Structure of PDB 6qx2 Chain A Binding Site BS03

Receptor Information
>6qx2 Chain A (length=479) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTP
DKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNF
GSMDGDGAAAMRYTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVL
PARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELM
EDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGRQRIVVT
EIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDA
NASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQKTV
VRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQ
QRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELETILADE
EVLLQLVRDELTEIRDRFGDDRRTEIQLG
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 A 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 R342 P343
Binding residue
(residue number reindexed from 1)		M17 R330 P331
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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