Structure of PDB 7l50 Chain D Binding Site BS01

Receptor Information
>7l50 Chain D (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWAPTGTPKALIFVSHG
AGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDV
LQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVL
ANPESATTFKVLAAKVSGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCF
GIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDK
TLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRT
Ligand information
Ligand IDXOM
InChIInChI=1S/C18H21ClN2O4/c1-11-2-3-12(4-15(11)19)9-24-14-7-21(8-14)16(22)13-5-18(6-13)10-25-17(23)20-18/h2-4,13-14H,5-10H2,1H3,(H,20,23)/t13-,18+
InChIKeyAKBHYCHPWZPGAH-QGGXVJLZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(CO[CH]2CN(C2)C(=O)[CH]3C[C]4(COC(=O)N4)C3)cc1Cl
ACDLabs 12.01c4(COC3CN(C(=O)C2CC1(COC(=O)N1)C2)C3)ccc(c(c4)Cl)C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cl)COC2CN(C2)C(=O)C3CC4(C3)COC(=O)N4
CACTVS 3.385Cc1ccc(CO[C@H]2CN(C2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)cc1Cl
FormulaC18 H21 Cl N2 O4
Name(2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
ChEMBLCHEMBL4873898
DrugBank
ZINC
PDB chain7l50 Chain D Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7l50 Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G50 A51 E53 R57 H121 S122 M123 Y194 L213 L214 H269 V270
Binding residue
(residue number reindexed from 1)		G50 A51 E53 R57 H121 S122 M123 Y185 L204 L205 H260 V261
Annotation score1
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:7l50, PDBe:7l50, PDBj:7l50
PDBsum7l50
PubMed34328319
UniProtQ99685|MGLL_HUMAN Monoglyceride lipase (Gene Name=MGLL)

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