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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: 128
This union binding pocket(no: 1) in the query (biounit: 4wh9.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 4I67 G G G RPC None
3 5CSD ACD None
4 6C28 WCA None
5 1LSS NAD None
6 3QYY C2E None
7 3SHZ 5CO 1.63934
8 2VAT COA 1.63934
9 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 1.97368
10 5OLK DTP 2.18579
11 5NTP 98E 2.18579
12 5OYH T99 2.18579
13 6AYI C3G 2.18579
14 6AYH C3G 2.18579
15 3D04 SAK 2.51572
16 5IXK 6EW 2.73224
17 3HP9 CF1 2.73224
18 1PZ1 NAP 2.73224
19 1WP4 NDP 2.73224
20 5FYR INS 2.73224
21 5IBE 69M 2.73224
22 2Q2Y MKR 2.73224
23 2Q2Y ADP 2.73224
24 2AHR NAP 2.73224
25 1BW9 NAD 3.27869
26 1BXG NAD 3.27869
27 3LN0 52B 3.27869
28 6D6L FY4 3.52941
29 1SOX MTE 3.64807
30 4U03 TLL 3.82514
31 4U03 GTP 3.82514
32 5J6D 6H5 3.82514
33 2YPO PHE 3.82514
34 4PGK Y69 3.82514
35 1ZGA HMK 3.82514
36 4JLV ADP 3.82514
37 3SP6 IL2 3.82514
38 3UST FAD 3.82514
39 4WP9 ZDA 3.9548
40 5X4Q 7Z6 4.25532
41 6GG9 FMN 4.32099
42 4XT8 TMQ 4.37158
43 2BW7 APC 4.37158
44 1D6H COA 4.37158
45 2BCG GER 4.37158
46 2YC5 6BC 4.37158
47 5N9T 8QQ 4.37158
48 2A9D MTE 4.56989
49 4D0G GTP 4.57143
50 4ELG 52I 4.81928
51 4ELG 52J 4.81928
52 1ZPD CIT 4.91803
53 1W96 S1A 4.91803
54 5AAV GW5 4.91803
55 1VE3 SAM 4.91803
56 3QWB NDP 4.91803
57 3G58 988 4.91803
58 3F3E LEU 4.91803
59 3P5P A3C 4.91803
60 1YRE COA 4.91803
61 1ATL 0QI 4.91803
62 1ZB6 DIN 4.91803
63 1ZB6 GST 4.91803
64 3KV8 FAH 5.03597
65 1GNI OLA 5.46448
66 2J8C U10 5.46448
67 2J8C SPO 5.46448
68 4WHZ 3NL 5.46448
69 1XVB BHL 5.46448
70 2Q46 NAP 5.46448
71 3NHT U46 5.46448
72 6BJO DUY 5.6
73 5UGW GSH 5.71429
74 5EY0 GTP 6.01093
75 3KRO IPE 6.01093
76 3KRO DST 6.01093
77 3RMK BML 6.01093
78 3ZLR X0B 6.32911
79 3SFI 3SF 6.55738
80 5V13 JH3 6.55738
81 3ETG GLU 6.55738
82 3ETG GTP 6.55738
83 5LX9 OLB 6.55738
84 6BR8 6OU 6.55738
85 2ZCQ B65 6.55738
86 4WW8 VD9 6.55738
87 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.55738
88 1CS4 FOK 6.55738
89 1CS4 101 6.55738
90 3BW2 FMN 6.55738
91 3JRX S1A 7.10383
92 4AIG FLX 7.10383
93 5IKH 6BW 7.10383
94 5IM3 DTP 7.65027
95 3E8T UQ8 7.65027
96 2V58 LZJ 7.65027
97 5U5G NAP 7.65027
98 6DWD HDV 7.65027
99 2BOY BHO 7.65027
100 4EIL FOL 7.65027
101 2RH1 CAU 8.19672
102 1T8U UAP SGN IDS SGN 8.19672
103 6BMS PLM 8.19672
104 5OVC ACE GLU ALA GLN THR ARG LEU 8.33333
105 1XQP 8HG 8.74317
106 2Y69 CHD 8.74317
107 5UQK U2F 8.74317
108 1NRL SRL 9.28962
109 4WUP 3UF 9.28962
110 5ZCO PSC 9.41177
111 5ZCO CHD 9.41177
112 5Z84 CHD 9.41177
113 3ZCB ATP 9.67742
114 4Z87 GDP 9.83607
115 1ZED PNP 9.83607
116 3T03 3T0 9.83607
117 4WQ2 3SU 10.4046
118 4IS0 1R4 10.929
119 5Y24 GLY MET PRO ARG GLY ALA 11.4754
120 5OVV ACE ILE GLU SER THR GLU ILE 13.0081
121 3TD3 GLY 13.0081
122 2P1C GG3 13.6612
123 1RJD SAM 14.2077
124 3KXC PLM 15.1899
125 4LA7 A1O 16.3934
126 4WVO 3UZ 16.3934
127 2KCE D16 16.3934
128 5L95 AMP 20
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