Header list of 1sjl.pdb file
Complete list - 22 201 Bytes
HEADER DNA 22-JUL-97 1SJL TITLE A DUPLEX DNA WITH AN ABASIC SITE IN A DA TRACT, BETA FORM, NMR, TITLE 2 MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*GP*CP*AP*AP*AP*AP*AP*TP*GP*CP*G)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: DNA (5'-D(*CP*GP*CP*AP*TP*TP*(AAB)P*TP*TP*GP*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 DUPLEX DNA WITH AN ABASIC SITE IN A DA TRACT, DAMAGED DNA, AT TRACT KEYWDS 2 DNA, DEOXYRIBONUCLEIC ACID, DNA EXPDTA SOLUTION NMR AUTHOR K.Y.WANG,S.A.PARKER,I.GOLJER,P.H.BOLTON REVDAT 3 30-JUL-14 1SJL 1 HETNAM VERSN REVDAT 2 24-FEB-09 1SJL 1 VERSN REVDAT 1 03-DEC-97 1SJL 0 JRNL AUTH K.Y.WANG,S.A.PARKER,I.GOLJER,P.H.BOLTON JRNL TITL SOLUTION STRUCTURE OF A DUPLEX DNA WITH AN ABASIC SITE IN A JRNL TITL 2 DA TRACT. JRNL REF BIOCHEMISTRY V. 36 11629 1997 JRNL REFN ISSN 0006-2960 JRNL PMID 9305952 JRNL DOI 10.1021/BI971464L 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: NULL REMARK 4 REMARK 4 1SJL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 6 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THIS IS THE AVERAGE OF SIX STRUCTURES CALCULATED AT 2PS REMARK 210 INTERVALS FROM 70 PICOSECONDS TO 80 PICOSECONDS DURING RESTRAINED REMARK 210 MOLECULAR DYNAMICS. 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 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME; REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 470 RES CSSEQI ATOMS REMARK 470 AAB B 19 O3P 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 7 O4 DT B 18 1.53 REMARK 500 H61 DA A 5 O4 DT B 20 1.54 REMARK 500 O4 DT A 9 H61 DA B 16 1.55 REMARK 500 H61 DA A 8 O4 DT B 17 1.55 REMARK 500 H61 DA A 4 O4 DT B 21 1.55 REMARK 500 H61 DA A 6 O1' AAB B 19 1.60 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 DC A 1 O5' DC A 1 C5' -0.891 REMARK 500 DC A 1 C5' DC A 1 C4' -0.092 REMARK 500 DC A 1 N3 DC A 1 C4 -0.042 REMARK 500 DG A 2 P DG A 2 OP1 -0.170 REMARK 500 DG A 2 P DG A 2 OP2 -0.163 REMARK 500 DG A 2 P DG A 2 O5' -0.192 REMARK 500 DA A 8 P DA A 8 OP1 -0.146 REMARK 500 DA A 8 P DA A 8 OP2 -0.120 REMARK 500 DA A 8 P DA A 8 O5' -0.144 REMARK 500 DG A 10 P DG A 10 O5' -0.062 REMARK 500 DG A 10 O5' DG A 10 C5' -0.189 REMARK 500 DG A 12 O3' DG A 12 C3' -0.038 REMARK 500 DA B 16 P DA B 16 O5' -0.064 REMARK 500 DT B 21 C5' DT B 21 C4' -0.067 REMARK 500 DG B 22 P DG B 22 OP1 -0.409 REMARK 500 DG B 22 P DG B 22 OP2 -0.397 REMARK 500 DG B 22 P DG B 22 O5' -0.202 REMARK 500 DG B 22 C5' DG B 22 C4' -0.077 REMARK 500 DG B 22 O3' DG B 22 C3' -0.065 REMARK 500 DT B 21 O3' DG B 22 P -0.148 REMARK 500 DG B 22 O3' DC B 23 P -0.074 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 DC A 1 O5' - C5' - C4' ANGL. DEV. = 30.8 DEGREES REMARK 500 DC A 1 O4' - C4' - C3' ANGL. DEV. = 4.7 DEGREES REMARK 500 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 DC A 1 N1 - C2 - O2 ANGL. DEV. = 4.4 DEGREES REMARK 500 DC A 1 N3 - C2 - O2 ANGL. DEV. = -4.8 DEGREES REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 5.2 DEGREES REMARK 500 DC A 1 C3' - O3' - P ANGL. DEV. = 