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 31 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 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....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 (2D)
Ligand no: 1; Ligand: 3M8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3M8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3M8; Similar ligands found: 65
No: Ligand Similarity coefficient
1 1VQ 0.9211
2 NPL 0.9130
3 4MX 0.9117
4 Q5M 0.9089
5 PMP 0.9072
6 HWH 0.9053
7 PLP 0.9049
8 ASE 0.9031
9 NW1 0.9030
10 3JC 0.9007
11 EBQ 0.8997
12 AUY 0.8959
13 2VQ 0.8952
14 MBP 0.8923
15 G6P 0.8884
16 LQG 0.8868
17 J5B 0.8864
18 AC2 0.8860
19 E9S 0.8854
20 FUZ 0.8835
21 3IB 0.8828
22 ML1 0.8792
23 ML2 0.8778
24 BG6 0.8773
25 OSB 0.8773
26 PXP 0.8759
27 M6D 0.8758
28 EVO 0.8755
29 PE2 0.8744
30 3AK 0.8743
31 PZP 0.8743
32 APQ 0.8742
33 PLR 0.8733
34 B2E 0.8732
35 FIP 0.8729
36 UN4 0.8693
37 HPT 0.8692
38 9E3 0.8689
39 ZIP 0.8689
40 TOM 0.8684
41 CMU 0.8683
42 4R1 0.8675
43 LLG 0.8674
44 5WN 0.8654
45 CMG 0.8652
46 CRZ 0.8648
47 3LJ 0.8643
48 ZEZ 0.8639
49 A4V 0.8619
50 HHV 0.8617
51 4TX 0.8616
52 S0I 0.8613
53 AEY 0.8609
54 JY2 0.8596
55 AIQ 0.8592
56 IAG 0.8585
57 QIF 0.8578
58 WA2 0.8573
59 GT1 0.8564
60 P0P 0.8562
61 TOH 0.8548
62 4WF 0.8545
63 NZ9 0.8537
64 8BD 0.8530
65 L12 0.8513
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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