Structure of PDB 4wh7 Chain A Binding Site BS01

Receptor Information

>4wh7 Chain A (length=178) Species: 9606 (Homo sapiens)

DHRELIGDYSKAFLLQTVDGKHQDLKYISPETMVALLTGKFSNIVDKFVI
VDCRYPYEYEGGHIKTAVNLPLERDAESFLLKSPIAPCSLDKRVILIFHS
EFSSERGPRMCRFIRERDRAVNDYPSLYYPEMYILKGGYKEFFPQHPNFC
EPQDYRPMNHEAFKDELKTFRLKTRSWA

Ligand information

• Ligand ID: 8H8
• InChI: InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H
• InChIKey: REIVHYDACHXPNH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1cc(c(cc1O)F)C#N
  CACTVS 3.385: Oc1ccc(C#N)c(F)c1
  ACDLabs 12.01: Fc1c(C#N)ccc(O)c1
• Formula: C7 H4 F N O
• Name: 2-fluoro-4-hydroxybenzonitrile
• ZINC: ZINC000000161696
• PDB chain: 4wh7 Chain A Residue 607

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wh7 Inhibition of CDC25B Phosphatase Through Disruption of Protein-Protein Interaction.
• Resolution: 1.62 Å
• Binding residue (original residue number in PDB): L398 R485 R488
• Binding residue (residue number reindexed from 1): L25 R112 R115
• Annotation score: 1
• Binding affinity: MOAD: ic50>5mM
  PDBbind-CN: -logKd/Ki=2.30,IC50>5mM

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

External links

• PDB: RCSB:4wh7, PDBe:4wh7, PDBj:4wh7
• PDBsum: 4wh7
• PubMed: 25423142
• UniProt: P30305|MPIP2_HUMAN M-phase inducer phosphatase 2 (Gene Name=CDC25B)