Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T61744 | Target Info | |||
| Target Name | Phosphodiesterase 4A (PDE4A) | ||||
| Synonyms | cAMP-specific 3',5'-cyclic phosphodiesterase 4A; Type 4A cAMP phosphodiesterase; PDE46; DPDE2 | ||||
| Target Type | Successful Target | ||||
| Gene Name | PDE4A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: PMID28870136-Compound-49 | Ligand Info | |||||
| Structure Description | The structure of PDE4A with pentoxifylline at 2.84A resolution | PDB:3TVX | ||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | No | [1] |
| PDB Sequence |
MNIPRFGVKT
298 DQEELLAQEL308 ENLNKWGLNI318 FCVSDYAGGR328 SLTCIMYMIF338 QERDLLKKFR 348 IPVDTMVTYM358 LTLEDHYHAD368 VAYHNSLHAA378 DVLQSTHVLL388 ATPALDAVFT 398 DLEILAALFA408 AAIHDVDHPG418 VSNQFLINTN428 SELALMYNDE438 SVLENHHLAV 448 GFKLLQEDNC458 DIFQNLSKRQ468 RQSLRKMVID478 MVLATDMSKH488 MTLLADLKTM 498 VETKKVTSSG508 VLLLDNYSDR518 IQVLRNMVHC528 ADLSNPTKPL538 ELYRQWTDRI 548 MAEFFQQGDR558 ERERGMEISP568 MCDKHTASVE578 KSQVGFIDYI588 VHPLWETWAD 598 LVHPDAQEIL608 DTLEDNRDWY618 YSAI
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| Ligand Name: (4r)-4-(3-Butoxy-4-Methoxybenzyl)imidazolidin-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone | PDB:3I8V | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
HMNIPRFGVK
297 TDQEELLAQE307 LENLNKWGLN317 IFVSDYAGGR328 SLTCIMYMIF338 QERDLLKKFR 348 IPVDTMVTYM358 LTLEDHYHAD368 VAYHNSLHAA378 DVLQSTHVLL388 ATPALDAVFT 398 DLEILAALFA408 AAIHDVDHPG418 VSNQFLINTN428 SELALMYNDE438 SVLENHHLAV 448 GFKLLQEDNC458 DIFQNLSKRQ468 RQSLRKMVID478 MVLATDMSKH488 MTLLADLKTM 498 VETKKVTSSG508 VLLLDNYSDR518 IQVLRNMVHC528 ADLSNPTKPL538 ELYRQWTDRI 548 MAEFFQQGDR558 ERERGMEISP568 MCDKHTASVE578 KSQVGFIDYI588 VHPLWETWAD 598 LVHPDAQEIL608 DTLEDNRDWY618 YSAI
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| Ligand Name: Thiocysteine | Ligand Info | |||||
| Structure Description | Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone | PDB:3I8V | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
HMNIPRFGVK
297 TDQEELLAQE307 LENLNKWGLN317 IFVSDYAGGR328 SLTCIMYMIF338 QERDLLKKFR 348 IPVDTMVTYM358 LTLEDHYHAD368 VAYHNSLHAA378 DVLQSTHVLL388 ATPALDAVFT 398 DLEILAALFA408 AAIHDVDHPG418 VSNQFLINTN428 SELALMYNDE438 SVLENHHLAV 448 GFKLLQEDNC458 DIFQNLSKRQ468 RQSLRKMVID478 MVLATDMSKH488 MTLLADLKTM 498 VETKKVTSSG508 VLLLDNYSDR518 IQVLRNMVHC528 ADLSNPTKPL538 ELYRQWTDRI 548 MAEFFQQGDR558 ERERGMEISP568 MCDKHTASVE578 KSQVGFIDYI588 VHPLWETWAD 598 LVHPDAQEIL608 DTLEDNRDWY618 YSAI
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Click to Show 3D Structure of This Binding Site
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| Ligand Name: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of PDE4A10 in complex with inhibitor NPV | PDB:2QYK | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
MNIPRFGVKT
298 DQEELLAQEL308 ENLNKWGLNI318 FCVSDYAGGR328 SLTCIMYMIF338 QERDLLKKFR 348 IPVDTMVTYM358 LTLEDHYHAD368 VAYHNSLHAA378 DVLQSTHVLL388 ATPALDAVFT 398 DLEILAALFA408 AAIHDVDHPG418 VSNQFLINTN428 SELALMYNDE438 SVLENHHLAV 448 GFKLLQEDNC458 DIFQNLSKRQ468 RQSLRKMVID478 MVLATDMSKH488 MTLLADLKTM 498 VETKKVTSSG508 VLLLDNYSDR518 IQVLRNMVHC528 ADLSNPTKPL538 ELYRQWTDRI 548 MAEFFQQGDR558 ERERGMEISP568 MCDKHTASVE578 KSQVGFIDYI588 VHPLWETWAD 598 LVHPDAQEIL608 DTLEDNRDWY618 YSAI
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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 .NPV or .NPV2 or .NPV3 or :3NPV;style chemicals stick;color identity;select .A:371 or .A:372 or .A:416 or .A:420 or .A:442 or .A:485 or .A:533 or .A:541 or .A:544 or .A:545 or .A:548 or .A:549 or .A:552 or .A:569 or .A:580 or .A:581 or .A:583 or .A:584 or .A:588; 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 | Fragment-based screening for inhibitors of PDE4A using enthalpy arrays and X-ray crystallography. J Biomol Screen. 2012 Apr;17(4):469-80. | ||||
| REF 2 | Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone | ||||
| REF 3 | Structures of the four subfamilies of phosphodiesterase-4 provide insight into the selectivity of their inhibitors. Biochem J. 2007 Dec 1;408(2):193-201. | ||||
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