Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02001 | Target Info | |||
| Target Name | Phosphodiesterase 4D (PDE4D) | ||||
| Synonyms | cAMP-specific 3',5'-cyclic phosphodiesterase 4D; PDE43; DPDE3 | ||||
| Target Type | Successful Target | ||||
| Gene Name | PDE4D | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Rolipram | Ligand Info | |||
| Canonical SMILES | COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3 | ||||
| InChI | 1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) | ||||
| InChIKey | HJORMJIFDVBMOB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5092 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3G4K Crystal structure of human phosphodiesterase 4d with rolipram | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [1] |
| PDB Sequence |
FGVKTEQEDV
257 LAKELEDVNK267 WGLHVFRIAE277 LSGNRPLTVI287 MHTIFQERDL297 LKTFKIPVDT 307 LITYLMTLED317 HYHADVAYHN327 NIHAADVVQS337 THVLLSTPAL347 EAVFTDLEIL 357 AAIFASAIHD367 VDHPGVSNQF377 LINTNSELAL387 MYNDSSVLEN397 HHLAVGFKLL 407 QEENCDIFQN417 LTKKQRQSLR427 KMVIDIVLAT437 DMSKHMNLLA447 DLKTMVETKK 457 VTSSGVLLLD467 NYSDRIQVLQ477 NMVHCADLSN487 PTKPLQLYRQ497 WTDRIMEEFF 507 RQGDRERERG517 MEISPMCDKH527 NASVEKSQVG537 FIDYIVHPLW547 ETWADLVHPD 557 AQDILDTLED567 NREWYQSTIP577
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| PDB ID: 1OYN Crystal structure of PDE4D2 in complex with (R,S)-rolipram | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
IPRFGVKTEQ
88 EDVLAKELED98 VNKWGLHVFR108 IAELSGNRPL118 TVIMHTIFQE128 RDLLKTFKIP 138 VDTLITYLMT148 LEDHYHADVA158 YHNNIHAADV168 VQSTHVLLST178 PALEAVFTDL 188 EILAAIFASA198 IHDVDHPGVS208 NQFLINTNSE218 LALMYNDSSV228 LENHHLAVGF 238 KLLQEENCDI248 FQNLTKKQRQ258 SLRKMVIDIV268 LATDMSKHMN278 LLADLKTMVE 288 TKKVTSSGVL298 LLDNYSDRIQ308 VLQNMVHCAD318 LSNPTKPLQL328 YRQWTDRIME 338 EFFRQGDRER348 ERGMEISPMC358 DKHNASVEKS368 QVGFIDYIVH378 PLWETWADLV 388 HPDAQDILDT398 LEDNREWYQS408 TIPQ
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| PDB ID: 1Q9M Three dimensional structures of PDE4D in complex with roliprams and implication on inhibitor selectivity | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
IPRFGVKTEQ
88 EDVLAKELED98 VNKWGLHVFR108 IAELSGNRPL118 TVIMHTIFQE128 RDLLKTFKIP 138 VDTLITYLMT148 LEDHYHADVA158 YHNNIHAADV168 VQSTHVLLST178 PALEAVFTDL 188 EILAAIFASA198 IHDVDHPGVS208 NQFLINTNSE218 LALMYNDSSV228 LENHHLAVGF 238 KLLQEENCDI248 FQNLTKKQRQ258 SLRKMVIDIV268 LATDMSKHMN278 LLADLKTMVE 288 TKKVTSSGVL298 LLDNYSDRIQ308 VLQNMVHCAD318 LSNPTKPLQL328 YRQWTDRIME 338 EFFRQGDRER348 ERGMEISPMC358 DKHNASVEKS368 QVGFIDYIVH378 PLWETWADLV 388 HPDAQDILDT398 LEDNREWYQS408 TIPQ
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| PDB ID: 1TBB Catalytic Domain Of Human Phosphodiesterase 4D In Complex With Rolipram | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
QEDVLAKELE
97 DVNKWGLHVF107 RIAELSGNRP117 LTVIMHTIFQ127 ERDLLKTFKI137 PVDTLITYLM 147 TLEDHYHADV157 AYHNNIHAAD167 VVQSTHVLLS177 TPALEAVFTD187 LEILAAIFAS 197 AIHDVDHPGV207 SNQFLINTNS217 ELALMYNDSS227 VLENHHLAVG237 FKLLQEENCD 247 IFQNLTKKQR257 QSLRKMVIDI267 VLATDMSKHM277 NLLADLKTMV287 ETKKVTVLLL 300 DNYSDRIQVL310 QNMVHCADLS320 NPTKPLQLYR330 QWTDRIMEEF340 FRQGDRERER 350 GMEISPMCDK360 HNASVEKSQV370 GFIDYIVHPL380 WETWADLVHP390 DAQDILDTLE 400 DNREWYQSTI410 P
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design of phosphodiesterase 4D (PDE4D) allosteric modulators for enhancing cognition with improved safety. Nat Biotechnol. 2010 Jan;28(1):63-70. | ||||
| REF 2 | Three-dimensional structures of PDE4D in complex with roliprams and implication on inhibitor selectivity. Structure. 2003 Jul;11(7):865-73. | ||||
| REF 3 | A glutamine switch mechanism for nucleotide selectivity by phosphodiesterases. Mol Cell. 2004 Jul 23;15(2):279-86. | ||||
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