Structure of PDB 3f81 Chain A Binding Site BS01

Receptor Information
>3f81 Chain A (length=179) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSVQDLNDLLSDGSGCYSLPSQPCNEVTPRIYVGNASVAQDIPKLQKLGI
THVLNAAEGRSFMHVNTNANFYKDSGITYLGIKANDTQEFNLSAYFERAA
DFIDQALAQKNGRVLVHCREGYSRSPTLVIAYLMMRQKMDVKSALSIVRQ
NREIGPNDGFLAQLCQLNDRLAKEGKLKP
Ligand information
Ligand IDSTT
InChIInChI=1S/C27H20FN3O5S3/c28-22-8-4-5-9-23(22)36-21-12-10-18(11-13-21)25-19(17-31(29-25)20-6-2-1-3-7-20)16-24-26(32)30(27(37)38-24)14-15-39(33,34)35/h1-13,16-17H,14-15H2,(H,33,34,35)/b24-16+
InChIKeyJNBMBOFCJMRUHR-LFVJCYFKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)CCN1C(=S)SC(=Cc2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)C1=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)CCN1C(=S)SC(=C/c2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)/C1=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)/C=C/5\C(=O)N(C(=S)S5)CCS(=O)(=O)O
FormulaC27 H20 F N3 O5 S3
Name2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain3f81 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3f81 Multidentate small-molecule inhibitors of vaccinia H1-related (VHR) phosphatase decrease proliferation of cervix cancer cells.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M69 D92 C124 R125 E126 Y128 S129 R130
Binding residue
(residue number reindexed from 1)		M63 D86 C118 R119 E120 Y122 S123 R124
Annotation score1
Binding affinityMOAD: ic50=0.074uM
PDBbind-CN: -logKd/Ki=7.13,IC50=74nM
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:0004721 phosphoprotein phosphatase activity
GO:0004722 protein serine/threonine phosphatase activity
GO:0004725 protein tyrosine phosphatase activity
GO:0005515 protein binding
GO:0008092 cytoskeletal protein binding
GO:0008138 protein tyrosine/serine/threonine phosphatase activity
GO:0016791 phosphatase activity
GO:0017018 myosin phosphatase activity
GO:0019901 protein kinase binding
GO:0030971 receptor tyrosine kinase binding
GO:0033549 MAP kinase phosphatase activity
GO:1990782 protein tyrosine kinase binding
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation
GO:0030336 negative regulation of cell migration
GO:0035335 peptidyl-tyrosine dephosphorylation
GO:0042059 negative regulation of epidermal growth factor receptor signaling pathway
GO:0043409 negative regulation of MAPK cascade
GO:0045931 positive regulation of mitotic cell cycle
GO:0046329 negative regulation of JNK cascade
GO:0050860 negative regulation of T cell receptor signaling pathway
GO:0050868 negative regulation of T cell activation
GO:0050922 negative regulation of chemotaxis
GO:0051893 regulation of focal adhesion assembly
GO:0070373 negative regulation of ERK1 and ERK2 cascade
GO:0071364 cellular response to epidermal growth factor stimulus
GO:0120183 positive regulation of focal adhesion disassembly
GO:1990264 peptidyl-tyrosine dephosphorylation involved in inactivation of protein kinase activity
Cellular Component
GO:0001772 immunological synapse
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0031514 motile cilium

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3f81, PDBe:3f81, PDBj:3f81
PDBsum3f81
PubMed19888758
UniProtP51452|DUS3_HUMAN Dual specificity protein phosphatase 3 (Gene Name=DUSP3)

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