9.7 DEGREES REMARK 500 DC A 3 N1 - C2 - O2 ANGL. DEV. = 4.0 DEGREES REMARK 500 DG A 2 C3' - O3' - P ANGL. DEV. = 7.4 DEGREES REMARK 500 DC A 3 C3' - O3' - P ANGL. DEV. = 8.7 DEGREES REMARK 500 DA A 4 C3' - O3' - P ANGL. DEV. = 10.6 DEGREES REMARK 500 DA A 6 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 DA A 5 C3' - O3' - P ANGL. DEV. = 7.7 DEGREES REMARK 500 DA A 7 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 DA A 8 P - O5' - C5' ANGL. DEV. = 15.4 DEGREES REMARK 500 DA A 8 O4' - C1' - N9 ANGL. DEV. = 6.1 DEGREES REMARK 500 DA A 7 C3' - O3' - P ANGL. DEV. = 8.6 DEGREES REMARK 500 DT A 9 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES REMARK 500 DA A 8 C3' - O3' - P ANGL. DEV. = 8.9 DEGREES REMARK 500 DG A 10 P - O5' - C5' ANGL. DEV. = 19.8 DEGREES REMARK 500 DG A 10 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES REMARK 500 DG A 10 C3' - O3' - P ANGL. DEV. = 13.1 DEGREES REMARK 500 DG A 12 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 DC B 13 C3' - C2' - C1' ANGL. DEV. = 7.3 DEGREES REMARK 500 DC B 13 N1 - C2 - O2 ANGL. DEV. = 3.9 DEGREES REMARK 500 DC B 13 N3 - C2 - O2 ANGL. DEV. = -4.6 DEGREES REMARK 500 DG B 14 O4' - C4' - C3' ANGL. DEV. = 4.4 DEGREES REMARK 500 DG B 14 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES REMARK 500 DC B 15 O4' - C4' - C3' ANGL. DEV. = 4.1 DEGREES REMARK 500 DG B 14 C3' - O3' - P ANGL. DEV. = 13.6 DEGREES REMARK 500 DA B 16 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES REMARK 500 DT B 17 O4' - C4' - C3' ANGL. DEV. = 4.7 DEGREES REMARK 500 DA B 16 C3' - O3' - P ANGL. DEV. = 9.0 DEGREES REMARK 500 DT B 18 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES REMARK 500 DT B 17 C3' - O3' - P ANGL. DEV. = 7.3 DEGREES REMARK 500 DT B 20 P - O5' - C5' ANGL. DEV. = 9.8 DEGREES REMARK 500 DT B 21 O5' - C5' - C4' ANGL. DEV. = 17.8 DEGREES REMARK 500 DT B 21 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES REMARK 500 DT B 20 C3' - O3' - P ANGL. DEV. = 8.6 DEGREES REMARK 500 DG B 22 O5' - C5' - C4' ANGL. DEV. = 17.8 DEGREES REMARK 500 DG B 22 O4' - C4' - C3' ANGL. DEV. = 5.9 DEGREES REMARK 500 DG B 22 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 DT B 21 C3' - O3' - P ANGL. DEV. = 20.8 DEGREES REMARK 500 DG B 22 O3' - P - O5' ANGL. DEV. = 14.4 DEGREES REMARK 500 DC B 23 O4' - C1' - N1 ANGL. DEV. = 7.5 DEGREES REMARK 500 DC B 23 N1 - C2 - O2 ANGL. DEV. = 4.2 DEGREES REMARK 500 DG B 22 C3' - O3' - P ANGL. DEV. = 23.9 DEGREES REMARK 500 DC B 23 C3' - O3' - P ANGL. DEV. = 7.8 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1SJK RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE DBREF 1SJL A 1 12 PDB 1SJL 1SJL 1 12 DBREF 1SJL B 13 24 PDB 1SJL 1SJL 13 24 SEQRES 1 A 12 DC DG DC DA DA DA DA DA DT DG DC DG SEQRES 1 B 12 DC DG DC DA DT DT AAB DT DT DG DC DG HET AAB B 19 20 HETNAM AAB 2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE HETSYN AAB ABASIC DEOXYRIBOSE FORMUL 2 AAB C5 H11 O7 P LINK O3' AAB B 19 P DT B 20 1555 1555 1.58 LINK P AAB B 19 O3' DT B 18 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 - 22 201 Bytes