Structure of PDB 4n8s Chain B Binding Site BS01

Receptor Information
>4n8s Chain B (length=269) Species: 5541 (Thermomyces lanuginosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADAT
FLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEI
NDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGA
LATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTN
DIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQP
NIPDIPAHLWYFGLIGTCL
Ligand information
Ligand IDXXH
InChIInChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKeyBXRFQSNOROATLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=[N+]([O-])c1ccc(C=O)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C=O)[N+](=O)[O-]
CACTVS 3.370[O-][N+](=O)c1ccc(C=O)cc1
FormulaC7 H5 N O3
Name4-nitrobenzaldehyde
ChEMBLCHEMBL164236
DrugBank
ZINCZINC000000164513
PDB chain4n8s Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n8s Crystal Structure of the ternary complex of lipase from Thermomyces lanuginosa with Ethylacetoacetate and P-nitrobenzaldehyde at 2.3 A resolution
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D5 N8 L12 E43 N73
Binding residue
(residue number reindexed from 1)		D5 N8 L12 E43 N73
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
Biological Process
GO:0006629 lipid metabolic process
GO:0016042 lipid catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4n8s, PDBe:4n8s, PDBj:4n8s
PDBsum4n8s
PubMed
UniProtO59952|LIP_THELA Lipase (Gene Name=LIP)

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