Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Cobalt Hexammine Ion | Ligand Info | |||||
| Structure Description | Phosphatase domain of PP5 bound to a phosphomimetic Cdc37 substrate peptide | PDB:5HPE | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | Yes | [1] |
| PDB Sequence |
EYSGPKLEDG
184 KVTISFMKEL194 MQWYKDQKKL204 HRKCAYQILV214 QVKEVLSKLS224 TLVETTLKET 234 EKITVCGDTH244 GQFYDLLNIF254 ELNGLPSETN264 PYIFNGDFVD274 RGSFSVEVIL 284 TLFGFKLLYP294 DHFHLLRGNH304 ETDNMNQIYG314 FEGEVKAKYT324 AQMYELFSEV 334 FEWLPLAQCI344 NGKVLIMHGG354 LFSEDGVTLD364 DIRKIERNRQ374 PPDSGPMCDL 384 LWSDPQPQNG394 RSISKRGVSC404 QFGPDVTKAF414 LEENNLDYII424 RSHEVKAEGY 434 EVAHGGRCVT444 VFSAPNYCDQ454 MGNKASYIHL464 QGSDLRPQFH474 QFTAVPHPNV 484 KPMAYAWDHI1010 EVEDDE
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| Ligand Name: (1s,2r,3s,4r,5s)-5-Methyl-7-Oxabicyclo[2.2.1]heptane-2,3-Dicarboxylic Acid | Ligand Info | |||||
| Structure Description | Co-crystal structures of PP5 in complex with 5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid | PDB:4ZX2 | ||||
| Method | X-ray diffraction | Resolution | 1.23 Å | Mutation | No | [2] |
| PDB Sequence |
GASMTIEDEY
176 SGPKLEDGKV186 TISFMKELMQ196 WYKDQKKLHR206 KCAYQILVQV216 KEVLSKLSTL 226 VETTLKETEK236 ITVCGDTHGQ246 FYDLLNIFEL256 NGLPSETNPY266 IFNGDFVDRG 276 SFSVEVILTL286 FGFKLLYPDH296 FHLLRGNHET306 DNMNQIYGFE316 GEVKAKYTAQ 326 MYELFSEVFE336 WLPLAQCING346 KVLIMHGGLF356 SEDGVTLDDI366 RKIERNRQPP 376 DSGPMCDLLW386 SDPQPQNGRS396 ISKRGVSCQF406 GPDVTKAFLE416 ENNLDYIIRS 426 HEVKAEGYEV436 AHGGRCVTVF446 SAPNYCDQMG456 NKASYIHLQG466 SDLRPQFHQF 476 TAVPHPNVKP486 MAYAN
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| Ligand Name: (1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Structure of PP5C with LB-100; 7-oxabicyclo[2.2.1]heptane-2,3-dicarbonyl moiety modeled in the density | PDB:5WG8 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [3] |
| PDB Sequence |
IEDEYSGPKL
181 EDGKVTISFM191 KELMQWYKDQ201 KKLHRKCAYQ211 ILVQVKEVLS221 KLSTLVETTL 231 KETEKITVCG241 DTHGQFYDLL251 NIFELNGLPS261 ETNPYIFNGD271 FVDRGSFSVE 281 VILTLFGFKL291 LYPDHFHLLR301 GNHETDNMNQ311 IYGFEGEVKA321 KYTAQMYELF 331 SEVFEWLPLA341 QCINGKVLIM351 HGGLFSEDGV361 TLDDIRKIER371 NRQPPDSGPM 381 CDLLWSDPQP391 QNGRSISKRG401 VSCQFGPDVT411 KAFLEENNLD421 YIIRSHEVKA 431 EGYEVAHGGR441 CVTVFSAPNY451 CDQMGNKASY461 IHLQGSDLRP471 QFHQFTAVPH 481 PNVKPMAYAN491
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LB1 or .LB12 or .LB13 or :3LB1;style chemicals stick;color identity;select .A:242 or .A:244 or .A:271 or .A:275 or .A:303 or .A:304 or .A:352 or .A:400 or .A:427 or .A:428 or .A:429 or .A:446 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Phenyl-1H-1,2,3-triazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Protein Phosphatase 5C (PP5C) in complex with a triazole inhibitor | PDB:5UI1 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [4] |
| PDB Sequence |
GPKLEDGKVT
