Structure of PDB 8sbq Chain B Binding Site BS02

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 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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PDB8sbq FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, fluorophosphonate JB101 bound
Resolution1.5 Å
Binding residue
(original residue number in PDB)		A28 S103 S104
Binding residue
(residue number reindexed from 1)		A29 S104 S105
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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