Structure of PDB 4gi1 Chain B Binding Site BS01

Receptor Information

>4gi1 Chain B (length=269) Species: 5541 (Thermomyces lanuginosus)

EVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADAT
FLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEI
NDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGA
LATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTN
DIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQP
NIPDIPAHLWYFGLIGTCL

Ligand information

• Ligand ID: 16Y
• InChI: InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)
• InChIKey: UGAGPNKCDRTDHP-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)CCCCCCCCCCCCCCCO
  OpenEye OEToolkits 1.7.6: C(CCCCCCCC(=O)O)CCCCCCCO
  CACTVS 3.370: OCCCCCCCCCCCCCCCC(O)=O
• Formula: C16 H32 O3
• Name: 16-hydroxyhexadecanoic acid
• ChEMBL: CHEMBL4281719
• ZINC: ZINC000003861297
• PDB chain: 4gi1 Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4gi1 Structure of the complex of three phase partition treated lipase from Thermomyces lanuginosa with 16-hydroxypalmitic acid at 2.4 A resolution
• Resolution: 2.43 Å
• Binding residue (original residue number in PDB): D62 T64 R81 S83 R84 W89 N92 L93 N94 H110
• Binding residue (residue number reindexed from 1): D62 T64 R81 S83 R84 W89 N92 L93 N94 H110
• Annotation score: 1

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

External links

• PDB: RCSB:4gi1, PDBe:4gi1, PDBj:4gi1
• PDBsum: 4gi1
• UniProt: O59952|LIP_THELA Lipase (Gene Name=LIP)