Structure of PDB 8tfw Chain B Binding Site BS01

Receptor Information
>8tfw Chain B (length=277) Species: 1385527 (Staphylococcus aureus USA300-0114) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMETLELQGAKLRYHQVGQGPVLIFIPGANGTGDIFLPLAEQLKDHFTVV
AVDRRDYGESELTEPLPDSASNPDSDYRVKRDAQDIAELAKSLSDEPVYI
LGSSSGSIVAMHVLKDYPEVVKKIAFHEPPINTFLPDSTYWKDKNDDIVH
QILTEGLEKGMKTFGETLNIAPIDAKMMSQPADTEEGRIEQYKRTMFWLE
FEIRQYTHSNITLDDFTKYSDKITLLNGTDSRGSFPQDVNFYINKETGIP
IVDIPGGHLGYIQKPEGFADVLLNMWG
Ligand information
Ligand IDZKR
InChIInChI=1S/C5H4BF3O2S/c7-5(8,9)3-1-2-4(12-3)6(10)11/h1-2,10-11H
InChIKeyNHBZQJOZVBHDAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccc(s1)B(O)O
CACTVS 3.385OB(O)c1sc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7B(c1ccc(s1)C(F)(F)F)(O)O
FormulaC5 H4 B F3 O2 S
Name[5-(trifluoromethyl)thiophen-2-yl]boronic acid
ChEMBL
DrugBank
ZINC
PDB chain8tfw Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8tfw FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, boronic acid-based compound N34 bound
Resolution1.93 Å
Binding residue
(original residue number in PDB)		L167 I202 H257
Binding residue
(residue number reindexed from 1)		L168 I203 H258
Annotation score1
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0017171 serine hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:8tfw, PDBe:8tfw, PDBj:8tfw
PDBsum8tfw
PubMed
UniProtQ2FDS6|Y2518_STAA3 Uncharacterized hydrolase SAUSA300_2518 (Gene Name=SAUSA300_2518)

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