Structure of PDB 7fd8 Chain B Binding Site BS01

Receptor Information

>7fd8 Chain B (length=764) Species: 9606 (Homo sapiens)

RRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLH
TLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDSLKPIVGVI
GPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQ
QARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGICIAHSYK
IYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAG
EFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPE
TNLRNPWFQEFWQHRFQCRLEGFPQENSKYNKTCNSSLTLKTHHVQDSKM
GFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTAFT
GVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMDDD
EVWSKKSNIIRSVCSEPCEKGQIKVIRKGEVSCCWTCTPCKENEYVFDEY
TCKACQLGSWPTDDLTGCDLIPVQYLRWGDPEPIAAVVFACLGLLATLFV
TVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQ
RIGIGLSPAMSYSALVTKTNRIARISACAQLVIAFILICIQLGIIVALFI
MEPPDIMHDYPSIREVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRN
VPANFNEAKYIAFAMYTTCIIWLAFVPIYFGSNYKAITMCFSVSLSATVL
LGCMFVPKVYIILA

Ligand information

• Ligand ID: QUS
• InChI: InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
• InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CN1OC(=O)NC1=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)N1C(=O)NC(=O)O1
  ACDLabs 10.04: O=C1NC(=O)ON1CC(N)C(=O)O
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1
  CACTVS 3.341: N[C@@H](CN1OC(=O)NC1=O)C(O)=O
• Formula: C5 H7 N3 O5
• Name: (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID;
  QUISQUALATE
• ChEMBL: CHEMBL279956
• DrugBank: DB02999
• ZINC: ZINC000000897456
• PDB chain: 7fd8 Chain B Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fd8 Agonists and allosteric modulators promote signaling from different metabotropic glutamate receptor 5 conformations.
• Resolution: 3.8 Å
• Binding residue (original residue number in PDB): Y64 W100 S151 S152 S173 A174 T175 Y223 E279 D305 G306 K396
• Binding residue (residue number reindexed from 1): Y40 W76 S104 S105 S126 A127 T128 Y176 E232 D258 G259 K349
• Annotation score: 1
• Binding affinity: BindingDB: Ki=>10000nM,EC50=630nM

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:7fd8, PDBe:7fd8, PDBj:7fd8
• PDBsum: 7fd8
• PubMed: 34469715
• UniProt: P41594|GRM5_HUMAN Metabotropic glutamate receptor 5 (Gene Name=GRM5)