Header list of 1qms.pdb file
Complete list - 8 20 Bytes
HEADER DNA 06-OCT-99 1QMS TITLE HEAD-TO-TAIL DIMER OF CALICHEAMICIN GAMMA-1-I OLIGOSACCHARIDE BOUND TO TITLE 2 DNA DUPLEX, NMR, 9 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*GP*CP*AP*CP*CP*TP*TP*CP*CP*TP*GP*C)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: DNA (5'-D(*GP*CP*AP*GP*GP*AP*AP*GP*GP*TP*GP*C)-3'); COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES; COMPND 9 OTHER_DETAILS: COMPLEXED WITH CALICHEAMICIN HEAD-TO-TAIL DIMER SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; SOURCE 4 ORGANISM_TAXID: 32630; SOURCE 5 MOL_ID: 2; SOURCE 6 SYNTHETIC: YES; SOURCE 7 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; SOURCE 8 ORGANISM_TAXID: 32630 KEYWDS DEOXYRIBONUCLEIC ACID/CALICHEAMICIN, CALICHEAMICIN, HEAD-TO-TAIL KEYWDS 2 DIMER, DNA, MINOR GROOVE BINDING, ANTITUMOR AGENT, LIGAND-DNA KEYWDS 3 COMPLEX, DEOXYRIBONUCLEIC ACID EXPDTA SOLUTION NMR NUMMDL 9 AUTHOR G.BIFULCO,A.GALEONE,K.C.NICOLAOU,W.J.CHAZIN,L.GOMEZ-PALOMA REVDAT 7 08-MAY-19 1QMS 1 REMARK DBREF LINK REVDAT 6 07-MAR-18 1QMS 1 SOURCE JRNL REVDAT 5 27-MAR-13 1QMS 1 REMARK HETNAM SITE REVDAT 4 08-FEB-12 1QMS 1 REMARK VERSN LINK REVDAT 3 24-FEB-09 1QMS 1 VERSN REVDAT 2 04-NOV-99 1QMS 1 HET REVDAT 1 12-OCT-99 1QMS 0 JRNL AUTH G.BIFULCO,A.GALEONE,K.C.NICOLAOU,W.J.CHAZIN,L.GOMEZ-PALOMA JRNL TITL SOLUTION STRUCTURE OF THE COMPLEX BETWEEN THE HEAD-TO-TAIL JRNL TITL 2 DIMER OF CALICHEAMICIN GAMMA-1-I OLIGOSACCHARIDE AND A DNA JRNL TITL 3 DUPLEX CONTAINING D(ACCT) AND D(TCCT) HIGH-AFFINITY BINDING JRNL TITL 4 SITES JRNL REF J.AM.CHEM.SOC. V. 120 7183 1998 JRNL REFN ISSN 0002-7863 JRNL DOI 10.1021/JA973910Y REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER 4.1 REMARK 3 AUTHORS : PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON, REMARK 3 SEIBEL,SINGH,WEINER,KOLLMAN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE REMARK 3 JRNL CITATION ABOVE REMARK 4 REMARK 4 1QMS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-OCT-99. REMARK 100 THE DEPOSITION ID IS D_1290001194. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 0.01 M SODIUM PHOSPHATE BUFFER, REMARK 210 0.01 M SODIUM CHLORIDE, O.0001 M REMARK 210 EDTA REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 5% D2O/95% H2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; TOCSY; 2Q; PE-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : AMBER 4.1 REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 9 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING HOMONUCLEAR 1H NMR DATA 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA 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 1 DA A 3 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 1 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES REMARK 500 1 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 1 DG B 13 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 1 DG B 16 