Structure of PDB 8k7p Chain B Binding Site BS01

Receptor Information
>8k7p Chain B (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
WEPGKKVHLVGHSMGGQTIRLMEEFLRNGNKEEIAYHQAHGGEISPLFTG
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 chain8k7p Chain B Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8k7p Crystal structure of Staphylococcus aureus lipase complex with unsaturated petroselinic acid.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		G16 F17 Y32 S116 M117 F178
Binding residue
(residue number reindexed from 1)		G13 F14 Y29 S113 M114 F175
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.3: triacylglycerol lipase.
External links