Structure of PDB 5ctu Chain B Binding Site BS01

Receptor Information
>5ctu Chain B (length=192) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVTALQVLEGLEAVRKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGY
ANQIEVVIEKDNWIKVTDNGRGIPVDIQGRPAVEVILTSSVVNALSQDLE
VYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTV
YNYETLQQRIRELAFLNKGIQITLRDERDEENVREDSYHYEG
Ligand information
Ligand ID54X
InChIInChI=1S/C10H6N2OS2/c13-9-8-6(7-2-1-3-14-7)4-15-10(8)12-5-11-9/h1-5H,(H,11,12,13)
InChIKeyLFUBTAOTPHKKOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1N=CNc2scc(c3sccc3)c12
OpenEye OEToolkits 1.9.2c1cc(sc1)c2csc3c2C(=O)N=CN3
ACDLabs 12.01O=C1N=CNc2scc(c12)c3cccs3
FormulaC10 H6 N2 O S2
Name5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one
ChEMBLCHEMBL559696
DrugBank
ZINCZINC000018125083
PDB chain5ctu Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ctu Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S1 V2 T3 L5 N54 E58 D81 R84 G85 I86 P87
Binding residue
(residue number reindexed from 1)		S2 V3 T4 L6 N41 E45 D68 R71 G72 I73 P74
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ctu, PDBe:5ctu, PDBj:5ctu
PDBsum5ctu
PubMed26786695
UniProtP0A0K8|GYRB_STAAU DNA gyrase subunit B (Gene Name=gyrB)

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