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 24 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 23 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 14 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: 35
This union binding pocket(no: 1) in the query (biounit: 4wh9.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CSD ACD 0.01023 0.44614 None
2 2VAT COA 0.02297 0.41208 1.63934
3 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.00121 0.47731 1.97368
4 1PZ1 NAP 0.01699 0.42718 2.73224
5 5FYR INS 0.008466 0.41488 2.73224
6 5IBE 69M 0.03365 0.4142 2.73224
7 2Q2Y ADP 0.03482 0.40295 2.73224
8 2Q2Y MKR 0.03367 0.40295 2.73224
9 5IR4 ZPE 0.04159 0.40063 3.27869
10 2YVF FAD 0.01135 0.46767 3.82514
11 2YVF NAD 0.0116 0.46767 3.82514
12 4JLV ADP 0.0111 0.40916 3.82514
13 3UST FAD 0.01016 0.40282 3.82514
14 4D0G GTP 0.02839 0.40399 4.57143
15 1ZPD CIT 0.0009829 0.45155 4.91803
16 1ATL 0QI 0.02444 0.40779 4.91803
17 2J8C SPO 0.04366 0.4239 5.46448
18 5UGW GSH 0.0003167 0.43282 5.71429
19 5EY0 GTP 0.006909 0.43186 6.01093
20 3KRO DST 0.01685 0.42908 6.01093
21 5V13 JH3 0.002821 0.46103 6.55738
22 3ETG GLU 0.03092 0.43955 6.55738
23 4Q0L V14 0.01132 0.41457 6.55738
24 1BGQ RDC 0.02205 0.43987 7.65027
25 3E8T UQ8 0.03746 0.43616 7.65027
26 2BOY BHO 0.004789 0.4188 7.65027
27 5U5G NAP 0.02238 0.41145 7.65027
28 2RH1 CAU 0.00727 0.43348 8.19672
29 5BYZ 4WE 0.02786 0.4059 9.83607
30 3T03 3T0 0.0289 0.40277 9.83607
31 4IS0 1R4 0.001431 0.49409 10.929
32 2P1C GG3 0.0213 0.41546 13.6612
33 1RJD SAM 0.01704 0.40276 14.2077
34 2KCE D16 0.01865 0.43052 16.3934
35 5L95 AMP 0.003475 0.43572 20
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