Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T22285 | Target Info | |||
| Target Name | Glutamate receptor ionotropic NMDA 2A (NMDAR2A) | ||||
| Synonyms | NR2A; NMDA receptor NR2A; N-methyl D-aspartate receptor subtype 2A; HNR2A; Glutamate receptor ionotropic, NMDA 2A; Glutamate [NMDA] receptor subunit epsilon-1; GluN2A | ||||
| Target Type | Successful Target | ||||
| Gene Name | GRIN2A | ||||
| Biochemical Class | Glutamate-gated ion channel | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 7-[(4-Fluoranylphenoxy)methyl]-3-[(1~{r},2~{r})-2-(Hydroxymethyl)cyclopropyl]-2-Methyl-[1,3]thiazolo[3,2-A]pyrimidin-5-One | Ligand Info | |||
| Canonical SMILES | CC1=C(N2C(=O)C=C(N=C2S1)COC3=CC=C(C=C3)F)C4CC4CO | ||||
| InChI | 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 | ||||
| InChIKey | CJDCZVBFZVDWJU-XHDPSFHLSA-N | ||||
| PubChem Compound ID | 118009262 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7EOR Structure of the human GluN1/GluN2A NMDA receptor in the glycine/glutamate/GNE-6901 bound state | ||||||
| Method | Electron microscopy | Resolution | 4.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
LNIAVMLGHS
43 HDVTERELRT53 LWGPEQAAGL63 PLDVNVVALL73 MNRTDPKSLI83 THVCDLMSGA 93 RIHGLVFGDD103 TDQEAVAQML113 DFISSHTFVP123 ILGIHGGASM133 IMADKDPTST 143 FFQFGASIQQ153 QATVMLKIMQ163 DYDWHVFSLV173 TTIFPGYREF183 ISFVKTTVDN 193 SFVGWDMQNV203 ITLDTSFEDA213 KTQVQLKKIH223 SSVILLYCSK233 DEAVLILSEA 243 RSLGLTGYDF253 FWIVPSLVSG263 NTELIPKEFP273 SGLISVSYDD283 WDYSLEARVR 293 DGIGILTTAA303 SSMLEKFSYI313 PEAKASCYGQ323 MERPEVPMHT333 LHPFMVNVTW 343 DGKDLSFTEE353 GYQVHPRLVV363 IVLNKDREWE373 KVGKWENHTL383 SLRHAVWPRY 393 KSFSDCEPDD403 NHLSIVTLEE413 APFVIVEDID423 PLTETCVRNT433 VPCRKFVKIN 443 NSTNEGMNVK453 KCCKGFCIDI463 LKKLSRTVKF473 TYDLYLVTNG483 KHGKKVNNVW 493 NGMIGEVVYQ503 RAVMAVGSLT513 INEERSEVVD523 FSVPFVETGI533 SVMVSRSSVW 558 VMMFVMLLIV568 SAIAVFVFEY578 FSPSFTIGKA604 IWLLWGLVFN614 TTSKIMVSVW 634 AFFAVIFLAS644 YTANLAAFMI654 QDQVTGLSDK668 KFQRPHDYSP678 PFRFGTVPNG 688 STERNIRNNY698 PYMHQYMTKF708 NQKGVEDALV718 SLKTGKLDAF728 IYDAAVLNYK 738 AGRDEGCKLV748 TIGSGYIFAT758 TGYGIALQKG768 SPWKRQIDLA778 LLQFVGDGEM 788 EELETCWLTG798 ICDNMAGVFY822 MLAAAMALSL832 ITFIW
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| PDB ID: 7EOU Structure of the human GluN1/GluN2A NMDA receptor in the glycine/glutamate/GNE-6901/9-AA bound state | ||||||
| Method | Electron microscopy | Resolution | 4.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
LNIAVMLGHS
43 HDVTERELRT53 LWGPEQAAGL63 PLDVNVVALL73 MNRTDPKSLI83 THVCDLMSGA 93 RIHGLVFGDD103 TDQEAVAQML113 DFISSHTFVP123 ILGIHGGASM133 IMADKDPTST 143 FFQFGASIQQ153 QATVMLKIMQ163 DYDWHVFSLV173 TTIFPGYREF183 ISFVKTTVDN 193 SFVGWDMQNV203 ITLDTSFEDA213 KTQVQLKKIH223 SSVILLYCSK233 DEAVLILSEA 243 RSLGLTGYDF253 FWIVPSLVSG263 NTELIPKEFP273 SGLISVSYDD283 WDYSLEARVR 293 DGIGILTTAA303 SSMLEKFSYI313 PEAKASCYGQ323 MERPEVPMHT333 LHPFMVNVTW 343 DGKDLSFTEE353 GYQVHPRLVV363 IVLNKDREWE373 KVGKWENHTL383 SLRHAVWPRY 393 KSFSDCEPDD403 NHLSIVTLEE413 APFVIVEDID423 PLTETCVRNT433 VPCRKFVKIN 443 NSTNEGMNVK453 KCCKGFCIDI463 LKKLSRTVKF473 TYDLYLVTNG483 KHGKKVNNVW 493 NGMIGEVVYQ503 RAVMAVGSLT513 INEERSEVVD523 FSVPFVETGI533 SVMVSRSNFL 550 EPFSASVWVM560 MFVMLLIVSA570 IAVFVFEYFS580 PSFTIGKAIW606 LLWGLVFNNS 616 TTSKIMVSVW634 AFFAVIFLAS644 YTANLAAFMI654 QQVTGLSDKK669 FQRPHDYSPP 679 FRFGTVPNGS689 TERNIRNNYP699 YMHQYMTKFN709 QKGVEDALVS719 LKTGKLDAFI 729 YDAAVLNYKA739 GRDEGCKLVT749 IGSGYIFATT759 GYGIALQKGS769 PWKRQIDLAL 779 LQFVGDGEME789 ELETCWLTGI799 CHNEDIDNMA818 GVFYMLAAAM828 ALSLITFIW |
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| PDB ID: 5KCJ Structure of the human GluN1/GluN2A LBD in complex with GNE6901 | ||||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [2] |
| PDB Sequence |
DNHLSIVTLE
14 EAPFVIVEDI24 DPLTETCVRN34 TVPCRKFVKI44 NNSTNEGMNV54 KKCCKGFCID 64 ILKKLSRTVK74 FTYDLYLVTN84 GKHGKKVNNV94 WNGMIGEVVY104 QRAVMAVGSL 114 TINEERSEVV124 DFSVPFVETG134 ISVMVSRGTQ144 VTGLSDKKFQ154 RPHDYSPPFR 164 FGTVPNGSTE174 RNIRNNYPYM184 HQYMTKFNQK194 GVEDALVSLK204 TGKLDAFIYD 214 AAVLNYKAGR224 DEGCKLVTIG234 SGYIFATTGY244 GIALQKGSPW254 KRQIDLALLQ 264 FVGDGEMEEL274 ETLWLTGIC
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Gating mechanism and a modulatory niche of human GluN1-GluN2A NMDA receptors. Neuron. 2021 Aug 4;109(15):2443-2456.e5. | ||||
| REF 2 | Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function. Neuron. 2016 Mar 2;89(5):983-99. | ||||
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