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Structure of PDB 8wu1 Chain R Binding Site BS01

Receptor Information >8wu1 Chain R (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGS LAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLF LTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCC SDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQDIRL AKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNST VNPIIYALRSKDLRHAFESCTTASSSLAKD

Ligand information Ligand ID KCA InChI InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1 InChIKey RFCDVEHNYDVCMU-LJQANCHMSA-N SMILES Software SMILES CACTVS 3.385 COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C CACTVS 3.385 COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C OpenEye OEToolkits 2.0.6 CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F OpenEye OEToolkits 2.0.6 CC(C)(C)[C@@H](C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F ACDLabs 12.01 N(C(C(OC)=O)C(C)(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O Formula C22 H24 F N3 O3 Name methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate ChEMBL DrugBank ZINC ZINC000299817287 PDB chain 8wu1 Chain R Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 8wu1 Cryo-EM structure of CB1-beta-arrestin1 complex Resolution 3.2 Å Binding residue (original residue number in PDB) F170 F174 L193 V196 T197 F200 F268 Y275 L276 W279 F379 S383 Binding residue (residue number reindexed from 1) F62 F66 L85 V88 T89 F92 F154 Y161 L162 W165 F238 S242 Annotation score 1

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0004930 G protein-coupled receptor activity GO:0004949 cannabinoid receptor activity

	Biological Process
GO:0007186	G protein-coupled receptor signaling pathway

	Cellular Component
GO:0016020	membrane

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