Structure of PDB 6ax1 Chain A Binding Site BS01

Receptor Information
>6ax1 Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMG
LDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVF
LLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVL
NLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAV
SRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGA
YHVLHKELPEVTNSVFHEINMWVSQRTATA
Ligand information
Ligand IDC0S
InChIInChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
InChIKeyMQSOFDLFKHBDFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F
ACDLabs 12.01N3(CC(c2nc(c1ccccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O
FormulaC15 H11 F6 N3 O3
Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
ChEMBLCHEMBL4089505
DrugBank
ZINC
PDB chain6ax1 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ax1 Azetidine and Piperidine Carbamates as Efficient, Covalent Inhibitors of Monoacylglycerol Lipase.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		G50 A51 S122 M123 N152
Binding residue
(residue number reindexed from 1)		G33 A34 S105 M106 N135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.42,IC50=0.38nM
BindingDB: IC50=0.380000nM
Enzymatic activity
Enzyme Commision number 3.1.1.23: acylglycerol lipase.
Gene Ontology
Molecular Function
GO:0004622 lysophospholipase activity
GO:0005515 protein binding
GO:0042803 protein homodimerization activity
GO:0047372 monoacylglycerol lipase activity
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0006639 acylglycerol metabolic process
GO:0006954 inflammatory response
GO:0009966 regulation of signal transduction
GO:0016042 lipid catabolic process
GO:0019369 arachidonate metabolic process
GO:0019433 triglyceride catabolic process
GO:0046464 acylglycerol catabolic process
GO:0050727 regulation of inflammatory response
GO:0051930 regulation of sensory perception of pain
GO:0052651 monoacylglycerol catabolic process
GO:2000124 regulation of endocannabinoid signaling pathway
Cellular Component
GO:0005737 cytoplasm
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ax1, PDBe:6ax1, PDBj:6ax1
PDBsum6ax1
PubMed29148769
UniProtQ99685|MGLL_HUMAN Monoglyceride lipase (Gene Name=MGLL)

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