Structure of PDB 6qx2 Chain C Binding Site BS03

Receptor Information
>6qx2 Chain C (length=482) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGM
TPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQG
NFGSMDGDGAAAMRYTEARMTKITLELLRDINKDTIDFIDNYDGNEREPS
VLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAE
LMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQR
IVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDV
RKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEH
QKTVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAM
ESLQQRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELETI
LADEEVLLQLVRDELTEIRDRFGDDRRTEIQL
Ligand information
Ligand IDJK8
InChIInChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1
InChIKeyHHSLFPVGKCXEOG-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
CACTVS 3.385NC[C@H](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CN)Oc2c3cc(ccc3on2)c4ccccc4Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](CN)Oc2c3cc(ccc3on2)c4ccccc4Cl
FormulaC21 H17 Cl N2 O2
Name(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
ChEMBLCHEMBL4445556
DrugBank
ZINC
PDB chain6qx2 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qx2 Structure-guided design of antibacterials that allosterically inhibit DNA gyrase.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		M27 M179 I336 R342 L345
Binding residue
(residue number reindexed from 1)		M19 M171 I328 R334 L337
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:0006259 DNA metabolic process
GO:0006265 DNA topological change

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Molecular Function
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Biological Process
External links
PDB RCSB:6qx2, PDBe:6qx2, PDBj:6qx2
PDBsum6qx2
PubMed30962087
UniProtQ99XG5|GYRA_STAAN DNA gyrase subunit A (Gene Name=gyrA)

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