Structure of PDB 7zpg Chain A Binding Site BS01

Receptor Information
>7zpg Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRRTPQSIPYQDLPHLVNADGQYLFCRYWAPTGTPKALIFVSHGAGEHSG
RYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDS
MQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESA
TTFKVLAAKVLNSVLPNLSSGPIDSSVLSRNKTEVDIYNSDPLICRAGLK
VCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKS
QDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTA
Ligand information
Ligand IDJQX
InChIInChI=1S/C22H24BrClN2O2/c1-28-20-4-2-3-19(21(20)23)22(27)26-12-11-25-13-16(7-10-18(25)14-26)15-5-8-17(24)9-6-15/h2-6,8-9,16,18H,7,10-14H2,1H3/t16-,18+/m0/s1
InChIKeyBKTASVDLNMGMFP-FUHWJXTLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(cc4)Cl
OpenEye OEToolkits 2.0.7COc1cccc(c1Br)C(=O)N2CCN3CC(CCC3C2)c4ccc(cc4)Cl
CACTVS 3.385COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[CH]3C2)c4ccc(Cl)cc4
FormulaC22 H24 Br Cl N2 O2
Name[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone
ChEMBL
DrugBank
ZINC
PDB chain7zpg 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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PDB7zpg A potent and selective inhibitor for the modulation of MAGL activity in the neurovasculature.
Resolution1.16 Å
Binding residue
(original residue number in PDB)		A51 L148 S155 L214
Binding residue
(residue number reindexed from 1)		A45 L142 S149 L208
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
View graph for
Cellular Component
External links
PDB RCSB:7zpg, PDBe:7zpg, PDBj:7zpg
PDBsum7zpg
PubMed36084029
UniProtQ99685|MGLL_HUMAN Monoglyceride lipase (Gene Name=MGLL)

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