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 | 6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarbaldehyde | Ligand Info | |||
| Canonical SMILES | COC1=C(C=C2CN(CCC2=C1)C=O)OC | ||||
| InChI | 1S/C12H15NO3/c1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2/h5-6,8H,3-4,7H2,1-2H3 | ||||
| InChIKey | ARFLPTKBAXCEKC-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 11138678 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6IMD Crystal structure of PDE4D complexed with a novel inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
EQEDVLAKEL
96 EDVNKWGLHV106 FRIAELSGNR116 PLTVIMHTIF126 QERDLLKTFK136 IPVDTLITYL 146 MTLEDHYHAD156 VAYHNNIHAA166 DVVQSTHVLL176 STPALEAVFT186 DLEILAAIFA 196 SAIHDVDHPG206 VSNQFLINTN216 SELALMYNDS226 SVLENHHLAV236 GFKLLQEENC 246 DIFQNLTKKQ256 RQSLRKMVID266 IVLATDMSKH276 MNLLADLKTM286 VETKKVTSSG 296 VLLLDNYSDR306 IQVLQNMVHC316 ADLSNPTKPL326 QLYRQWTDRI336 MEEFFRQGDR 346 ERERGMEISP356 MCDKHNASVE366 KSQVGFIDYI376 VHPLWETWAD386 LVHPDAQDIL 396 DTLEDNREWY406 QSTIP
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| PDB ID: 6IMB Crystal structure of PDE4D complexed with a novel inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [1] |
| 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 ETKKVTSSGV 297 LLLDNYSDRI307 QVLQNMVHCA317 DLSNPTKPLQ327 LYRQWTDRIM337 EEFFRQGDRE 347 RERGMEISPM357 CDKHNASVEK367 SQVGFIDYIV377 HPLWETWADL387 VHPDAQDILD 397 TLEDNREWYQ407 STIP
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent. J Med Chem. 2019 Jun 13;62(11):5579-5593. | ||||
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