Structure of PDB 8t88 Chain A Binding Site BS02

Receptor Information
>8t88 Chain A (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 IDYW0
InChIInChI=1S/C20H27N3O4/c1-3-4-5-6-7-8-9-10-11-19(25)21-17-12-14-18(15-13-17)23(16-24)22-20(26)27-2/h1,12-16H,4-11H2,2H3,(H,21,25)(H,22,26)
InChIKeyDVKLBCMFIZWEBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)NN(C=O)c1ccc(cc1)NC(=O)CCCCCCCCC#C
CACTVS 3.385COC(=O)NN(C=O)c1ccc(NC(=O)CCCCCCCCC#C)cc1
ACDLabs 12.01C#CCCCCCCCCC(=O)Nc1ccc(cc1)N(NC(=O)OC)C=O
FormulaC20 H27 N3 O4
Namemethyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain8t88 Chain B 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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PDB8t88 Development of Oxadiazolone Activity-Based Probes Targeting FphE for Specific Detection of Staphylococcus aureus Infections.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		T153 L156 E157 M160 F163 L167 M177 Q190 Y191 T194 W197 H257
Binding residue
(residue number reindexed from 1)		T154 L157 E158 M161 F164 L168 M178 Q191 Y192 T195 W198 H258
Annotation score1
Enzymatic activity
Enzyme Commision number 3.-.-.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0017171 serine hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:8t88, PDBe:8t88, PDBj:8t88
PDBsum8t88
PubMed38411555
UniProtQ2FDS6|Y2518_STAA3 Uncharacterized hydrolase SAUSA300_2518 (Gene Name=SAUSA300_2518)

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