Structure of PDB 7l4t Chain A Binding Site BS01

Receptor Information
>7l4t Chain A (length=288) 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
QDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRT
Ligand information
Ligand IDXPD
InChIInChI=1S/C21H20ClFN2O4/c22-16-10-15(23)2-4-18(16)28-11-13-5-7-25(8-6-13)21(27)14-1-3-19-17(9-14)24-20(26)12-29-19/h1-4,9-10,13H,5-8,11-12H2,(H,24,26)
InChIKeyUUUUFICXTVCJQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4cc(OCC3CCN(C(c2cc1NC(=O)COc1cc2)=O)CC3)c(cc4F)Cl
CACTVS 3.385Fc1ccc(OCC2CCN(CC2)C(=O)c3ccc4OCC(=O)Nc4c3)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2
FormulaC21 H20 Cl F N2 O4
Name6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
ChEMBLCHEMBL4870749
DrugBank
ZINC
PDB chain7l4t Chain A Residue 2501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7l4t 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.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A51 E53 H121 S122 M123 L184 Y194 L205 L214 V270
Binding residue
(residue number reindexed from 1)		A45 E47 H115 S116 M117 L178 Y188 L199 L208 V264
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:7l4t, PDBe:7l4t, PDBj:7l4t
PDBsum7l4t
PubMed34328319
UniProtQ99685|MGLL_HUMAN Monoglyceride lipase (Gene Name=MGLL)

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