Structure of PDB 2nw6 Chain A Binding Site BS02

Receptor Information
>2nw6 Chain A (length=320) Species: 292 (Burkholderia cepacia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADNYAATRYPIILVHGLTGTDKYAGVLEYWYGIQEDLQQRGATVYVANLS
GFQSDDGPNGRGEQLLAYVKTVLAATGATKVNLVGHSQGGLTSRYVAAVA
PDLVASVTTIGTPHRGSEFADFVQGVLAYDPTGLSSTVIAAFVNVFGILT
SSSNNTNQDALAALKTLTTAQAATYNQNYPSAGLGAPGSCQTGAPTETVG
GNTHLLYSWAGTAIQPTISVFGVTGATDTSTIPLVDPANALDPSTLALFG
TGTVMVNRGSGQNDGVVSKCSALYGQVLSTSYKWNHLDEINQLLGVRGAN
AEDPVAVIRTHANRLKLAGV
Ligand information
Ligand IDPOT
InChIInChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1
InChIKeyYEIXDWIEYXZUBR-MGPLVRAMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(COc1ccccc1)OP(=O)(C)Cl
OpenEye OEToolkits 1.5.0CC[C@@H](COc1ccccc1)O[P@](=O)(C)Cl
CACTVS 3.341CC[C@@H](COc1ccccc1)O[P@](C)(Cl)=O
CACTVS 3.341CC[CH](COc1ccccc1)O[P](C)(Cl)=O
ACDLabs 10.04ClP(=O)(OC(COc1ccccc1)CC)C
FormulaC11 H16 Cl O3 P
Name(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE;
(RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE
ChEMBL
DrugBankDB08419
ZINC
PDB chain2nw6 Chain A Residue 612 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nw6 Combined X-ray diffraction and QM/MM study of the Burkholderia cepacia lipase-catalyzed secondary alcohol esterification
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G16 L17 S87 Q88 A120 H286
Binding residue
(residue number reindexed from 1)		G16 L17 S87 Q88 A120 H286
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L17 S87 Q88 D242 D264 H286 D288 Q292 V296
Catalytic site (residue number reindexed from 1) L17 S87 Q88 D242 D264 H286 D288 Q292 V296
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:2nw6, PDBe:2nw6, PDBj:2nw6
PDBsum2nw6
PubMed18386861
UniProtP22088|LIP_BURCE Triacylglycerol lipase (Gene Name=lip)

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