Structure of PDB 4uuq Chain A Binding Site BS01

Receptor Information
>4uuq Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHS
GRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVD
SMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPES
ATTFKVLAAKVLNLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGL
KVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAK
SQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTA
Ligand information
Ligand ID64D
InChIInChI=1S/C13H17ClN2O4S/c14-11-1-3-12(4-2-11)21(19,20)15-9-10-5-7-16(8-6-10)13(17)18/h1-4,10,15H,5-9H2,(H,17,18)
InChIKeyCFNWARLITZSZQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)N1CCC(CC1)CN[S](=O)(=O)c2ccc(Cl)cc2
ACDLabs 12.01Clc1ccc(cc1)S(=O)(=O)NCC2CCN(C(=O)O)CC2
OpenEye OEToolkits 1.7.6c1cc(ccc1S(=O)(=O)NCC2CCN(CC2)C(=O)O)Cl
FormulaC13 H17 Cl N2 O4 S
Name4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000222803114
PDB chain4uuq Chain A Residue 1306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uuq Selective Blockade of the Hydrolysis of the Endocannabinoid 2-Arachidonoylglycerol Impairs Learning and Memory Performance While Producing Antinociceptive Activity in Rodents.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		S132 M133 L158 N162 S165 L215 G220 L223 L224 C252
Binding residue
(residue number reindexed from 1)		S117 M118 L143 N147 S150 L200 G205 L208 L209 C237
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.54,IC50=29nM
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:4uuq, PDBe:4uuq, PDBj:4uuq
PDBsum4uuq
PubMed25560837
UniProtQ99685|MGLL_HUMAN Monoglyceride lipase (Gene Name=MGLL)

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