Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T84439 | Target Info | |||
| Target Name | G-protein-coupled receptor PGR3 (GPR139) | ||||
| Synonyms | Probable G-protein coupled receptor 139; PGR3; GPRG1; G(q)-coupled orphan receptor GPRg1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | GPR139 | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide | Ligand Info | |||
| Canonical SMILES | CC(C1=CC=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)Cl | ||||
| InChI | 1S/C17H17ClN2O2/c1-12(13-6-3-2-4-7-13)20-16(21)11-19-17(22)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1 | ||||
| InChIKey | MWDVCHRYCKXEBY-LBPRGKRZSA-N | ||||
| PubChem Compound ID | 2548547 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7VUG Cryo-EM structure of a class A orphan GPCR in complex with Gi | ||||||
| Method | Electron microscopy | Resolution | 3.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
CGLGFVPVVY
32 YSLLLCLGLP42 ANILTVIILS52 QLVARRQKSV62 YNYLLALAAA72 DILVLFFIVF 82 VDFLLEDFIL92 NMQMPQVPDK102 IIEVLEFSSI112 HTSIWITVPL122 TIDRYIAVCH 132 PLKYHTVSYP142 ARTRKVIVSV152 YITCFLTSIP162 YYWWPNIWTE172 DYISTSVHHV 182 LIWIHCFTVY192 LVPCSIFFIL202 NSIIVYKLRR212 KSNFRLRGYS222 TGKTTAILFT 232 ITSIFATLWA242 PRIIMILYHL252 YGAPIQNRWL262 VHIMSDIANM272 LALLNTAINF 282 FLYCFISKRF292 RTMAAATLKA302 FF
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| PDB ID: 7VUH Cryo-EM structure of a class A orphan GPCR | ||||||
| Method | Electron microscopy | Resolution | 3.22 Å | Mutation | Yes | [1] |
| PDB Sequence |
CGLGFVPVVY
32 YSLLLCLGLP42 ANILTVIILS52 QLVARRQKSV62 YNYLLALAAA72 DILVLFFIVF 82 VDFLLEDFIL92 NMQMPQVPDK102 IIEVLEFSSI112 HTSIWITVPL122 TIDRYIAVCH 132 PLKYHTVSYP142 ARTRKVIVSV152 YITCFLTSIP162 YYWWPNIWTE172 DYISTSVHHV 182 LIWIHCFTVY192 LVPCSIFFIL202 NSIIVYKLRR212 KSNFRLRGYS222 TGKTTAILFT 232 ITSIFATLWA242 PRIIMILYHL252 YGAPIQNRWL262 VHIMSDIANM272 LALLNTAINF 282 FLYCFISKRF292 RTMAAATLKA302 FF
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| PDB ID: 7VUI Cryo-EM structure of a class A orphan GPCR | ||||||
| Method | Electron microscopy | Resolution | 3.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
GFVPVVYYSL
35 LLCLGLPANI45 LTVIILSQLV55 ARRQKSVYNY65 LLALAAADIL75 VLFFIVFVDF 85 LLEDFILNMQ95 MPQVPDKIIE105 VLEFSSIHTS115 IWITVPLTID125 RYIAVCHPLK 135 YHTVSYPART145 RKVIVSVYIT155 CFLTSIPYYW165 WPNIWTEDYI175 STSVHHVLIW 185 IHCFTVYLVP195 CSIFFILNSI205 IVYKLRRKSN215 FRLRGYSTGK225 TTAILFTITS 235 IFATLWAPRI245 IMILYHLYGA255 PIQNRWLVHI265 MSDIANMLAL275 LNTAINFFLY 285 CFISKRFRTM295 AAATLKAFF
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| PDB ID: 7VUJ Cryo-EM structure of a class A orphan GPCR | ||||||
| Method | Electron microscopy | Resolution | 3.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
GFVPVVYYSL
35 LLCLGLPANI45 LTVIILSQLV55 ARRQKSVYNY65 LLALAAADIL75 VLFFIVFVDF 85 LLEDFILNMQ95 MPQVPDKIIE105 VLEFSSIHTS115 IWITVPLTID125 RYIAVCHPLK 135 YHTVSYPART145 RKVIVSVYIT155 CFLTSIPYYW165 WPNIWTEDYI175 STSVHHVLIW 185 IHCFTVYLVP195 CSIFFILNSI205 IVYKLRRKSN215 FRLRGYSTGK225 TTAILFTITS 235 IFATLWAPRI245 IMILYHLYGA255 PIQNRWLVHI265 MSDIANMLAL275 LNTAINFFLY 285 CFISKRFRTM295 AAATLKAFF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZQ or .7ZQ2 or .7ZQ3 or :37ZQ;style chemicals stick;color identity;select .R:80 or .R:84 or .R:85 or .R:105 or .R:108 or .R:109 or .R:112 or .R:166 or .R:167 or .R:169 or .R:174 or .R:184 or .R:244 or .R:247 or .R:248 or .R:251 or .R:267 or .R:271 or .R:274 or .R:275; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139. Cell Res. 2022 Feb;32(2):210-213. | ||||
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