Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T05904 | Target Info | |||
| Target Name | Phosphodiesterase 8 (PDE8) | ||||
| Synonyms | High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | PDE8A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Clofarabine | Ligand Info | |||||
| Structure Description | Crystal structure of PDE8A catalytic domain in complex with clofarabine | PDB:7CWA | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
DDVPPRIARA
491 MENEEYWDFD501 IFELEAATHN511 RPLIYLGLKM521 FARFGICEFL531 HCSESTLRSW 541 LQIIEANYHS551 SNPYHNSTHS561 ADVLHATAYF571 LSKERIKETL581 DPIDEVAALI 591 AATIHDVDHP601 GRTNSFLCNA611 GSELAILYND621 TAVLESHHAA631 LAFQLTTGDD 641 KCNIFKNMER651 NDYRTLRQGI661 IDMVLATEMT671 KHFEHVNKFV681 NSINKPLATL 691 EENGETDKNQ701 EVINTMLRTP711 ENRTLIKRML721 IKCADVSNPC731 RPLQYCIEWA 741 ARISEEYFSQ751 TDEEKQQGLP761 VVMPVFDRNT771 CSIPKSQISF781 IDYFITDMFD 791 AWDAFVDLPD801 LMQHLDNNFK811 YWKGLDEM
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| Ligand Name: Isobutylmethylxanthine | Ligand Info | |||||
| Structure Description | Crystal structure of PDE8A catalytic domain in complex with IBMX | PDB:3ECN | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
DDVPPRIARA
491 MENEEYWDFD501 IFELEAATHN511 RPLIYLGLKM521 FARFGICEFL531 HCSESTLRSW 541 LQIIEANYHS551 SNPYHNSTHS561 ADVLHATAYF571 LSKERIKETL581 DPIDEVAALI 591 AATIHDVDHP601 GRTNSFLCNA611 GSELAILYND621 TAVLESHHAA631 LAFQLTTGDD 641 KCNIFKNMER651 NDYRTLRQGI661 IDMVLATEMT671 KHFEHVNKFV681 NSINKPLATL 691 EENGETDKNQ701 EVINTMLRTP711 ENRTLIKRML721 IKCADVSNPC731 RPLQYCIEWA 741 ARISEEYFSQ751 TDEEKQQGLP761 VVMPVFDRNT771 CSIPKSQISF781 IDYFITDMFD 791 AWDAFVDLPD801 LMQHLDNNFK811 YWKGLDEM
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| Ligand Name: 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(pyridin-4-yl)benzyl)-9H-purin-6-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PDE8A catalytic domain in complex with 22 | PDB:7VTX | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
DDVPPRIARA
491 MENEEYWDFD501 IFELEAATHN511 RPLIYLGLKM521 FARFGICEFL531 HCSESTLRSW 541 LQIIEANYHS551 SNPYHNSTHS561 ADVLHATAYF571 LSKERIKETL581 DPIDEVAALI 591 AATIHDVDHP601 GRTNSFLCNA611 GSELAILYND621 TAVLESHHAA631 LAFQLTTGDD 641 KCNIFKNMER651 NDYRTLRQGI661 IDMVLATEMT671 KHFEHVNKFV681 NSINKPLATL 691 EENGETDKNQ701 EVINTMLRTP711 ENRTLIKRML721 IKCADVSNPC731 RPLQYCIEWA 741 ARISEEYFSQ751 TDEEKQQGLP761 VVMPVFDRNT771 CSIPKSQISF781 IDYFITDMFD 791 AWDAFVDLPD801 LMQHLDNNFK811 YWKGLDEM
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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 .80D or .80D2 or .80D3 or :380D;style chemicals stick;color identity;select .A:555 or .A:668 or .A:669 or .A:670 or .A:673 or .A:723 or .A:726 or .A:727 or .A:729 or .A:730 or .A:741 or .A:744 or .A:748 or .A:764 or .A:767 or .A:777 or .A:778 or .A:781 or .A:785; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9H-purin-6-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PDE8A catalytic domain in complex with 10 | PDB:7VSL | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| PDB Sequence |
