Structure of PDB 8ptq Chain A Binding Site BS01

Receptor Information
>8ptq 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]
SPRRTPQSIPYQDLPHLVNADGQYLFCRYWAPTGTPKALIFVSHGAGEHS
GRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVD
SMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPES
ATTFKVLAAKVGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLN
AVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYE
GAYHVLHKELPEVTNSVFHEINMWVSQRTA
Ligand information
Ligand IDEJI
InChIInChI=1S/C23H23FN2O4/c1-30-23(29)17-4-2-16(3-5-17)21-20(15-6-8-18(24)9-7-15)22(28)26(21)19-10-12-25(14-27)13-11-19/h2-9,14,19-21H,10-13H2,1H3/t20-,21+/m1/s1
InChIKeyWIVVLBDUDQXNLC-RTWAWAEBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4)F
CACTVS 3.385COC(=O)c1ccc(cc1)[CH]2[CH](C(=O)N2C3CCN(CC3)C=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1)C2C(C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4)F
FormulaC23 H23 F N2 O4
Namemethyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate
ChEMBL
DrugBank
ZINC
PDB chain8ptq 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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PDB8ptq Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		A51 S122 M123 F159 I179 G210 L213 R240 L241
Binding residue
(residue number reindexed from 1)		A46 S117 M118 F154 I164 G195 L198 R225 L226
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:8ptq, PDBe:8ptq, PDBj:8ptq
PDBsum8ptq
PubMed38241614
UniProtQ99685|MGLL_HUMAN Monoglyceride lipase (Gene Name=MGLL)

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