Structure of PDB 4hxz Chain B Binding Site BS01

Receptor Information
>4hxz Chain B (length=284) Species: 376619 (Francisella tularensis subsp. holarctica LVS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSIEVLTGLDPVKKRPGMYTNIENPNHLIQEIIDNSVDEVLAGFASKINI
TLYEDNSIEVADDGRGMPVDIHPEHKMSGIELIMTKLHSGGKFSNHGVGV
SVVNALSTRLEAEIKRDGNVYHIVFEDGFKTKDLEIIDNVGKKNTGTKIR
FWPNKKYFDDIKVNFKALKNLLEAKAILCKALTIKYSNEIKKEKLTWHFE
TGLKGYLDHKETLPAEPFIIDNFSNGDSYLDAVFCWNSYVNLIPTPQDGT
HVTGLKNAQLNYVISVKITNPTKEKLSNKDVTNF
Ligand information
Ligand ID19Y
InChIInChI=1S/C15H14N4O2S/c1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h4-8H,3H2,1-2H3,(H,17,18,19)
InChIKeyLEMXQPJEGCAOFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O
CACTVS 3.370CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
FormulaC15 H14 N4 O2 S
Name6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
ChEMBLCHEMBL2331853
DrugBank
ZINCZINC000095588400
PDB chain4hxz Chain B Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hxz Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I38 N41 E45 D68 R71 G72 M73 P74 V115 T162 I164
Binding residue
(residue number reindexed from 1)		I32 N35 E39 D62 R65 G66 M67 P68 V100 T147 I149
Annotation score1
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003918 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
GO:0005524 ATP binding
Biological Process
GO:0006265 DNA topological change
Cellular Component
GO:0005694 chromosome

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Biological Process
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Cellular Component
External links
PDB RCSB:4hxz, PDBe:4hxz, PDBj:4hxz
PDBsum4hxz
PubMed23352267
UniProtA0A0J9WZF0|PARE_FRATH DNA topoisomerase 4 subunit B (Gene Name=parE)

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