Structure of PDB 6bq0 Chain A Binding Site BS01

Receptor Information
>6bq0 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 IDE3A
InChIInChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18+
InChIKeyFNIBKVOGYHDUDM-UOIKSKOESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1n2ccc(n2)C3C4C3CN(C4)C(=O)ON5C(=O)CCC5=O)F
ACDLabs 12.01N4(CC3C(c1nn(cc1)c2ccc(cc2)F)C3C4)C(ON5C(CCC5=O)=O)=O
CACTVS 3.385Fc1ccc(cc1)n2ccc(n2)C3[CH]4CN(C[CH]34)C(=O)ON5C(=O)CCC5=O
OpenEye OEToolkits 2.0.6c1cc(ccc1n2ccc(n2)C3[C@H]4[C@@H]3CN(C4)C(=O)ON5C(=O)CCC5=O)F
CACTVS 3.385Fc1ccc(cc1)n2ccc(n2)C3[C@H]4CN(C[C@@H]34)C(=O)ON5C(=O)CCC5=O
FormulaC19 H17 F N4 O4
Name1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
ChEMBLCHEMBL4076777
DrugBank
ZINC
PDB chain6bq0 Chain A Residue 401 [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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PDB6bq0 Discovery of Trifluoromethyl Glycol Carbamates as Potent and Selective Covalent Monoacylglycerol Lipase (MAGL) Inhibitors for Treatment of Neuroinflammation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A51 S122 M123 L176 G177 L241
Binding residue
(residue number reindexed from 1)		A34 S105 M106 L159 G160 L224
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.34,IC50=46nM
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
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Cellular Component
External links
PDB RCSB:6bq0, PDBe:6bq0, PDBj:6bq0
PDBsum6bq0
PubMed29498843
UniProtQ99685|MGLL_HUMAN Monoglyceride lipase (Gene Name=MGLL)

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