Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T62276 | Target Info | |||
| Target Name | Glutamate receptor ionotropic NMDA 1 (NMDAR1) | ||||
| Synonyms | NmethylDaspartate receptor subunit NR1; NMDR1; NMD-R1; N-methyl-D-aspartate receptor subunit NR1; Glutamate receptor ionotropic, NMDA 1; Glutamate [NMDA] receptor subunit zeta1; Glutamate [NMDA] receptor subunit zeta-1; GluN1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | GRIN1 | ||||
| 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 |
KIVNIGAVLS
34 TRKHEQMFRE44 AVNQANKRHW56 KIQLNATSVT66 HKPNAIQMAL76 SVCEDLISSQ 86 VYAILVSHPP96 TPNDHFTPTP106 VSYTAGFYRI116 PVLGLTTRMS126 IYSDKSIHLS 136 FLRTVPPYSH146 QSSVWFEMMR156 VYSWNHIILL166 VSDDHEGRAA176 QKRLETLLEE 186 RESKAEKVLQ196 FDPGTKNVTA206 LLMEAKELEA216 RVIILSASED226 DAATVYRAAA 236 MLNMTGSGYV246 WLVGEREISG256 NALRYAPDGI266 LGLQLINGKN276 ESAHISDAVG 286 VVAQAVHELL296 EKENITDPPR306 GCVGNTNIWK316 TGPLFKRVLM326 SSKYADGVTG 336 RVEFNEDGDR346 KFANYSIMNL356 QNRKLVQVGI366 YNGTHVIPND376 RKIIWPGGET 386 EKPRGYQMST396 RLKIVTIHQE406 PFVYVKPTLS416 DGTCKEEFTV426 NGDPVKKVIC 436 TGPNDTSPGS446 PRHTVPQCCY456 GFCIDLLIKL466 ARTMNFTYEV476 HLVADGKFGT 486 QERVNNSNKK496 EWNGMMGELL506 SGQADMIVAP516 LTINNERAQY526 IEFSKPFKYQ 536 GLTILVKKEI546 PQPFQSTLWL564 LVGLSVHVVA574 VMLYLLDRFS584 LTLSSAMWFS 610 WGVLLSFSAR630 ILGMVWAGFA640 MIIVASYTAN650 LAAFLVLDRP660 RITGINDPRL 672 RNPSDKFIYA682 TVKQSSVDIY692 FRRQVCLSTM702 YRHMEKHNYE712 SAAEAIQAVR 722 DNKLHAFIWD732 SAVLEFEASQ742 KCDLVTTGEL752 FFRSGFGIGM762 RKDSPWKQNV 772 SLSILKSHEN782 GFMEDLDKTW792 VRYQTFENMA814 GVFMLVAGGI824 VAGIFLIFIE 834 IAYKRHKDAR844
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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 |
KIVNIGAVLS
34 TRKHEQMFRE44 AVNQANKRHG54 SWKIQLNATS64 VTHKPNAIQM74 ALSVCEDLIS 84 SQVYAILVSH94 PPTPNDHFTP104 TPVSYTAGFY114 RIPVLGLTTR124 MSIYSDKSIH 134 LSFLRTVPPY144 SHQSSVWFEM154 MRVYSWNHII164 LLVSDDHEGR174 AAQKRLETLL 184 EERESKAEKV194 LQFDPGTKNV204 TALLMEAKEL214 EARVIILSAS224 EDDAATVYRA 234 AAMLNMTGSG244 YVWLVGEREI254 SGNALRYAPD264 GILGLQLING274 KNESAHISDA 284 VGVVAQAVHE294 LLEKENITDP304 PRGCVGNTNI314 WKTGPLFKRV324 LMSSKYADGV 334 TGRVEFNEDG344 DRKFANYSIM354 NLQNRKLVQV364 GIYNGTHVIP374 NDRKIIWPGG 384 ETEKPRGYQM394 STRLKIVTIH404 QEPFVYVKPT414 LSDGTCKEEF424 TVNGDPVKKV 434 ICTGPNDTSP444 GSPRHTVPQC454 CYGFCIDLLI464 KLARTMNFTY474 EVHLVADGKF 484 GTQERVNNSN494 KKEWNGMMGE504 LLSGQADMIV514 APLTINNERA524 QYIEFSKPFK 534 YQGLTILVKK544 EIPRSFMQPF558 QSTLWLLVGL568 SVHVVAVMLY578 LLDRFSLSSA 606 MWFSWGVLLN616 SGIGSFSARI631 LGMVWAGFAM641 IIVASYTANL651 AAFLVLDRPE 661 ERITGINDPR671 LRNPSDKFIY681 ATVKQSSVDI691 YFRRQVCLST701 MYRHMEKHNY 711 ESAAEAIQAV721 RDNKLHAFIW731 DSAVLEFEAS741 QKCDLVTTGE751 LFFRSGFGIG 761 MRKDSPWKQN771 VSLSILKSHE781 NGFMEDLDKT791 WVRYQECTFE811 NMAGVFMLVA 821 GGIVAGIFLI831 FIEIAYKRHK841 DAR
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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 |
TRLKIVTIHQ
14 EPFVYVKPTL24 SDGTCKEEFT34 VNGDPVKKVI44 CTGPNDTSPG54 SPRHTVPQCC 64 YGFCIDLLIK74 LARTMNFTYE84 VHLVADGKFG94 TQERVNKKEW107 NGMMGELLSG 117 QADMIVAPLT127 INNERAQYIE137 FSKPFKYQGL147 TILVKKGTRI157 TGINDPRLRN 167 PSDKFIYATV177 KQSSVDIYFR187 RQVELSTMYR197 HMEKHNYESA207 AEAIQAVRDN 217 KLHAFIWDSA227 VLEFEASQKC237 DLVTTGELFF247 RSGFGIGMRK257 DSPWKQNVSL 267 SILKSHENGF277 MEDLDKTWVR287
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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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