Structure of PDB 6mc1 Chain A Binding Site BS01

Receptor Information
>6mc1 Chain A (length=147) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFN
YKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIV
IAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGV
Ligand information
Ligand IDCJA
InChIInChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3
InChIKeyZVUPMFXOKKTVQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
OpenEye OEToolkits 2.0.6CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC2
ACDLabs 12.01c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3
FormulaC17 H20 N2 O S3
Name3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
ChEMBLCHEMBL1575436
DrugBank
ZINCZINC000001038456
PDB chain6mc1 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mc1 An allosteric site on MKP5 reveals a strategy for small-molecule inhibition.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M431 T432 Y435 P447 M452
Binding residue
(residue number reindexed from 1)		M112 T113 Y116 P128 M133
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.16: protein-serine/threonine phosphatase.
3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0017017 MAP kinase tyrosine/serine/threonine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6mc1, PDBe:6mc1, PDBj:6mc1
PDBsum6mc1
PubMed32843541
UniProtQ9Y6W6|DUS10_HUMAN Dual specificity protein phosphatase 10 (Gene Name=DUSP10)

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