Structure of PDB 4wh9 Chain A Binding Site BS01

Receptor Information
>4wh9 Chain A (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRELIGDYSKAFLLQTVDGKHQDLKYISPETMVALLTGKFSNIVDKFVIV
DCRYPYEYEGGHIKTAVNLPLERDAESFLLKSPIAPCSLDKRVILIFHSE
FSSERGPRMCRFIRERDRAVNDYPSLYYPEMYILKGGYKEFFPQHPNFCE
PQDYRPMNHEAFKDELKTFRLKTRSWA
Ligand information
Ligand ID3M8
InChIInChI=1S/C9H8FNO4S2/c10-8-3-6(12)4-9(7(8)5-11)16-1-2-17(13,14)15/h3-4,12H,1-2H2,(H,13,14,15)
InChIKeyZFJOGPQOJAOGAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1
OpenEye OEToolkits 1.9.2c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O
ACDLabs 12.01O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N
FormulaC9 H8 F N O4 S2
Name2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
ChEMBLCHEMBL5315930
DrugBank
ZINCZINC000219659353
PDB chain4wh9 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4wh9 Inhibition of CDC25B Phosphatase Through Disruption of Protein-Protein Interaction.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D397 L398 C484 R485 R488 R492
Binding residue
(residue number reindexed from 1)		D23 L24 C110 R111 R114 R118
Annotation score1
Binding affinityMOAD: ic50=2.2mM
PDBbind-CN: -logKd/Ki=3.00,IC50=1mM
Enzymatic activity
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:1902751 positive regulation of cell cycle G2/M phase transition

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4wh9, PDBe:4wh9, PDBj:4wh9
PDBsum4wh9
PubMed25423142
UniProtP30305|MPIP2_HUMAN M-phase inducer phosphatase 2 (Gene Name=CDC25B)

[Back to BioLiP]