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES REMARK 500 1 DG B 17 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES REMARK 500 1 DT B 22 N1 - C2 - N3 ANGL. DEV. = 3.7 DEGREES REMARK 500 2 DG A 1 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES REMARK 500 2 DA A 3 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 2 DA A 3 C5 - C6 - N6 ANGL. DEV. = -4.9 DEGREES REMARK 500 2 DT A 10 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES REMARK 500 2 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 2 DG B 13 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES REMARK 500 2 DG B 16 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 2 DG B 23 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES REMARK 500 3 DG A 1 C3' - C2' - C1' ANGL. DEV. = -7.4 DEGREES REMARK 500 3 DG A 1 O4' - C1' - N9 ANGL. DEV. = 6.0 DEGREES REMARK 500 3 DT A 7 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES REMARK 500 3 DG A 11 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 3 DG B 13 C3' - C2' - C1' ANGL. DEV. = -7.6 DEGREES REMARK 500 3 DG B 13 O4' - C1' - N9 ANGL. DEV. = 7.1 DEGREES REMARK 500 4 DG A 1 C3' - C2' - C1' ANGL. DEV. = -8.1 DEGREES REMARK 500 4 DG A 1 O4' - C1' - N9 ANGL. DEV. = 6.1 DEGREES REMARK 500 4 DT A 10 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES REMARK 500 4 DG B 13 C3' - C2' - C1' ANGL. DEV. = -7.4 DEGREES REMARK 500 4 DG B 13 O4' - C1' - N9 ANGL. DEV. = 6.8 DEGREES REMARK 500 5 DG A 1 C3' - C2' - C1' ANGL. DEV. = -8.0 DEGREES REMARK 500 5 DG A 1 O4' - C1' - N9 ANGL. DEV. = 6.3 DEGREES REMARK 500 5 DG B 13 C3' - C2' - C1' ANGL. DEV. = -7.5 DEGREES REMARK 500 5 DG B 13 O4' - C1' - N9 ANGL. DEV. = 6.9 DEGREES REMARK 500 5 DG B 16 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES REMARK 500 6 DG A 1 C3' - C2' - C1' ANGL. DEV. = -8.2 DEGREES REMARK 500 6 DG A 1 O4' - C1' - N9 ANGL. DEV. = 6.0 DEGREES REMARK 500 6 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 6 DG B 13 C3' - C2' - C1' ANGL. DEV. = -7.1 DEGREES REMARK 500 6 DG B 13 O4' - C1' - N9 ANGL. DEV. = 7.1 DEGREES REMARK 500 7 DG A 1 C3' - C2' - C1' ANGL. DEV. = -8.0 DEGREES REMARK 500 7 DG A 1 O4' - C1' - N9 ANGL. DEV. = 5.9 DEGREES REMARK 500 7 DA A 3 C5 - C6 - N6 ANGL. DEV. = -5.3 DEGREES REMARK 500 7 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES REMARK 500 7 DG B 13 C3' - C2' - C1' ANGL. DEV. = -7.3 DEGREES REMARK 500 7 DG B 13 O4' - C1' - N9 ANGL. DEV. = 7.3 DEGREES REMARK 500 7 DG B 16 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES REMARK 500 8 DG A 1 C3' - C2' - C1' ANGL. DEV. = -8.0 DEGREES REMARK 500 8 DG A 1 O4' - C1' - N9 ANGL. DEV. = 6.0 DEGREES REMARK 500 8 DA A 3 C5 - C6 - N6 ANGL. DEV. = -4.8 DEGREES REMARK 500 8 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES REMARK 500 8 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES REMARK 500 8 DG B 13 C3' - C2' - C1' ANGL. DEV. = -7.3 DEGREES REMARK 500 8 DG B 13 O4' - C1' - N9 