Structure of PDB 1ex9 Chain A Binding Site BS02

Receptor Information
>1ex9 Chain A (length=285) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STYTQTKYPIVLAHGMLGFDNILGVDYWFGIPSALRRDGAQVYVTEVSQL
DTSEVRGEQLLQQVEEIVALSGQPKVNLIGHSHGGPTIRYVAAVRPDLIA
SATSVGAPHKGSDTADFLRQIPPGSAGEAVLSGLVNSLGALISFLSSGST
GTQNSLGSLESLNSEGAARFNAKYPQGIPTSACGEGAYKVNGVSYYSWSG
SSPLTNFLDPSDAFLGASSLTFKNGTANDGLVGTCSSHLGMVIRDNYRMN
HLDEVNQVFGLTSLFETSPVSVYRQHANRLKNASL
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 chain1ex9 Chain A Residue 382 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ex9 Crystal structure of pseudomonas aeruginosa lipase in the open conformation. The prototype for family I.1 of bacterial lipases.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		G15 M16 L17 S82 H83 S112 H251
Binding residue
(residue number reindexed from 1)		G15 M16 L17 S82 H83 S112 H251
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M16 S82 H83 D209 D229 H251 D253 Q257 L261
Catalytic site (residue number reindexed from 1) M16 S82 H83 D209 D229 H251 D253 Q257 L261
Enzyme Commision number 3.1.1.3: triacylglycerol lipase.
Gene Ontology
Molecular Function
GO:0004806 triacylglycerol lipase activity
GO:0016298 lipase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0015628 protein secretion by the type II secretion system
GO:0016042 lipid catabolic process
GO:0043952 protein transport by the Sec complex
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:1ex9, PDBe:1ex9, PDBj:1ex9
PDBsum1ex9
PubMed10893416
UniProtP26876|LIP_PSEAE Triacylglycerol lipase (Gene Name=lip)

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