Header list of 1fj5.pdb file
Complete list - 23 20 Bytes
HEADER DNA 07-AUG-00 1FJ5 TITLE TAMOXIFEN-DNA ADDUCT COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: TAMOXIFEN COVALENTLY ATTACHED TO N2 OF THE RESIDUE G6 COMPND 6 OF CHAIN A; COMPND 7 MOL_ID: 2; COMPND 8 MOLECULE: DNA (5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3'); COMPND 9 CHAIN: B; COMPND 10 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 SYNTHETIC: YES KEYWDS COVALENT DNA-TAMOXIFEN COMPLEX; GROOVE BINDING; LOCALIZED HELICAL KEYWDS 2 PERTURBATION; WIDENED MINOR GROOVE, DNA EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR S.SHIMOTAKAHARA,A.GORIN,A.KOLBANOVSKIY,A.KETTANI,B.E.HINGERTY,S.AMIN, AUTHOR 2 S.BROYDE,N.GEACINTOV,D.J.PATEL REVDAT 4 23-FEB-22 1FJ5 1 REMARK LINK REVDAT 3 24-FEB-09 1FJ5 1 VERSN REVDAT 2 01-APR-03 1FJ5 1 JRNL REVDAT 1 11-SEP-00 1FJ5 0 JRNL AUTH S.SHIMOTAKAHARA,A.GORIN,A.KOLBANOVSKIY,A.KETTANI, JRNL AUTH 2 B.E.HINGERTY,S.AMIN,S.BROYDE,N.GEACINTOV,D.J.PATEL JRNL TITL ACCOMODATION OF S-CIS-TAMOXIFEN-N(2)-GUANINE ADDUCT WITHIN A JRNL TITL 2 BENT AND WIDENED DNA MINOR GROOVE. JRNL REF J.MOL.BIOL. V. 302 377 2000 JRNL REFN ISSN 0022-2836 JRNL PMID 10970740 JRNL DOI 10.1006/JMBI.2000.4071 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : VNMR 98.0, X-PLOR 3.814 REMARK 3 AUTHORS : VARIAN (VNMR), BRUNGER (X-PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1FJ5 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-AUG-00. REMARK 100 THE DEPOSITION ID IS D_1000011631. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 273; 293 REMARK 210 PH : 6.8; 6.8 REMARK 210 IONIC STRENGTH : 100 MM NACL, 5MM PHOSPHATE; 100 REMARK 210 MM NACL, 5MM PHOSPHATE REMARK 210 PRESSURE : 1 ATM; 1 ATM REMARK 210 SAMPLE CONTENTS : ANNEALED MODIFIED DUPLEX, 100 MM REMARK 210 NACL, 5MM PHOSPHATE, H2O; REMARK 210 ANNEALED MODIFIED DUPLEX, 100 MM REMARK 210 NACL, 5MM PHOSPHATE, D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; TOCSY; 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 : X-PLOR 3.814 REMARK 210 METHOD USED : SIMULATED ANNEALING WITH TORSION REMARK 210 SPACE MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 40 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH FAVORABLE NON REMARK 210 -BOND ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 REMARK 500 REMARK: NULL 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 1 DT A 4 C5 DT A 4 C7 0.043 REMARK 500 1 DT B 14 C5 DT B 14 C7 0.044 REMARK 500 2 DA A 3 C5' DA A 3 C4' -0.081 REMARK 500 2 DT A 4 C5 DT A 4 C7 0.037 REMARK 500 2 DT B 14 C5 DT B 14 C7 0.050 REMARK 500 3 DT A 4 C5 DT A 4 C7 0.049 REMARK 500 3 DT A 8 C5 DT A 8 C7 0.043 REMARK 500 3 DT B 14 C5 DT B 14 C7 0.048 REMARK 500 3 DT B 20 C6 DT B 20 N1 -0.052 REMARK 500 4 DT A 4 C5 DT A 4 C7 0.046 REMARK 500 4 DT B 14 C5 DT B 14 C7 0.045 REMARK 500 5 DT A 4 C5 DT A 4 C7 0.043 REMARK 500 5 DT A 8 C5 DT A 8 C7 0.041 REMARK 500 6 DT A 4 C5 DT A 4 C7 0.048 REMARK 500 6 DT B 14 C5 DT B 14 C7 0.056 REMARK 500 7 DT A 4 C5 DT A 4 C7 0.053 REMARK 500 7 DT B 14 C5 DT B 14 C7 0.045 REMARK 500 8 DT A 4 C5 DT A 4 C7 0.041 REMARK 500 8 DT A 8 C5 DT A 8 C7 0.038 REMARK 500 8 DA A 9 C3' DA A 9 C2' -0.049 REMARK 500 8 DT B 20 C6 DT B 20 N1 -0.049 REMARK 500 9 DT A 4 C5 DT A 4 C7 0.043 REMARK 500 9 DT B 14 C5 DT B 14 C7 0.047 REMARK 500 10 DA A 3 C5' DA A 3 C4' -0.080 REMARK 500 10 DT A 4 C5 DT A 4 C7 0.042 REMARK 500 10 DT A 8 C5 DT A 8 C7 0.037 REMARK 500 10 DT B 14 C5 DT B 14 C7 0.047 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 DA A 3 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES REMARK 500 1 DA A 3 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES REMARK 500 1 DA A 3 