Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17852 | Target Info | |||
| Target Name | Phosphodiesterase 9 (PDE9) | ||||
| Synonyms | High affinity cGMPspecific 3',5'cyclic phosphodiesterase 9A; High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PDE9A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1-(2-chlorophenyl)-1,5-dihydro-6-((2R)-3,3,3-trifluoro-2-methylpropyl)- | Ligand Info | |||
| Canonical SMILES | CC(CC1=NC2=C(C=NN2C3=CC=CC=C3Cl)C(=O)N1)C(F)(F)F | ||||
| InChI | 1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1 | ||||
| InChIKey | FFPXPXOAFQCNBS-MRVPVSSYSA-N | ||||
| PubChem Compound ID | 135541419 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3QI3 Crystal structure of PDE9A(Q453E) in complex with inhibitor BAY73-6691 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
PTYPKYLLSP
190 ETIEALRKPT200 FDVWLWEPNE210 MLSCLEHMYH220 DLGLVRDFSI230 NPVTLRRWLF 240 CVHDNYRNNP250 FHNFRHCFCV260 AQMMYSMVWL270 CSLQEKFSQT280 DILILMTAAI 290 CHDLDHPGYN300 NTYQINARTE310 LAVRYNDISP320 LENHHCAVAF330 QILAEPECNI 340 FSNIPPDGFK350 QIRQGMITLI360 LATDMARHAE370 IMDSFKEKME380 NFDYSNEEHM 390 TLLKMILIKC400 CDISNEVRPM410 EVAEPWVDCL420 LEEYFMQSDR430 EKSEGLPVAP 440 FMDRDKVTKA450 TAEIGFIKFV460 LIPMFETVTK470 LFPMVEEIML480 QPLWESRDRY 490 EELKRIDDAM500 KELQK
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| PDB ID: 3K3E Crystal structure of the PDE9A catalytic domain in complex with (R)-BAY73-6691 | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
LLSPETIEAL
196 RKPTFDVWLW206 EPNEMLSCLE216 HMYHDLGLVR226 DFSINPVTLR236 RWLFCVHDNY 246 RNNPFHNFRH256 CFCVAQMMYS266 MVWLCSLQEK276 FSQTDILILM286 TAAICHDLDH 296 PGYNNTYQIN306 ARTELAVRYN316 DISPLENHHC326 AVAFQILAEP336 ECNIFSNIPP 346 DGFKQIRQGM356 ITLILATDMA366 RHAEIMDSFK376 EKMENFDYSN386 EEHMTLLKMI 396 LIKCCDISNE406 VRPMEVAEPW416 VDCLLEEYFM426 QSDREKSEGL436 PVAPFMDRDK 446 VTKATAQIGF456 IKFVLIPMFE466 TVTKLFPMVE476 EIMLQPLWES486 RDRYEELKRI 496 DDAMKELQKK506
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural asymmetry of phosphodiesterase-9, potential protonation of a glutamic acid, and role of the invariant glutamine. PLoS One. 2011 Mar 31;6(3):e18092. | ||||
| REF 2 | Insight into binding of phosphodiesterase-9A selective inhibitors by crystal structures and mutagenesis. J Med Chem. 2010 Feb 25;53(4):1726-31. | ||||
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