Structure of PDB 8g49 Chain A Binding Site BS01

Receptor Information
>8g49 Chain A (length=276) Species: 1385529 (Staphylococcus aureus USA300-CA-263) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METLELQGAKLRYHQVGQGPVLIFIPGANGTGDIFLPLAEQLKDHFTVVA
VDRRDYGESELTEPLPDSASNPDSDYRVKRDAQDIAELAKSLSDEPVYIL
GSSSGSIVAMHVLKDYPEVVKKIAFHEPPINTFLPDSTYWKDKNDDIVHQ
ILTEGLEKGMKTFGETLNIAPIDAKMMSQPADTEEGRIEQYKRTMFWLEF
EIRQYTHSNITLDDFTKYSDKITLLNGTDSRGSFPQDVNFYINKETGIPI
VDIPGGHLGYIQKPEGFADVLLNMWG
Ligand information
Ligand IDYKF
InChIInChI=1S/C23H21N3O5/c1-16-13-18(26(15-27)25-23(29)30-2)11-12-21(16)24-22(28)17-7-6-10-20(14-17)31-19-8-4-3-5-9-19/h3-15H,1-2H3,(H,24,28)(H,25,29)
InChIKeyIFPAECUTANEMNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)NN(C=O)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)c(C)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NC(=O)c2cccc(c2)Oc3ccccc3)N(C=O)NC(=O)OC
ACDLabs 12.01O=C(OC)NN(C=O)c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)c(C)c1
FormulaC23 H21 N3 O5
Namemethyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain8g49 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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PDB8g49 FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, Oxadiazolone compound 3 bound
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A28 N29 S103
Binding residue
(residue number reindexed from 1)		A28 N29 S103
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:8g49, PDBe:8g49, PDBj:8g49
PDBsum8g49
PubMed
UniProtQ2FDS6|Y2518_STAA3 Uncharacterized hydrolase SAUSA300_2518 (Gene Name=SAUSA300_2518)

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