DDVPPRIARA
491 MENEEYWDFD501 IFELEAATHN511 RPLIYLGLKM521 FARFGICEFL531 HCSESTLRSW 541 LQIIEANYHS551 SNPYHNSTHS561 ADVLHATAYF571 LSKERIKETL581 DPIDEVAALI 591 AATIHDVDHP601 GRTNSFLCNA611 GSELAILYND621 TAVLESHHAA631 LAFQLTTGDD 641 KCNIFKNMER651 NDYRTLRQGI661 IDMVLATEMT671 KHFEHVNKFV681 NSINKPLATL 691 EENGETDKNQ701 EVINTMLRTP711 ENRTLIKRML721 IKCADVSNPC731 RPLQYCIEWA 741 ARISEEYFSQ751 TDEEKQQGLP761 VVMPVFDRNT771 CSIPKSQISF781 IDYFITDMFD 791 AWDAFVDLPD801 LMQHLDNNFK811 YWKGLDEM
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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 .7XI or .7XI2 or .7XI3 or :37XI;style chemicals stick;color identity;select .A:555 or .A:668 or .A:669 or .A:670 or .A:673 or .A:723 or .A:726 or .A:727 or .A:729 or .A:730 or .A:741 or .A:744 or .A:748 or .A:767 or .A:778 or .A:781 or .A:785; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9H-purin-6-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PDE8A catalytic domain in complex with 15 | PDB:7VTV | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [5] |
| PDB Sequence |
DDVPPRIARA
491 MENEEYWDFD501 IFELEAATHN511 RPLIYLGLKM521 FARFGICEFL531 HCSESTLRSW 541 LQIIEANYHS551 SNPYHNSTHS561 ADVLHATAYF571 LSKERIKETL581 DPIDEVAALI 591 AATIHDVDHP601 GRTNSFLCNA611 GSELAILYND621 TAVLESHHAA631 LAFQLTTGDD 641 KCNIFKNMER651 NDYRTLRQGI661 IDMVLATEMT671 KHFEHVNKFV681 NSINKPLATL 691 EENGETDKNQ701 EVINTMLRTP711 ENRTLIKRML721 IKCADVSNPC731 RPLQYCIEWA 741 ARISEEYFSQ751 TDEEKQQGLP761 VVMPVFDRNT771 CSIPKSQISF781 IDYFITDMFD 791 AWDAFVDLPD801 LMQHLDNNFK811 YWKGLDEM
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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 .7ZZ or .7ZZ2 or .7ZZ3 or :37ZZ;style chemicals stick;color identity;select .A:555 or .A:667 or .A:668 or .A:669 or .A:670 or .A:673 or .A:723 or .A:726 or .A:727 or .A:729 or .A:730 or .A:741 or .A:744 or .A:748 or .A:767 or .A:778 or .A:781 or .A:785; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-chloro-9-(3-(2,2-difluoroethoxy)-5-isopropoxybenzyl)-9H-purin-6-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PDE8A catalytic domain in complex with 17 | PDB:7VTW | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [6] |
| PDB Sequence |
DDVPPRIARA
491 MENEEYWDFD501 IFELEAATHN511 RPLIYLGLKM521 FARFGICEFL531 HCSESTLRSW 541 LQIIEANYHS551 SNPYHNSTHS561 ADVLHATAYF571 LSKERIKETL581 DPIDEVAALI 591 AATIHDVDHP601 GRTNSFLCNA611 GSELAILYND621 TAVLESHHAA631 LAFQLTTGDD 641 KCNIFKNMER651 NDYRTLRQGI661 IDMVLATEMT671 KHFEHVNKFV681 NSINKPLATL 691 EENGETDKNQ701 EVINTMLRTP711 ENRTLIKRML721 IKCADVSNPC731 RPLQYCIEWA 741 ARISEEYFSQ751 TDEEKQQGLP761 VVMPVFDRNT771 CSIPKSQISF781 IDYFITDMFD 791 AWDAFVDLPD801 LMQHLDNNFK811 YWKGLDEM
