Structure of PDB 8sbq Chain B Binding Site BS01

Receptor Information
>8sbq Chain B (length=277) Species: 1385546 (Staphylococcus aureus USA100-CA-126) [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 IDZUV
InChIInChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1
InChIKeyXPLTVISHLDPSGW-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCO[P](F)(=O)CCCCCCCCCCOC(=O)NCCC#C
CACTVS 3.385CCO[P@](F)(=O)CCCCCCCCCCOC(=O)NCCC#C
OpenEye OEToolkits 2.0.7CCO[P@](=O)(CCCCCCCCCCOC(=O)NCCC#C)F
ACDLabs 12.01FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(CCCCCCCCCCOC(=O)NCCC#C)F
FormulaC17 H31 F N O4 P
Nameethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
ChEMBL
DrugBank
ZINC
PDB chain8sbq 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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PDB8sbq FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, fluorophosphonate JB101 bound
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E157 M160 M177 S178 H257
Binding residue
(residue number reindexed from 1)		E158 M161 M178 S179 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:8sbq, PDBe:8sbq, PDBj:8sbq
PDBsum8sbq
PubMed
UniProtQ2FDS6|Y2518_STAA3 Uncharacterized hydrolase SAUSA300_2518 (Gene Name=SAUSA300_2518)

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