C3' - O3' - P ANGL. DEV. = 7.7 DEGREES REMARK 500 1 DC A 5 C1' - O4' - C4' ANGL. DEV. = -6.8 DEGREES REMARK 500 1 DC A 5 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES REMARK 500 1 DG A 6 O4' - C1' - N9 ANGL. DEV. = -6.9 DEGREES REMARK 500 1 DC A 7 C4' - C3' - C2' ANGL. DEV. = -4.6 DEGREES REMARK 500 1 DC A 7 O4' - C1' - N1 ANGL. DEV. = -5.5 DEGREES REMARK 500 1 DT A 8 C4' - C3' - C2' ANGL. DEV. = -4.7 DEGREES REMARK 500 1 DT A 8 O4' - C1' - C2' ANGL. DEV. = -5.2 DEGREES REMARK 500 1 DT A 8 O4' - C1' - N1 ANGL. DEV. = 10.7 DEGREES REMARK 500 1 DA A 9 N1 - C6 - N6 ANGL. DEV. = -3.8 DEGREES REMARK 500 1 DC A 10 C1' - O4' - C4' ANGL. DEV. = -6.6 DEGREES REMARK 500 1 DC A 10 O4' - C1' - C2' ANGL. DEV. = -7.0 DEGREES REMARK 500 1 DC A 10 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 1 DC A 11 O4' - C1' - N1 ANGL. DEV. = -9.3 DEGREES REMARK 500 1 DG B 13 O4' - C1' - C2' ANGL. DEV. = -8.7 DEGREES REMARK 500 1 DT B 14 C4' - C3' - C2' ANGL. DEV. = -6.2 DEGREES REMARK 500 1 DA B 15 O4' - C1' - N9 ANGL. DEV. = -5.5 DEGREES REMARK 500 1 DG B 16 O4' - C1' - C2' ANGL. DEV. = -5.4 DEGREES REMARK 500 1 DG B 16 O4' - C1' - N9 ANGL. DEV. = 9.5 DEGREES REMARK 500 1 DC B 17 C3' - C2' - C1' ANGL. DEV. = -5.2 DEGREES REMARK 500 1 DG B 18 C3' - C2' - C1' ANGL. DEV. = -5.1 DEGREES REMARK 500 1 DG B 18 O4' - C1' - C2' ANGL. DEV. = -5.5 DEGREES REMARK 500 1 DG B 18 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 1 DA B 19 O4' - C1' - N9 ANGL. DEV. = -6.3 DEGREES REMARK 500 1 DA B 19 C3' - O3' - P ANGL. DEV. = 8.2 DEGREES REMARK 500 1 DT B 20 N1 - C1' - C2' ANGL. DEV. = 9.6 DEGREES REMARK 500 1 DT B 20 O4' - C1' - N1 ANGL. DEV. = 5.9 DEGREES REMARK 500 1 DT B 20 C4 - C5 - C7 ANGL. DEV. = 4.7 DEGREES REMARK 500 1 DT B 20 C6 - C5 - C7 ANGL. DEV. = -6.4 DEGREES REMARK 500 1 DT B 20 C3' - O3' - P ANGL. DEV. = 8.6 DEGREES REMARK 500 1 DG B 21 C3' - C2' - C1' ANGL. DEV. = -5.0 DEGREES REMARK 500 1 DG B 21 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES REMARK 500 1 DG B 22 O4' - C4' - C3' ANGL. DEV. = -2.9 DEGREES REMARK 500 2 DC A 2 O4' - C1' - N1 ANGL. DEV. = -4.2 DEGREES REMARK 500 2 DA A 3 C1' - O4' - C4' ANGL. DEV. = -8.3 DEGREES REMARK 500 2 DA A 3 O4' - C1' - N9 ANGL. DEV. = -9.0 DEGREES REMARK 500 2 DT A 4 C4' - C3' - C2' ANGL. DEV. = -4.6 DEGREES REMARK 500 2 DT A 4 O4' - C1' - C2' ANGL. DEV. = -6.0 DEGREES REMARK 500 2 DC A 5 C3' - C2' - C1' ANGL. DEV. = -5.6 DEGREES REMARK 500 2 DC A 5 O4' - C1' - C2' ANGL. DEV. = -5.8 DEGREES REMARK 500 2 DC A 5 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES REMARK 500 2 DC A 7 O4' - C1' - N1 ANGL. DEV. = -7.7 DEGREES REMARK 500 2 DT A 8 C4' - C3' - C2' ANGL. DEV. = -4.4 DEGREES REMARK 500 2 DT A 8 C3' - C2' - C1' ANGL. DEV. = -5.1 DEGREES REMARK 500 2 DT A 8 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES REMARK 500 2 DC A 10 O4' - C1' - C2' ANGL. DEV. = -6.9 DEGREES REMARK 500 2 DC A 10 O4' - C1' - N1 ANGL. DEV. = 7.2 DEGREES REMARK 500 2 DC A 10 N1 - C2 - O2 ANGL. DEV. = 3.9 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 347 ANGLE DEVIATIONS. 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 TAX A 23 DBREF 1FJ5 A 1 11 PDB 1FJ5 1FJ5 1 11 DBREF 1FJ5 B 12 22 PDB 1FJ5 1FJ5 12 22 SEQRES 1 A 11 DC DC DA DT DC DG DC DT DA DC DC SEQRES 1 B 11 DG DG DT DA DG DC DG DA DT DG DG HET TAX A 23 57 HETNAM TAX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N- HETNAM 2 TAX DIMETHYLETHANAMINIUM HETSYN TAX CIS FORM OF TAMOXIFEN FORMUL 3 TAX C26 H30 N O 1+ LINK N2 DG A 6 CA TAX A 23 1555 1555 1.40 SITE 1 AC1 8 DG A 6 DC A 7 DT A 8 DG B 16 SITE 2 AC1 8 DC B 17 DG B 18 DA B 19 DT B 20 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 - 23 20 Bytes