Receptor
PDB id Resolution Class Description Source Keywords
4WH9 1.5 Å EC: 3.1.3.48 STRUCTURE OF THE CDC25B PHOSPHATASE CATALYTIC DOMAIN WITH BO INHIBITOR HOMO SAPIENS PHOSPHATASE INHIBITOR FRAGMENT HYDROLASE-HYDROLASE INHIBICOMPLEX
Ref.: INHIBITION OF CDC25B PHOSPHATASE THROUGH DISRUPTION PROTEIN-PROTEIN INTERACTION. ACS CHEM.BIOL. V. 10 390 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:604;
A:602;
A:603;
A:605;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:606;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
3M8 A:601;
Valid;
none;
ic50 = 2.2 mM
277.293 C9 H8 F N O4 S2 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WH9 1.5 Å EC: 3.1.3.48 STRUCTURE OF THE CDC25B PHOSPHATASE CATALYTIC DOMAIN WITH BO INHIBITOR HOMO SAPIENS PHOSPHATASE INHIBITOR FRAGMENT HYDROLASE-HYDROLASE INHIBICOMPLEX
Ref.: INHIBITION OF CDC25B PHOSPHATASE THROUGH DISRUPTION PROTEIN-PROTEIN INTERACTION. ACS CHEM.BIOL. V. 10 390 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4WH9 ic50 = 2.2 mM 3M8 C9 H8 F N O4 S2 c1c(cc(c(c....
2 4WH7 ic50 > 5 mM 8H8 C7 H4 F N O c1cc(c(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4WH9 ic50 = 2.2 mM 3M8 C9 H8 F N O4 S2 c1c(cc(c(c....
2 4WH7 ic50 > 5 mM 8H8 C7 H4 F N O c1cc(c(cc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4WH9 ic50 = 2.2 mM 3M8 C9 H8 F N O4 S2 c1c(cc(c(c....
2 4WH7 ic50 > 5 mM 8H8 C7 H4 F N O c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3M8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3M8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WH9; Ligand: 3M8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4wh9.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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