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 | Roflumilast | Ligand Info | |||
| Canonical SMILES | C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F | ||||
| InChI | 1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) | ||||
| InChIKey | MNDBXUUTURYVHR-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 449193 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3G4L Crystal structure of human phosphodiesterase 4d with roflumilast | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
GVKTEQEDVL
258 AKELEDVNKW268 GLHVFRIAEL278 SGNRPLTVIM288 HTIFQERDLL298 KTFKIPVDTL 308 ITYLMTLEDH318 YHADVAYHNN328 IHAADVVQST338 HVLLSTPALE348 AVFTDLEILA 358 AIFASAIHDV368 DHPGVSNQFL378 INTNSELALM388 YNDSSVLENH398 HLAVGFKLLQ 408 EENCDIFQNL418 TKKQRQSLRK428 MVIDIVLATD438 MSKHMNLLAD448 LKTMVETKKV 458 TGVLLLDNYS470 DRIQVLQNMV480 HCADLSNPTK490 PLQLYRQWTD500 RIMEEFFRQG 510 DRERERGMEI520 SPMCDKHNAS530 VEKSQVGFID540 YIVHPLWETW550 ADLVHPDAQD 560 ILDTLEDNRE570 WYQSTIP
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| PDB ID: 1XOQ Catalytic Domain Of Human Phosphodiesterase 4D In Complex With Roflumilast | ||||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [2] |
| PDB Sequence |
TEQEDVLAKE
95 LEDVNKWGLH105 VFRIAELSGN115 RPLTVIMHTI125 FQERDLLKTF135 KIPVDTLITY 145 LMTLEDHYHA155 DVAYHNNIHA165 ADVVQSTHVL175 LSTPALEAVF185 TDLEILAAIF 195 ASAIHDVDHP205 GVSNQFLINT215 NSELALMYND225 SSVLENHHLA235 VGFKLLQEEN 245 CDIFQNLTKK255 QRQSLRKMVI265 DIVLATDMSK275 HMNLLADLKT285 MVETKKVTSS 295 GVLLLDNYSD305 RIQVLQNMVH315 CADLSNPTKP325 LQLYRQWTDR335 IMEEFFRQGD 345 RERERGMEIS355 PMCDKHNASV365 EKSQVGFIDY375 IVHPLWETWA385 DLVHPDAQDI 395 LDTLEDNREW405 YQSTIP
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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 | Structural basis for the activity of drugs that inhibit phosphodiesterases. Structure. 2004 Dec;12(12):2233-47. | ||||
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