Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17339 | Target Info | |||
| Target Name | Dual specificity protein phosphatase 10 (DUSP10) | ||||
| Synonyms | Mitogen-activated protein kinase phosphatase 5; MKP5; MKP-5; MAP kinase phosphatase 5 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | DUSP10 | ||||
| Biochemical Class | Phosphoric monoester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one | Ligand Info | |||||
| Structure Description | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydropyrido[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | PDB:7UMV | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
HMAELTPILP
327 FLFLGNEQDA337 QDLDTMQRLN347 IGYVINVTTH357 LPLYHYEKGL367 FNYKRLPATD 377 SNKQNLRQYF387 EEAFEFIEEA397 HQCGKGLLIH407 CQAGVSRSAT417 IVIAYLMKHT 427 RMTMTDAYKF437 VKGKRPIISP447 NLNFMGQLLE457 FEEDLNNGVT467 |
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| Ligand Name: 3,3-Dimethyl-1-[(9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)sulfanyl]butan-2-one | Ligand Info | |||||
| Structure Description | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | PDB:7U4O | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
SHMAELTPIL
326 PFLFLGNEQD336 AQDLDTMQRL346 NIGYVINVTT356 HLPLYHYEKG366 LFNYKRLPAT 376 DSNKQNLRQY386 FEEAFEFIEE396 AHQCGKGLLI406 HCQAGVSRSA416 TIVIAYLMKH 426 TRMTMTDAYK436 FVKGKRPIIS446 PNLNFMGQLL456 EFEEDLNNGV466 |
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| Ligand Name: 1-[(Benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one | Ligand Info | |||||
| Structure Description | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | PDB:7UMU | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [1] |
| PDB Sequence |
MAELTPILPF
328 LFLGNEQDAQ338 DLDTMQRLNI348 GYVINVTTHL358 PLYHYEKGLF368 NYKRLPATDS 378 NKQNLRQYFE388 EAFEFIEEAH398 QCGKGLLIHC408 QAGVSRSATI418 VIAYLMKHTR 428 MTMTDAYKFV438 KGKRPIISPN448 LNFMGQLLEF458 EEDLNNGVT
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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 .NUN or .NUN2 or .NUN3 or :3NUN;style chemicals stick;color identity;select .A:413 or .A:416 or .A:417 or .A:420 or .A:431 or .A:432 or .A:435 or .A:445 or .A:446 or .A:447 or .A:448 or .A:451 or .A:452 or .A:455; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one | Ligand Info | |||||
| Structure Description | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | PDB:7UN4 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
SHMAELTPIL
326 PFLFLGNEQD336 AQDLDTMQRL346 NIGYVINVTT356 HLPLYHYEKG366 LFNYKRLPAT 376 DSNKQNLRQY386 FEEAFEFIEE396 AHQCGKGLLI406 HCQAGVSRSA416 TIVIAYLMKH 426 TRMTMTDAYK436 FVKGKRPIIS446 PNLNFMGQLL456 EFEEDLNNGV466 |
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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 .NVF or .NVF2 or .NVF3 or :3NVF;style chemicals stick;color identity;select .A:413 or .A:416 or .A:417 or .A:420 or .A:431 or .A:432 or .A:435 or .A:445 or .A:446 or .A:447 or .A:448 or .A:451 or .A:452 or .A:455; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,3-Dimethyl-1-[[9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]thio]-2-butanone | Ligand Info | |||||
| Structure Description | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | PDB:6MC1 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
AELTPILPFL
329 FLGNEQDAQD339 LDTMQRLNIG349 YVINVTTHLP359 LYHYEKGLFN369 YKRLPATDSN 379 KQNLRQYFEE389 AFEFIEEAHQ399 CGKGLLIHCQ409 AGVSRSATIV419 IAYLMKHTRM 429 TMTDAYKFVK439 GKRPIISPNL449 NFMGQLLEFE459 EDLNNGV
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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 .CJA or .CJA2 or .CJA3 or :3CJA;style chemicals stick;color identity;select .A:413 or .A:416 or .A:417 or .A:420 or .A:431 or .A:432 or .A:435 or .A:439 or .A:445 or .A:446 or .A:447 or .A:448 or .A:451 or .A:452 or .A:455; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(9-Chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one | Ligand Info | |||||
| Structure Description | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | PDB:7UN0 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [1] |
| PDB Sequence |
AELTPILPFL
329 FLGNEQDAQD339 LDTMQRLNIG349 YVINVTTHLP359 LYHYEKGLFN369 YKRLPATDSN 379 KQNLRQYFEE389 AFEFIEEAHQ399 CGKGLLIHCQ409 AGVSRSATIV419 IAYLMKHTRM 429 TMTDAYKFVK439 GKRPIISPNL449 NFMGQLLEFE459 EDLNNGVT
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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 .NV3 or .NV32 or .NV33 or :3NV3;style chemicals stick;color identity;select .A:413 or .A:416 or .A:417 or .A:420 or .A:431 or .A:432 or .A:435 or .A:445 or .A:446 or .A:447 or .A:448 or .A:451 or .A:452 or .A:455; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one | Ligand Info | |||||
| Structure Description | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | PDB:7U4R | ||||
| Method | X-ray diffraction | Resolution | 3.14 Å | Mutation | No | [1] |
| PDB Sequence |
AELTPILPFL
329 FLGNEQDAQD339 LDTMQRLNIG349 YVINVTTHLP359 LYHYEKGLFN369 YKRLPATDSN 379 KQNLRQYFEE389 AFEFIEEAHQ399 CGKGLLIHCQ409 AGVSRSATIV419 IAYLMKHTRM 429 TMTDAYKFVK439 GKRPIISPNL449 NFMGQLLEFE459 EDLNNGV
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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 .L8R or .L8R2 or .L8R3 or :3L8R;style chemicals stick;color identity;select .A:412 or .A:413 or .A:416 or .A:417 or .A:420 or .A:431 or .A:432 or .A:435 or .A:439 or .A:445 or .A:446 or .A:447 or .A:448 or .A:451 or .A:452 or .A:455; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors. Eur J Med Chem. 2022 Dec 5;243:114712. | ||||
| REF 2 | An allosteric site on MKP5 reveals a strategy for small-molecule inhibition. Sci Signal. 2020 Aug 25;13(646):eaba3043. | ||||
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