Structure of PDB 7eor Chain A Binding Site BS01

Receptor Information
>7eor Chain A (length=745) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNIAVMLGHSHDVTERELRTLWGPEQAAGLPLDVNVVALLMNRTDPKSLI
THVCDLMSGARIHGLVFGDDTDQEAVAQMLDFISSHTFVPILGIHGGASM
IMADKDPTSTFFQFGASIQQQATVMLKIMQDYDWHVFSLVTTIFPGYREF
ISFVKTTVDNSFVGWDMQNVITLDTSFEDAKTQVQLKKIHSSVILLYCSK
DEAVLILSEARSLGLTGYDFFWIVPSLVSGNTELIPKEFPSGLISVSYDD
WDYSLEARVRDGIGILTTAASSMLEKFSYIPEAKASCYGQMERPEVPMHT
LHPFMVNVTWDGKDLSFTEEGYQVHPRLVVIVLNKDREWEKVGKWENHTL
SLRHAVWPRYKSFSDCEPDDNHLSIVTLEEAPFVIVEDIDPLTETCVRNT
VPCRKFVKINNSTNEGMNVKKCCKGFCIDILKKLSRTVKFTYDLYLVTNG
KHGKKVNNVWNGMIGEVVYQRAVMAVGSLTINEERSEVVDFSVPFVETGI
SVMVSRSSVWVMMFVMLLIVSAIAVFVFEYFSPSFTIGKAIWLLWGLVFN
TTSKIMVSVWAFFAVIFLASYTANLAAFMIQDQVTGLSDKKFQRPHDYSP
PFRFGTVPNGSTERNIRNNYPYMHQYMTKFNQKGVEDALVSLKTGKLDAF
IYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGSPWKRQIDLA
LLQFVGDGEMEELETCWLTGICDNMAGVFYMLAAAMALSLITFIW
Ligand information
Ligand ID6RM
InChIInChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m0/s1
InChIKeyCJDCZVBFZVDWJU-XHDPSFHLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)C4CC4CO
CACTVS 3.385CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
CACTVS 3.385CC1=C([C@@H]2C[C@H]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
OpenEye OEToolkits 2.0.5CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)[C@@H]4C[C@H]4CO
FormulaC18 H17 F N2 O3 S
Name7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
ChEMBLCHEMBL3800265
DrugBank
ZINCZINC000584904924
PDB chain7eor Chain A 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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PDB7eor Gating mechanism and a modulatory niche of human GluN1-GluN2A NMDA receptors.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		V526 P527 F528 V529 E530 T759 G760 V783
Binding residue
(residue number reindexed from 1)		V493 P494 F495 V496 E497 T681 G682 V705
Annotation score1
Binding affinityBindingDB: EC50=382nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7eor, PDBe:7eor, PDBj:7eor
PDBsum7eor
PubMed34186027
UniProtQ12879|NMDE1_HUMAN Glutamate receptor ionotropic, NMDA 2A (Gene Name=GRIN2A)

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