Structure of PDB 7fd9 Chain A Binding Site BS01

Receptor Information

>7fd9 Chain A (length=767) Species: 9606 (Homo sapiens)

RRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLH
TLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLISSKKPI
VGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVP
SDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIA
HSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRL
GLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLK
LRPETNLRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQ
DSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMK
TAFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELK
MDDDEVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYV
FDEYTCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLA
TLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIY
CYLQRIGIGLSPAMSYSALVTKTNRIARILACAQLVIAFILICIQLGIIV
ALFIMEPPDIMHDYPSIREVYLICNTTNLGVVAPLGYNGLLILACTFYAF
KTRNVPANFNEAKYIAFAMYTTCIIWLAFVPIYFGSNYKAITMCFSVSLS
ATVLLGCMFVPKVYIIL

Ligand information

• Ligand ID: Z99
• InChI: InChI=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
• InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1ccc2c(c1)C(c3ccccc3O2)C[C@]([C@H]4C[C@@H]4C(=O)O)(C(=O)O)N
  CACTVS 3.352: N[C@@](CC1c2ccccc2Oc3ccccc13)([C@H]4C[C@@H]4C(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.0: c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O)(C(=O)O)N
  CACTVS 3.352: N[C](CC1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O
• Formula: C20 H19 N O5
• Name: 2-[(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
• ChEMBL: CHEMBL432038
• ZINC: ZINC000003826602
• PDB chain: 7fd9 Chain A Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fd9 Agonists and allosteric modulators promote signaling from different metabotropic glutamate receptor 5 conformations.
• Resolution: 4.0 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 score: 1
• Binding affinity: BindingDB: Ki=8200nM

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

External links

• PDB: RCSB:7fd9, PDBe:7fd9, PDBj:7fd9
• PDBsum: 7fd9
• PubMed: 34469715
• UniProt: P41594|GRM5_HUMAN Metabotropic glutamate receptor 5 (Gene Name=GRM5)