Structure of PDB 3pe6 Chain A Binding Site BS01

Receptor Information
>3pe6 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 IDZYH
InChIInChI=1S/C25H30N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h4,7-10,15,18,20H,1-3,5-6,11-14,16-17H2
InChIKeyIABLYMUVWHQTGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(N1CC(C1)N2CCN(CC2)c3ncccn3)c4ccc5nc(oc5c4)C6CCCCC6
ACDLabs 12.01O=C(c1ccc2nc(oc2c1)C3CCCCC3)N6CC(N5CCN(c4ncccn4)CC5)C6
OpenEye OEToolkits 1.7.0c1cnc(nc1)N2CCN(CC2)C3CN(C3)C(=O)c4ccc5c(c4)oc(n5)C6CCCCC6
FormulaC25 H30 N6 O2
Name(2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone
ChEMBLCHEMBL1615314
DrugBank
ZINCZINC000064746721
PDB chain3pe6 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pe6 Crystal structure of a soluble form of human monoglyceride lipase in complex with an inhibitor at 1.35 A resolution.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		G50 A51 E53 S122 M123 S181 S185 Y194 L214 L241 V270
Binding residue
(residue number reindexed from 1)		G44 A45 E47 S116 M117 S175 S179 Y188 L208 L235 V264
Annotation score1
Binding affinityBindingDB: IC50=10.0nM
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:3pe6, PDBe:3pe6, PDBj:3pe6
PDBsum3pe6
PubMed21308848
UniProtQ99685|MGLL_HUMAN Monoglyceride lipase (Gene Name=MGLL)

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