Structure of PDB 7fd9 Chain B Binding Site BS01

Receptor Information
>7fd9 Chain B (length=767) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLH
TLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSKKPI
VGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVP
SDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIA
HSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRL
GLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLK
LRPETNLRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQ
DSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMK
TAFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELK
MDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYV
FDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLA
TLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIY
CYLQRIGIGLSPAMSYSALVTKTNRIARILACAQLVIAFILICIQLGIIV
ALFIMEPPDIMHDYPSIREVYLICNTTNLGVVAPLGYNGLLILACTFYAF
KTRNVPANFNEAKYIAFAMYTTCIIWLAFVPIYFGSNYKAITMCFSVSLS
ATVLLGCMFVPKVYIIL
Ligand information
Ligand IDZ99
InChIInChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1
InChIKeyVLZBRVJVCCNPRJ-KPHUOKFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C(c3ccccc3O2)C[C@]([C@H]4C[C@@H]4C(=O)O)(C(=O)O)N
CACTVS 3.352N[C@@](CC1c2ccccc2Oc3ccccc13)([C@H]4C[C@@H]4C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O)(C(=O)O)N
CACTVS 3.352N[C](CC1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O
FormulaC20 H19 N O5
Name2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine;
(1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid
ChEMBLCHEMBL432038
DrugBank
ZINCZINC000003826602
PDB chain7fd9 Chain B Residue 902 [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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PDB7fd9 Agonists and allosteric modulators promote signaling from different metabotropic glutamate receptor 5 conformations.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		Y64 W100 S152 S173 A174 T175 Y223
Binding residue
(residue number reindexed from 1)		Y40 W76 S109 S130 A131 T132 Y180
Annotation score1
Binding affinityBindingDB: Ki=8200nM
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:7fd9, PDBe:7fd9, PDBj:7fd9
PDBsum7fd9
PubMed34469715
UniProtP41594|GRM5_HUMAN Metabotropic glutamate receptor 5 (Gene Name=GRM5)

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