Structure of PDB 6mhm Chain D Binding Site BS01

Receptor Information
>6mhm Chain D (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CTSIVAEDKKGHLIHGRNMDFGVFLGWNINNDTWVITEQLKPLTVNLDFQ
RNNKTVFKASSFAGYVGMLTGFKPGLFSLTLNERFSINGGYLGILEWILG
KKDAMWIGFLTRTVLENSTSYEEAKNLLTKTKILAPAYFILGGNQSGEGC
VITRDRKESLDVYELDAKQGRWYVVQTNYDRWKHPFFLDDRRTPAKMCLN
RTSQENISFETMYDVLSTKPVLNKLTVYTTLIDVTKGQFETYLRDCPDPC
IGW
Ligand information
Ligand IDJRY
InChIInChI=1S/C7H15NO2/c1-2-3-4-5-6-8-7(9)10/h8H,2-6H2,1H3,(H,9,10)
InChIKeyYAQPZDICKJDHTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCNC(O)=O
ACDLabs 12.01C(=O)(NCCCCCC)O
OpenEye OEToolkits 2.0.6CCCCCCNC(=O)O
FormulaC7 H15 N O2
Namehexylcarbamic acid
ChEMBL
DrugBank
ZINC
PDB chain6mhm Chain D Residue 408 [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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PDB6mhm Molecular Mechanism of Inhibition of Acid Ceramidase by Carmofur.
Resolution2.743 Å
Binding residue
(original residue number in PDB)		C143 M161 F163 E225 N320
Binding residue
(residue number reindexed from 1)		C1 M19 F21 E83 N178
Annotation score2
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.109: sphingomyelin deacylase.
3.5.1.23: ceramidase.
External links
PDB RCSB:6mhm, PDBe:6mhm, PDBj:6mhm
PDBsum6mhm
PubMed30525581
UniProtQ13510|ASAH1_HUMAN Acid ceramidase (Gene Name=ASAH1)

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