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 | (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde | Ligand Info | |||
| Canonical SMILES | COC1=C(C=C2C(N(CCC2=C1)C=O)CCC3=CNC4=CC=CC=C43)OC | ||||
| InChI | 1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1 | ||||
| InChIKey | PIORUUQSJASDET-FQEVSTJZSA-N | ||||
| PubChem Compound ID | 139267731 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6INK Crystal structure of PDE4D complexed with a novel inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.70 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 STI
|
|||||
|
|
||||||
| PDB ID: 6INM Crystal structure of PDE4D complexed with a novel inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.00 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 STI
|
|||||
|
|
||||||
| 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. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.