Structure of PDB 3jwe Chain A Binding Site BS01

Receptor Information
>3jwe Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHS
GRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVD
SMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLALPNL
SLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERAL
PKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKE
LPEVTNSVFHEINMWVSQRTA
Ligand information
Ligand IDF4P
InChIInChI=1S/C20H19F2N5O/c21-17-5-1-15(2-6-17)19(16-3-7-18(22)8-4-16)25-9-11-26(12-10-25)20(28)27-14-23-13-24-27/h1-8,13-14,19H,9-12H2
InChIKeyUIOVHJYJUUSVIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(N3CCN(C(c1ccc(F)cc1)c2ccc(F)cc2)CC3)n4ncnc4
OpenEye OEToolkits 1.7.0c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)C(=O)n4cncn4)F
CACTVS 3.352Fc1ccc(cc1)C(N2CCN(CC2)C(=O)n3cncn3)c4ccc(F)cc4
FormulaC20 H19 F2 N5 O
Name1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylcarbonyl)piperazine
ChEMBLCHEMBL1232635
DrugBank
ZINCZINC000058650815
PDB chain3jwe Chain A Residue 314 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jwe Structural basis for human monoglyceride lipase inhibition.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A61 S132 M133 L158 L186 I189 C252 H279
Binding residue
(residue number reindexed from 1)		A46 S117 M118 L143 L152 I155 C218 H245
Annotation score1
Binding affinityBindingDB: IC50=0.900000nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3jwe, PDBe:3jwe, PDBj:3jwe
PDBsum3jwe
PubMed19962385
UniProtQ99685|MGLL_HUMAN Monoglyceride lipase (Gene Name=MGLL)

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