Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T04123 | Target Info | |||
| Target Name | Serine/threonine-protein phosphatase 5 (PPP5C) | ||||
| Synonyms | Protein phosphatase T; PPT protein; PPP5; PP5; PP-T | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | PPP5C | ||||
| Biochemical Class | Phosphoric monoester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Aquathol | Ligand Info | |||
| Canonical SMILES | C1CC2C(C(C1O2)C(=O)O)C(=O)O | ||||
| InChI | 1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6+ | ||||
| InChIKey | GXEKYRXVRROBEV-FBXFSONDSA-N | ||||
| PubChem Compound ID | 168842 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3H61 Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms originally soaked with norcantharidin (which is present in the structure in the hydrolyzed form) | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
YSGPKLEDGK
185 VTISFMKELM195 QWYKDQKKLH205 RKCAYQILVQ215 VKEVLSKLST225 LVETTLKETE 235 KITVCGDTHG245 QFYDLLNIFE255 LNGLPSETNP265 YIFNGDFVDR275 GSFSVEVILT 285 LFGFKLLYPD295 HFHLLRGNHE305 TDNMNQIYGF315 EGEVKAKYTA325 QMYELFSEVF 335 EWLPLAQCIN345 GKVLIMHGGL355 FSEDGVTLDD365 IRKIERNRQP375 PDSGPMCDLL 385 WSDPQPQNGR395 SISKRGVSCQ405 FGPDVTKAFL415 EENNLDYIIR425 SHEVKAEGYE 435 VAHGGRCVTV445 FSAPNYCDQM455 GNKASYIHLQ465 GSDLRPQFHQ475 FTAVPHPNVK 485 PMAYA
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| PDB ID: 3H64 Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms complexed with endothall | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
YSGPKLEDGK
185 VTISFMKELM195 QWYKDQKKLH205 RKCAYQILVQ215 VKEVLSKLST225 LVETTLKETE 235 KITVCGDTHG245 QFYDLLNIFE255 LNGLPSETNP265 YIFNGDFVDR275 GSFSVEVILT 285 LFGFKLLYPD295 HFHLLRGNHE305 TDNMNQIYGF315 EGEVKAKYTA325 QMYELFSEVF 335 EWLPLAQCIN345 GKVLIMHGGL355 FSEDGVTLDD365 IRKIERNRQP375 PDSGPMCDLL 385 WSDPQPQNGR395 SISKRGVSCQ405 FGPDVTKAFL415 EENNLDYIIR425 SHEVKAEGYE 435 VAHGGRCVTV445 FSAPNYCDQM455 GNKASYIHLQ465 GSDLRPQFHQ475 FTAVPHPNV |
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| PDB ID: 3H69 Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Zn2+ atoms complexed with endothall | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
YSGPKLEDGK
185 VTISFMKELM195 QWYKDQKKLH205 RKCAYQILVQ215 VKEVLSKLST225 LVETTLKETE 235 KITVCGDTHG245 QFYDLLNIFE255 LNGLPSETNP265 YIFNGDFVDR275 GSFSVEVILT 285 LFGFKLLYPD295 HFHLLRGNHE305 TDNMNQIYGF315 EGEVKAKYTA325 QMYELFSEVF 335 EWLPLAQCIN345 GKVLIMHGGL355 FSEDGVTLDD365 IRKIERNRQP375 PDSGPMCDLL 385 WSDPQPQNGR395 SISKRGVSCQ405 FGPDVTKAFL415 EENNLDYIIR425 SHEVKAEGYE 435 VAHGGRCVTV445 FSAPNYCDQM455 GNKASYIHLQ465 GSDLRPQFHQ475 FTAVPHPNVK 485 PMAYA
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin. J Med Chem. 2009 Aug 13;52(15):4838-43. | ||||
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