Structure of PDB 6dxx Chain C Binding Site BS01

Receptor Information
>6dxx Chain C (length=97) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPPAAPRFNVSLDSVPELRWLPVLRHYDLDLVRAAMAQVIGDRVPKWVHV
LIGKVVLELERFLPQPFTGEIRGMCDFMNLSLADCLLVNLAYESSVF
Ligand information
Ligand IDTON
InChIInChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3
InChIKeyLBCZOTMMGHGTPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCO
FormulaC18 H30 O3
Name2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL
ChEMBLCHEMBL1236356
DrugBank
ZINCZINC000002030966
PDB chain6dxx Chain C Residue 206 [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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PDB6dxx Molecular mechanism of activation of the immunoregulatory amidase NAAA.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W75 L79 S122
Binding residue
(residue number reindexed from 1)		W47 L51 S94
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.23: ceramidase.
3.5.1.60: N-(long-chain-acyl)ethanolamine deacylase.
External links
PDB RCSB:6dxx, PDBe:6dxx, PDBj:6dxx
PDBsum6dxx
PubMed30301806
UniProtQ02083|NAAA_HUMAN N-acylethanolamine-hydrolyzing acid amidase (Gene Name=NAAA)

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