Structure of PDB 2w22 Chain A Binding Site BS03

Receptor Information
>2w22 Chain A (length=388) Species: 33938 (Geobacillus thermocatenulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASPRANDAPIVLLHGFTGWGREEMLGFKYWGGVRGDIEQWLNDNGYRTYT
LAVGPLSSNWDRACEAYAQLVGGTVDYGAAHAAKHGHARFGRTYPGLLPE
LKRGGRVHIIAHSQGGQTARMLVSLLENGSQEEREYAKAHNVSLSPLFEG
GHHFVLSVTTIATPHDGTTLVNMVDFTDRFFDLQKAVLKAAAVASNVPYT
SQVYDFKLDQWGLRRQPGESFDHYFERLKRSPVWTSTDTARYDLSIPGAE
KLNQWVQASPNTYYLSFSTERTHRGALTGNYYPELGMNAFSAVVCAPFLG
SYRNEALGIDDRWLENDGIVNTVSMNGPKRGSSDRIVPYDGTLKKGVWND
MGTYNVDHLEVIGVDPNPSFDIRAFYLRLAEQLASLRP
Ligand information
Ligand IDEGC
InChIInChI=1S/C32H58O10/c1-31(2,3)28-32(4,5)29-6-8-30(9-7-29)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33/h6-9,33H,10-28H2,1-5H3
InChIKeyVJYAJQFKKLYARJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCO
FormulaC32 H58 O10
Name2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL;
TRITON X-100
ChEMBL
DrugBank
ZINCZINC000039470915
PDB chain2w22 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w22 Activation of bacterial thermoalkalophilic lipases is spurred by dramatic structural rearrangements.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F17 L57 S114 L184 Q185 V188 L189 T240
Binding residue
(residue number reindexed from 1)		F16 L56 S113 L183 Q184 V187 L188 T239
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.3: triacylglycerol lipase.
Gene Ontology
Molecular Function
GO:0004806 triacylglycerol lipase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0016042 lipid catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2w22, PDBe:2w22, PDBj:2w22
PDBsum2w22
PubMed19056729
UniProtQ59260

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