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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 .807 or .8072 or .8073 or :3807;style chemicals stick;color identity;select .A:555 or .A:668 or .A:669 or .A:670 or .A:673 or .A:723 or .A:726 or .A:727 or .A:729 or .A:730 or .A:741 or .A:744 or .A:748 or .A:764 or .A:767 or .A:778 or .A:781 or .A:785 or .A:789; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PDE8A catalytic domain in complex with 3a | PDB:7CWG | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
DDVPPRIARA
491 MENEEYWDFD501 IFELEAATHN511 RPLIYLGLKM521 FARFGICEFL531 HCSESTLRSW 541 LQIIEANYHS551 SNPYHNSTHS561 ADVLHATAYF571 LSKERIKETL581 DPIDEVAALI 591 AATIHDVDHP601 GRTNSFLCNA611 GSELAILYND621 TAVLESHHAA631 LAFQLTTGDD 641 KCNIFKNMER651 NDYRTLRQGI661 IDMVLATEMT671 KHFEHVNKFV681 NSINKPLATL 691 EENGETDKNQ701 EVINTMLRTP711 ENRTLIKRML721 IKCADVSNPC731 RPLQYCIEWA 741 ARISEEYFSQ751 TDEEKQQGLP761 VVMPVFDRNT771 CSIPKSQISF781 IDYFITDMFD 791 AWDAFVDLPD801 LMQHLDNNFK811 YWKGLDEM
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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 .GJU or .GJU2 or .GJU3 or :3GJU;style chemicals stick;color identity;select .A:555 or .A:556 or .A:670 or .A:673 or .A:723 or .A:726 or .A:727 or .A:729 or .A:730 or .A:741 or .A:744 or .A:748 or .A:767 or .A:778 or .A:781 or .A:785 or .A:786 or .A:789; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 9-[[4-[2,2-Bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-purin-6-amine | Ligand Info | |||||
| Structure Description | Crystal structure of PDE8A catalytic domain in complex with 2c | PDB:7CWF | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
DDVPPRIARA
491 MENEEYWDFD501 IFELEAATHN511 RPLIYLGLKM521 FARFGICEFL531 HCSESTLRSW 541 LQIIEANYHS551 SNPYHNSTHS561 ADVLHATAYF571 LSKERIKETL581 DPIDEVAALI 591 AATIHDVDHP601 GRTNSFLCNA611 GSELAILYND621 TAVLESHHAA631 LAFQLTTGDD 641 KCNIFKNMER651 NDYRTLRQGI661 IDMVLATEMT671 KHFEHVNKFV681 NSINKPLATL 691 EENGETDKNQ701 EVINTMLRTP711 ENRTLIKRML721 IKCADVSNPC731 RPLQYCIEWA 741 ARISEEYFSQ751 TDEEKQQGLP761 VVMPVFDRNT771 CSIPKSQISF781 IDYFITDMFD 791 AWDAFVDLPD801 LMQHLDNNFK811 YWKGLDEM
|
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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 .GJR or .GJR2 or .GJR3 or :3GJR;style chemicals stick;color identity;select .A:555 or .A:556 or .A:670 or .A:673 or .A:723 or .A:727 or .A:729 or .A:730 or .A:741 or .A:744 or .A:748 or .A:767 or .A:778 or .A:781 or .A:785 or .A:786 or .A:789; 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 | Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors. J Med Chem. 2020 Dec 24;63(24):15852-15863. | ||||
| REF 2 | Kinetic and structural studies of phosphodiesterase-8A and implication on the inhibitor selectivity. Biochemistry. 2008 Dec 2;47(48):12760-8. | ||||
| REF 3 | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia | ||||
| REF 4 | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia | ||||
| REF 5 | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia | ||||
| REF 6 | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia | ||||
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