Structure of PDB 6mrg Chain A Binding Site BS01

Receptor Information
>6mrg Chain A (length=543) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQ
LVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQ
GLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVP
FVHTNVPQSMFSYDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSP
LGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLG
PMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYE
TDNYTMPSPAMRRALIETKQRLEAAGHTLIPFLPNNIPYALEVLSTGGLF
SDGGRSFLQNFKGDFVDPCLGDLILILRLPSWFKRLLSLLLKPLFPRLAA
FLNNMRPRSAEKLWKLQHEIEMYRQSVIAQWKAMNLDVLLTPMLGPALDL
NTPGRATGAVSYTMLYNCLDFPAGVVPVTTVTAEDDAQMELYKGYFGDIW
DIILKKAMKNSVGLPVAVQCVALPWQEELCLRFMREVEQLMTP
Ligand information
Ligand IDJXV
InChIInChI=1S/C20H19N3O3/c24-17(14-4-2-1-3-5-14)12-21-20-11-16(22-13-23-20)15-6-7-18-19(10-15)26-9-8-25-18/h1-7,10-11,13,17,24H,8-9,12H2,(H,21,22,23)/t17-/m0/s1
InChIKeyGLHLIDXOLIDWKE-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O
CACTVS 3.385O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
CACTVS 3.385O[CH](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
ACDLabs 12.01c1(ccc2c(c1)OCCO2)c3cc(ncn3)NCC(O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H](CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O
FormulaC20 H19 N3 O3
Name(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain6mrg Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6mrg Predicting the Binding of Fatty Acid Amide Hydrolase Inhibitors by Free Energy Perturbation.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		S193 Y194 G239 L404 I407 F432 T488 M495 W531
Binding residue
(residue number reindexed from 1)		S162 Y163 G208 L373 I376 F401 T457 M464 W500
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.55,IC50=28nM
Enzymatic activity
Catalytic site (original residue number in PDB) L79 P188 V458 P484 G489 A490
Catalytic site (residue number reindexed from 1) L48 P157 V427 P453 G458 A459
Enzyme Commision number 3.1.1.-
3.5.1.99: fatty acid amide hydrolase.
Gene Ontology
Molecular Function
GO:0004040 amidase activity
GO:0005515 protein binding
GO:0005543 phospholipid binding
GO:0008289 lipid binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0017064 fatty acid amide hydrolase activity
GO:0042802 identical protein binding
GO:0047372 monoacylglycerol lipase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0009062 fatty acid catabolic process
GO:0016042 lipid catabolic process
GO:0045907 positive regulation of vasoconstriction
GO:0052651 monoacylglycerol catabolic process
GO:0150036 regulation of trans-synaptic signaling by endocannabinoid, modulating synaptic transmission
Cellular Component
GO:0000139 Golgi membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0016020 membrane
GO:0031090 organelle membrane
GO:0098793 presynapse
GO:0098794 postsynapse
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6mrg, PDBe:6mrg, PDBj:6mrg
PDBsum6mrg
PubMed30289722
UniProtP97612|FAAH1_RAT Fatty-acid amide hydrolase 1 (Gene Name=Faah)

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