Structure of PDB 8tao Chain B Binding Site BS01

Receptor Information
>8tao Chain B (length=771) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLH
TLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSEKKP
IVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVV
PSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICI
AHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRR
LGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYL
KLRPETNHRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHV
QDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLM
KTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGEL
KMDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEY
VFDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLL
ATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQI
YCYLQRIGIGLSPAMSYSALVTKTNRIARILFMSACAQLVIAFILICIQL
GIIVALFIMEPPDIMHDYPSIREVYLICNTTNLGVVTPLGYNGLLILSCT
FYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFS
VSLSATVALGCMFVPKVYIIL
Ligand information
Ligand IDYKU
InChIInChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
InChIKeyBKUIZWILNWHFHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
CACTVS 3.385O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4cccc(c4)C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4cccc(c4)C#N
FormulaC23 H16 N4 O
Name3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
ChEMBLCHEMBL190270
DrugBank
ZINCZINC000003986698
PDB chain8tao Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tao Step-wise activation of a Family C GPCR.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		P655 L744 I751 T781 W785 S805 V806
Binding residue
(residue number reindexed from 1)		P613 L689 I696 T726 W730 S750 V751
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
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:8tao, PDBe:8tao, PDBj:8tao
PDBsum8tao
PubMed38632403
UniProtP41594|GRM5_HUMAN Metabotropic glutamate receptor 5 (Gene Name=GRM5)

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