Structure of PDB 5lip Chain A Binding Site BS02

Receptor Information
>5lip 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 IDOCP
InChIInChI=1S/C29H59N2O7P/c1-4-7-10-13-16-19-22-30-28(32)36-25-27(38-29(33)31-23-20-17-14-11-8-5-2)26-37-39(34,35)24-21-18-15-12-9-6-3/h27H,4-26H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t27-/m1/s1
InChIKeyQRWKUAOYWKHOGP-HHHXNRCGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCNC(=O)OC[C@H](CO[P@](O)(=O)CCCCCCCC)OC(=O)NCCCCCCCC
ACDLabs 10.04O=P(O)(OCC(OC(=O)NCCCCCCCC)COC(=O)NCCCCCCCC)CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCNC(=O)OC[C@H](CO[P@](=O)(CCCCCCCC)O)OC(=O)NCCCCCCCC
CACTVS 3.341CCCCCCCCNC(=O)OC[CH](CO[P](O)(=O)CCCCCCCC)OC(=O)NCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCNC(=O)OCC(COP(=O)(CCCCCCCC)O)OC(=O)NCCCCCCCC
FormulaC29 H59 N2 O7 P
NameOCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL ESTER
ChEMBL
DrugBank
ZINCZINC000058632555
PDB chain5lip Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lip Structural basis of the chiral selectivity of Pseudomonas cepacia lipase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G16 L17 Y23 S87 Q88 L164 V266 H286 L287 L293
Binding residue
(residue number reindexed from 1)		G16 L17 Y23 S87 Q88 L164 V266 H286 L287 L293
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:5lip, PDBe:5lip, PDBj:5lip
PDBsum5lip
PubMed9660188
UniProtP22088|LIP_BURCE Triacylglycerol lipase (Gene Name=lip)

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