; P-COSY; DQF REMARK 210 -COSY; NOESYJRHS (H2O) REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.85, VNMR 5.2 REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. 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 LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 DT A 9 C5 DT A 9 C7 0.037 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 DG A 2 C3' - O3' - P ANGL. DEV. = 7.9 DEGREES REMARK 500 DT A 3 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES REMARK 500 DT A 3 C6 - C5 - C7 ANGL. DEV. = -4.5 DEGREES REMARK 500 DA A 4 O4' - C1' - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 DC A 5 O4' - C1' - N1 ANGL. DEV. = 5.3 DEGREES REMARK 500 DC A 5 C3' - O3' - P ANGL. DEV. = 8.0 DEGREES REMARK 500 DG A 6 O4' - C1' - N9 ANGL. DEV. = -6.1 DEGREES REMARK 500 DG A 6 N9 - C4 - C5 ANGL. DEV. = 3.0 DEGREES REMARK 500 DA A 8 O4' - C1' - N9 ANGL. DEV. = 3.6 DEGREES REMARK 500 DG A 10 C3' - O3' - P ANGL. DEV. = 7.9 DEGREES REMARK 500 DC A 11 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES REMARK 500 DG B 1 C3' - O3' - P ANGL. DEV. = 7.4 DEGREES REMARK 500 DT B 4 C6 - C5 - C7 ANGL. DEV. = -4.5 DEGREES REMARK 500 DG B 5 C3' - O3' - P ANGL. DEV. = 9.1 DEGREES REMARK 500 DG B 7 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 DT B 8 C6 - C5 - C7 ANGL. DEV. = -5.2 DEGREES REMARK 500 DG B 11 O4' - C1' - C2' ANGL. DEV. = -5.6 DEGREES REMARK 500 DG B 11 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AFF A 12 DBREF 2GE2 A 1 11 PDB 2GE2 2GE2 1 11 DBREF 2GE2 B 1 11 PDB 2GE2 2GE2 1 11 SEQRES 1 A 11 DC DG DT DA DC DG DC DA DT DG DC SEQRES 1 B 11 DG DC DA DT DG DC DG DT DA DC DG HET AFF A 12 29 HETNAM AFF 2-ACETYLAMINOFLUORENE-3-YL FORMUL 3 AFF C15 H13 N O LINK N2 DG A 6 C3 AFF A 12 1555 1555 1.41 SITE 1 AC1 7 DG A 6 DC A 7 DA A 8 DG B 5 SITE 2 AC1 7 DC B 6 DG B 7 DT B 8 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 - 9 202 Bytes