Structure of PDB 5kzq Chain A Binding Site BS01

Receptor Information
>5kzq Chain A (length=503) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVLTLEGDLVLGGLFPVHQKPAEDCGPVNEHRGIQRLEAMLFALDRINRD
PHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLPTAITGVIGGSYSDV
SIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAE
ILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRAMSR
AAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGW
GALESVVAGSEGAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFRE
FWEQRFRCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHNMHR
ALCPNTTRLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTHNEVRFDRFG
DGIGRYNIFTYLRAGGRYRYQKVGYWAEGLTLDTSLIPWASPSAGPLPAS
RCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGYWPNA
SLT
Ligand information
Ligand ID6YS
InChIInChI=1S/C15H15F2NO5S/c16-7-2-1-5(3-8(7)17)24-4-6-12(19)9-10(13(20)21)11(9)15(6,18)14(22)23/h1-3,6,9-12,19H,4,18H2,(H,20,21)(H,22,23)/t6-,9+,10+,11+,12-,15+/m1/s1
InChIKeyPVCLSZDVATUGHR-XJDZXMJWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(cc1SC[C@@H]2[C@H]([C@H]3[C@@H]([C@H]3[C@@]2(C(=O)O)N)C(=O)O)O)F)F
CACTVS 3.385N[C@]1([C@H](CSc2ccc(F)c(F)c2)[C@@H](O)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.5c1cc(c(cc1SCC2C(C3C(C3C2(C(=O)O)N)C(=O)O)O)F)F
CACTVS 3.385N[C]1([CH](CSc2ccc(F)c(F)c2)[CH](O)[CH]3[CH]([CH]13)C(O)=O)C(O)=O
FormulaC15 H15 F2 N O5 S
Name(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
ChEMBLCHEMBL4802733
DrugBank
ZINC
PDB chain5kzq Chain A Residue 601 [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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PDB5kzq Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R61 S143 Y144 S145 A166 S167 T168 Y216 R271
Binding residue
(residue number reindexed from 1)		R36 S96 Y97 S98 A119 S120 T121 Y169 R224
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.28,Ki=5.3nM
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:5kzq, PDBe:5kzq, PDBj:5kzq
PDBsum5kzq
PubMed28002967
UniProtQ14416|GRM2_HUMAN Metabotropic glutamate receptor 2 (Gene Name=GRM2)

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