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 | Guanosine-5'-Monophosphate | Ligand Info | |||
| Canonical SMILES | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N | ||||
| InChI | 1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 | ||||
| InChIKey | RQFCJASXJCIDSX-UUOKFMHZSA-N | ||||
| PubChem Compound ID | 135398631 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3DY8 Human Phosphodiesterase 9 in complex with product 5'-GMP (E+P complex) | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
GSHMTYPKYL
187 LSPETIEALR197 KPTFDVWLWE207 PNEMLSCLEH217 MYHDLGLVRD227 FSINPVTLRR 237 WLFCVHDNYR247 NNPFHNFRHC257 FCVAQMMYSM267 VWLCSLQEKF277 SQTDILILMT 287 AAICHDLDHP297 GYNNTYQINA307 RTELAVRYND317 ISPLENHHCA327 VAFQILAEPE 337 CNIFSNIPPD347 GFKQIRQGMI357 TLILATDMAR367 HAEIMDSFKE377 KMENFDYSNE 387 EHMTLLKMIL397 IKCCDISNEV407 RPMEVAEPWV417 DCLLEEYFMQ427 SDREKSEGLP 437 VAPFMDRDKV447 TKATAQIGFI457 KFVLIPMFET467 VTKLFPMVEE477 IMLQPLWESR 487 DRYEELKRID497 DAMKELQK
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| PDB ID: 3DYS human phosphodiestrase-5'GMP complex (EP), produced by soaking with 20mM cGMP+20 mM MnCl2+20 mM MgCl2 for 2 hours, and flash-cooled to liquid nitrogen temperature when substrate was still abudant. | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
TYPKYLLSPE
191 TIEALRKPTF201 DVWLWEPNEM211 LSCLEHMYHD221 LGLVRDFSIN231 PVTLRRWLFC 241 VHDNYRNNPF251 HNFRHCFCVA261 QMMYSMVWLC271 SLQEKFSQTD281 ILILMTAAIC 291 HDLDHPGYNN301 TYQINARTEL311 AVRYNDISPL321 ENHHCAVAFQ331 ILAEPECNIF 341 SNIPPDGFKQ351 IRQGMITLIL361 ATDMARHAEI371 MDSFKEKMEN381 FDYSNEEHMT 391 LLKMILIKCC401 DISNEVRPME411 VAEPWVDCLL421 EEYFMQSDRE431 KSEGLPVAPF 441 MDRDKVTKAT451 AQIGFIKFVL461 IPMFETVTKL471 FPMVEEIMLQ481 PLWESRDRYE 491 ELKRIDDAMK501 ELQK
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for the catalytic mechanism of human phosphodiesterase 9. Proc Natl Acad Sci U S A. 2008 Sep 9;105(36):13309-14. | ||||
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