Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T39523 | Target Info | |||
| Target Name | Phosphodiesterase 7A (PDE7A) | ||||
| Synonyms | TM22; High affinity cAMPspecific 3',5'cyclic phosphodiesterase 7A; High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A | ||||
| Target Type | Discontinued Target | ||||
| Gene Name | PDE7A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Isobutylmethylxanthine | Ligand Info | |||||
| Structure Description | Multiple Determinants for Inhibitor Selectivity of Cyclic Nucleotide Phosphodiesterases | PDB:1ZKL | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [1] |
| PDB Sequence |
DYNGQAKCML
148 EKVGNWNFDI158 FLFDRLTNGN168 SLVSLTFHLF178 SLHGLIEYFH188 LDMMKLRRFL 198 VMIQEDYHSQ208 NPYHNAVHAA218 DVTQAMHCYL228 KEPKLANSVT238 PWDILLSLIA 248 AATHDLDHPG258 VNQPFLIKTN268 HYLATLYKNT278 SVLENHHWRS288 AVGLLRESGL 298 FSHLPLESRQ308 QMETQIGALI318 LATDISRQNE328 YLSLFRSHLD338 RGDLCLEDTR 348 HRHLVLQMAL358 KCADICNPCR368 TWELSKQWSE378 KVTEEFFHQG388 DIEKKYHLGV 398 SPLCDRHTES408 IANIQIGFMT418 YLVEPLFTEW428 ARFSNTRLSQ438 TMLGHVGLNK 448 ASWKGLQ
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| Ligand Name: 2-(Cyclopentylamino)-3-Ethyl-7-Ethynylthieno[3,2-D]pyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | PDE7A catalytic domain in complex with 2-(Cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivative | PDB:4PM0 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
DYNGQAKCML
148 EKVGNWNFDI158 FLFDRLTNGN168 SLVSLTFHLF178 SLHGLIEYFH188 LDMMKLRRFL 198 VMIQEDYHSQ208 NPYHNAVHAA218 DVTQAMHCYL228 KEPKLANSVT238 PWDILLSLIA 248 AATHDLDHPG258 VNQPFLIKTN268 HYLATLYKNT278 SVLENHHWRS288 AVGLLRESGL 298 FSHLPLESRQ308 QMETQIGALI318 LATDISRQNE328 YLSLFRSHLD338 RGDLCLEDTR 348 HRHLVLQMAL358 KCADICNPCR368 TWELSKQWSE378 KVTEEFFHQG388 DIEKKYHLGV 398 SPLCDRHTES408 IANIQIGFMT418 YLVEPLFTEW428 ARFSNTRLSQ438 TMLGHVGLNK 448 ASWKGLQR
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| Ligand Name: 3-Ethyl-2-(Propan-2-Ylamino)-7-(Pyridin-3-Yl)thieno[3,2-D]pyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Co-crystal structure of 3-ethyl-2-(isopropylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one bound to PDE7A | PDB:4Y2B | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
DYNGQAKCML
148 EKVGNWNFDI158 FLFDRLTNGN168 SLVSLTFHLF178 SLHGLIEYFH188 LDMMKLRRFL 198 VMIQEDYHSQ208 NPYHNAVHAA218 DVTQAMHCYL228 KEPKLANSVT238 PWDILLSLIA 248 AATHDLDHPG258 VNQPFLIKTN268 HYLATLYKNT278 SVLENHHWRS288 AVGLLRESGL 298 FSHLPLESRQ308 QMETQIGALI318 LATDISRQNE328 YLSLFRSHLD338 RGDLCLEDTR 348 HRHLVLQMAL358 KCADICNPCR368 TWELSKQWSE378 KVTEEFFHQG388 DIEKKYHLGV 398 SPLCDRHTES408 IANIQIGFMT418 YLVEPLFTEW428 ARFSNTRLSQ438 TMLGHVGLNK 448 ASWKGLQR
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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 .EPK or .EPK2 or .EPK3 or :3EPK;style chemicals stick;color identity;select .A:211 or .A:212 or .A:321 or .A:323 or .A:362 or .A:363 or .A:365 or .A:366 or .A:380 or .A:384 or .A:401 or .A:412 or .A:413 or .A:416 or .A:420; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one | Ligand Info | |||||
| Structure Description | PDE7A catalytic domain in complex with 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one | PDB:3G3N | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
DYNGQAKCML
148 EKVGNWNFDI158 FLFDRLTNGN168 SLVSLTFHLF178 SLHGLIEYFH188 LDMMKLRRFL 198 VMIQEDYHSQ208 NPYHNAVHAA218 DVTQAMHCYL228 KEPKLANSVT238 PWDILLSLIA 248 AATHDLDHPG258 VNQPFLIKTN268 HYLATLYKNT278 SVLENHHWRS288 AVGLLRESGL 298 FSHLPLESRQ308 QMETQIGALI318 LATDISRQNE328 YLSLFRSHLD338 RGDLCLEDTR 348 HRHLVLQMAL358 KCADICNPCR368 TWELSKQWSE378 KVTEEFFHQG388 DIEKKYHLGV 398 SPLCDRHTES408 IANIQIGFMT418 YLVEPLFTEW428 ARFSNTRLSQ438 TMLGHVGLNK 448 ASWKGLQR
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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 .TC8 or .TC82 or .TC83 or :3TC8;style chemicals stick;color identity;select .A:212 or .A:323 or .A:362 or .A:363 or .A:380 or .A:384 or .A:401 or .A:412 or .A:413 or .A:416 or .A:420; 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 | Multiple elements jointly determine inhibitor selectivity of cyclic nucleotide phosphodiesterases 4 and 7. J Biol Chem. 2005 Sep 2;280(35):30949-55. | ||||
| REF 2 | Discovery of 2-(cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivatives as a new series of potent phosphodiesterase 7 inhibitors. J Med Chem. 2014 Dec 11;57(23):9844-54. | ||||
| REF 3 | 2-(Isopropylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivatives as selective phosphodiesterase 7 inhibitors with potent in vivo efficacy. Bioorg Med Chem Lett. 2015 May 1;25(9):1910-4. | ||||
| REF 4 | Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors. ChemMedChem. 2009 May;4(5):866-76. | ||||
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