Structure of PDB 8k7q Chain A Binding Site BS01

Receptor Information
>8k7q Chain A (length=382) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPLNKYPVVFVHGFLGLVGDNAPALYPNYWGGNKFKVIEELRKQGYNVHQ
ASVSAFGSNYDRAVQLYYYIKGGRVDYGAAHAAKYGHERYGKTYKGIMPN
WEPGKKVHLVGHAMGGQTIRLMEEFLRNGNKEEIAYHQAHGGEISPLFTG
GHNNMVASITTLATPHNGSQAADKFGNTEAVRKIMFALNRFMGNKYSNID
LGLTQWGFKQLPNESYIDYIKRVSKSKIWTSDDNAAYDLTLDGSAKLNNM
TSMNPNITYTTYTGVSSHTGPLGYENPDLGTFFLMDTTSRIIGHDAREEW
RKNDGVVPVISSLHPSNQPFVNVTNNEPATRRGIWQVKPILQGWDHVDFI
GVDFLDFKRKGSELANFYIGIINDLLSVEATE
Ligand information
Ligand ID4I1
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
InChIKeyCNVZJPUDSLNTQU-SEYXRHQNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCC\C=C/CCCCC(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC=CCCCCC(=O)O
CACTVS 3.385CCCCCCCCCCCC=CCCCCC(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCC/C=C\CCCCC(=O)O
FormulaC18 H34 O2
NamePetroselinic acid
ChEMBLCHEMBL3139878
DrugBank
ZINCZINC000008221028
PDB chain8k7q Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k7q Crystal structure of Staphylococcus aureus lipase complex with unsaturated petroselinic acid.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		F17 Y32 A116 M117 F178 L242 H349
Binding residue
(residue number reindexed from 1)		F14 Y29 A113 M114 F175 L239 H346
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.3: triacylglycerol lipase.
External links