187 ISFMKELMQW197 YKDQKKLHRK207 CAYQILVQVK217 EVLSKLSTLV227 ETTLKETEKI 237 TVCGDTHGQF247 YDLLNIFELN257 GLPSETNPYI267 FNGDFVDRGS277 FSVEVILTLF 287 GFKLLYPDHF297 HLLRGNHETD307 NMNQIYGFEG317 EVKAKYTAQM327 YELFSEVFEW 337 LPLAQCINGK347 VLIMHGGLFS357 EDGVTLDDIR367 KIERNRQPPD377 SGPMCDLLWS 387 DPQPQNGRSI397 SKRGVSCQFG407 PDVTKAFLEE417 NNLDYIIRSH427 EVKAEGYEVA 437 HGGRCVTVFS447 APNYCDQMGN457 KASYIHLQGS467 DLRPQFHQFT477 AVPHPNVKPM 487 AY
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8D4 or .8D42 or .8D43 or :38D4;style chemicals stick;color identity;select .A:242 or .A:244 or .A:271 or .A:275 or .A:303 or .A:304 or .A:309 or .A:313 or .A:352 or .A:386 or .A:400 or .A:427 or .A:451; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1r,2s,3r,4s,5s)-5-(Propoxymethyl)-7-Oxabicyclo[2.2.1]heptane-2,3-Dicarboxylic Acid | Ligand Info | |||||
| Structure Description | Co-crystal structures of PP5 in complex with 5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid | PDB:4ZVZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| 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 PM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4TF or .4TF2 or .4TF3 or :34TF;style chemicals stick;color identity;select .A:242 or .A:244 or .A:271 or .A:275 or .A:303 or .A:304 or .A:352 or .A:400 or .A:427 or .A:428 or .A:429 or .A:446 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1r,2s,3r,4s)-2,3-Dimethyl-7-Oxabicyclo[2.2.1]heptane-2,3-Dicarboxylic Acid | Ligand Info | |||||
| Structure Description | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms originally soaked with cantharidin (which is present in the structure in the hydrolyzed form) | PDB:3H63 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NHC or .NHC2 or .NHC3 or :3NHC;style chemicals stick;color identity;select .A:242 or .A:244 or .A:271 or .A:275 or .A:303 or .A:304 or .A:352 or .A:400 or .A:427 or .A:428 or .A:429 or .A:446 or .A:451; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Aquathol | Ligand Info | |||||
| Structure Description | 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) | PDB:3H61 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ENL or .ENL2 or .ENL3 or :3ENL;style chemicals stick;color identity;select .A:242 or .A:244 or .A:271 or .A:275 or .A:303 or .A:304 or .A:352 or .A:400 or .A:427 or .A:428 or .A:429 or .A:446 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and functional basis of protein phosphatase 5 substrate specificity. Proc Natl Acad Sci U S A. 2016 Aug 9;113(32):9009-14. | ||||
| REF 2 | Crystal structures and mutagenesis of PPP-family ser/thr protein phosphatases elucidate the selectivity of cantharidin and novel norcantharidin-based inhibitors of PP5C. Biochem Pharmacol. 2016 Jun 1;109:14-26. | ||||
| REF 3 | The Antitumor Drug LB-100 Is a Catalytic Inhibitor of Protein Phosphatase 2A (PPP2CA) and 5 (PPP5C) Coordinating with the Active-Site Catalytic Metals in PPP5C. Mol Cancer Ther. 2019 Mar;18(3):556-566. | ||||
| REF 4 | Crystal Structure Human PP5C in Complex with an Inhibitor | ||||
| REF 5 | 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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