ANGL. DEV. = 6.8 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 57 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 1 DG A 1 0.14 SIDE CHAIN REMARK 500 1 DC A 2 0.07 SIDE CHAIN REMARK 500 1 DT A 10 0.06 SIDE CHAIN REMARK 500 1 DG A 11 0.06 SIDE CHAIN REMARK 500 1 DG B 13 0.11 SIDE CHAIN REMARK 500 1 DC B 14 0.07 SIDE CHAIN REMARK 500 1 DA B 15 0.06 SIDE CHAIN REMARK 500 1 DG B 17 0.08 SIDE CHAIN REMARK 500 1 DA B 18 0.08 SIDE CHAIN REMARK 500 1 DT B 22 0.06 SIDE CHAIN REMARK 500 2 DG A 1 0.14 SIDE CHAIN REMARK 500 2 DC A 2 0.08 SIDE CHAIN REMARK 500 2 DG B 13 0.11 SIDE CHAIN REMARK 500 2 DC B 14 0.06 SIDE CHAIN REMARK 500 2 DA B 15 0.06 SIDE CHAIN REMARK 500 2 DA B 18 0.07 SIDE CHAIN REMARK 500 2 DT B 22 0.10 SIDE CHAIN REMARK 500 2 DG B 23 0.08 SIDE CHAIN REMARK 500 2 DC B 24 0.07 SIDE CHAIN REMARK 500 3 DG A 1 0.10 SIDE CHAIN REMARK 500 3 DC A 2 0.09 SIDE CHAIN REMARK 500 3 DT A 10 0.09 SIDE CHAIN REMARK 500 3 DG A 11 0.06 SIDE CHAIN REMARK 500 3 DG B 13 0.08 SIDE CHAIN REMARK 500 3 DC B 14 0.08 SIDE CHAIN REMARK 500 3 DG B 17 0.09 SIDE CHAIN REMARK 500 3 DA B 18 0.07 SIDE CHAIN REMARK 500 4 DG A 1 0.09 SIDE CHAIN REMARK 500 4 DC A 2 0.09 SIDE CHAIN REMARK 500 4 DT A 7 0.06 SIDE CHAIN REMARK 500 4 DG B 13 0.08 SIDE CHAIN REMARK 500 4 DC B 14 0.08 SIDE CHAIN REMARK 500 4 DA B 15 0.06 SIDE CHAIN REMARK 500 4 DA B 18 0.07 SIDE CHAIN REMARK 500 4 DT B 22 0.17 SIDE CHAIN REMARK 500 5 DG A 1 0.10 SIDE CHAIN REMARK 500 5 DC A 2 0.09 SIDE CHAIN REMARK 500 5 DT A 10 0.09 SIDE CHAIN REMARK 500 5 DG A 11 0.09 SIDE CHAIN REMARK 500 5 DG B 13 0.09 SIDE CHAIN REMARK 500 5 DC B 14 0.08 SIDE CHAIN REMARK 500 5 DG B 17 0.08 SIDE CHAIN REMARK 500 5 DA B 18 0.07 SIDE CHAIN REMARK 500 5 DT B 22 0.10 SIDE CHAIN REMARK 500 5 DG B 23 0.07 SIDE CHAIN REMARK 500 5 DC B 24 0.06 SIDE CHAIN REMARK 500 6 DG A 1 0.11 SIDE CHAIN REMARK 500 6 DC A 2 0.10 SIDE CHAIN REMARK 500 6 DT A 10 0.07 SIDE CHAIN REMARK 500 6 DC A 12 0.06 SIDE CHAIN REMARK 500 REMARK 500 THIS ENTRY HAS 87 PLANE 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 residues CCI B 25 and NBU B 26 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: Binding site for residues NBU B 26 and CCI B 27 DBREF 1QMS A 1 12 PDB 1QMS 1QMS 1 12 DBREF 1QMS B 13 14 PDB 1QMS 1QMS 13 14 SEQRES 1 A 12 DG DC DA DC DC DT DT DC DC DT DG DC SEQRES 1 B 12 DG DC DA DG DG DA DA DG DG DT DG DC HET CCI B 25 120 HET NBU B 26 12 HET CCI B 27 119 HETNAM CCI CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE HETNAM NBU N-BUTANE FORMUL 3 CCI 2(C38 H61 I N2 O17 S) FORMUL 4 NBU C4 H10 LINK O4D CCI B 25 C1 NBU B 26 1555 1555 1.42 LINK CAN CCI B 27 C4 NBU B 26 1555 1555 1.53 SITE 1 AC1 8 DC A 4 DC A 5 DT A 6 DG B 21 SITE 2 AC1 8 DT B 22 DG B 23 DC B 24 CCI B 27 SITE 1 AC2 10 DC A 8 DC A 9 DT A 10 DG A 11 SITE 2 AC2 10 DG B 16 DG B 17 DA B 18 DA B 19 SITE 3 AC2 10 DG B 20 CCI B 25 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 - 8 20 Bytes