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Receptor
PDB id Resolution Class Description Source Keywords
5EXA 1.95 Å NON-ENZYME: OTHER SMALL-MOLECULE STABILIZATION OF THE 14-3-3/GAB2 PPI INTERFAC HOMO SAPIENS 14-3-3 GAB2 PROTEIN DIPHOSPHORYLATION SIGNALING PROTEIN
Ref.: SMALL-MOLECULE STABILIZATION OF THE 14-3-3/GAB2 PROTEIN-PROTEIN INTERACTION (PPI) INTERFACE. CHEMMEDCHEM V. 11 911 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:302;
B:303;
Invalid;
Invalid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
MG B:301;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PRO ARG ARG ASN TPO LEU PRO ALA MET ASP GLN D:387;
C:387;
Part of Protein;
Part of Protein;
none;
none;
submit data n/a n/a n/a n/a
5SO A:301;
B:302;
Valid;
Valid;
none;
none;
submit data
536.697 C30 H48 O8 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EXA 1.95 Å NON-ENZYME: OTHER SMALL-MOLECULE STABILIZATION OF THE 14-3-3/GAB2 PPI INTERFAC HOMO SAPIENS 14-3-3 GAB2 PROTEIN DIPHOSPHORYLATION SIGNALING PROTEIN
Ref.: SMALL-MOLECULE STABILIZATION OF THE 14-3-3/GAB2 PROTEIN-PROTEIN INTERACTION (PPI) INTERFACE. CHEMMEDCHEM V. 11 911 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5EXA - 5SO C30 H48 O8 C[C@@H]1[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5EXA - 5SO C30 H48 O8 C[C@@H]1[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5EXA - 5SO C30 H48 O8 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5SO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5SO 1 1
2 0V4 0.651376 0.907407
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EXA; Ligand: 5SO; Similar sites found with APoc: 75
This union binding pocket(no: 1) in the query (biounit: 5exa.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2OKL BB2 None
2 1AOE GW3 None
3 1AOE NDP None
4 5TC4 L34 0.869565
5 2IZ1 RES 1.30435
6 1Q1Y BB2 1.57068
7 5ZI2 ADP 1.73913
8 1YKD CMP 2.17391
9 1FCH TYR GLN SER LYS LEU 2.6087
10 3OFK SAH 2.77778
11 1M2Z BOG 3.04348
12 6IIU A8X 3.04348
13 4BMX ADE 3.04348
14 3CV2 COA 3.04348
15 4FFS BIG 3.04348
16 2RHO GSP 3.38462
17 1DNP FAD 3.47826
18 6CS8 F9Y 3.47826
19 5N69 2OW 3.47826
20 6FQZ 6PG 3.47826
21 5GUE GGS 3.47826
22 1U70 NDP 3.76344
23 1U70 MTX 3.76344
24 4OB6 S2T 3.91304
25 1X1Z BMP 3.91304
26 1WMA AB3 4.34783
27 1QNF HDF 4.34783
28 1QNF FAD 4.34783
29 2HJR CIT 4.34783
30 5TIV A3P 4.34783
31 3GZ9 D32 4.78261
32 2BIF BOG 4.78261
33 3WR7 COA 5.29412
34 4EOX 0S5 5.41872
35 1GEG GLC 5.65217
36 2APC UDM 5.65217
37 3FWN 6PG 5.65217
38 5A8E XTK 5.65217
39 6D6L FY4 5.88235
40 2QJY UQ2 5.88235
41 1U72 NDP 5.91398
42 1U72 MTX 5.91398
43 3KJS DQ1 6.08696
44 3RG9 NDP 6.08696
45 4DE3 DN8 6.08696
46 4K26 SFF 6.15942
47 6CGN DA 6.95652
48 4QC6 30N 7.82123
49 3TDC 0EU 7.82609
50 1NHZ 486 7.82609
51 5G5W R8C 7.82609
52 1XVB BHL 7.82609
53 1W2Y DUN 7.86026
54 2UXI G50 8.57143
55 1MJH ATP 8.64198
56 1RM0 NAI 9.56522
57 4H6Q TFB 9.56522
58 5EHR 5OD 9.56522
59 3RUG DB6 10.8696
60 2RHW C0E 11.3043
61 2O3Z AI7 11.7391
62 1DR1 NAP 12.1693
63 1DR1 HBI 12.1693
64 5UGW GSH 15.4286
65 2GTE VA 16.9355
66 3QKD HI0 18.232
67 5JO1 6LM 18.3784
68 1NU4 MLA 18.5567
69 5IKH 6BW 18.6957
70 3N7S 3N7 19.7917
71 5OYH T99 22.7979
72 3RMK BML 23.4783
73 2Y69 CHD 23.75
74 5ZCO CHD 27.1186
75 5Z84 CHD 27.1186
Pocket No.: 2; Query (leader) PDB : 5EXA; Ligand: 5SO; Similar sites found with APoc: 47
This union binding pocket(no: 2) in the query (biounit: 5exa.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6F68 GSH None
2 6F68 4EU None
3 2I0G I0G 1.30435
4 3V49 PK0 1.73913
5 1PZO CBT 2.17391
6 1YP0 PEF 2.17391
7 3OIX FMN 2.17391
8 1MUU NAD 2.6087
9 1MV8 NAD 2.6087
10 5HCV 60R 2.6087
11 5MWY YNU 2.6087
12 3V1S 0LH 2.6087
13 3H4T UDP 2.6087
14 3A4V NAD 3.04348
15 3A4V PYR 3.04348
16 5UFS 1TA 3.04348
17 6AM8 PLT 3.47826
18 2VK4 TPP 3.47826
19 3CLH NAD 3.47826
20 2LBD REA 3.91304
21 1PZL MYR 3.91304
22 3KP6 SAL 3.97351
23 3KDU NKS 4.34783
24 5AYV KPL 4.34783
25 3IAE D7K 4.34783
26 4I6G FAD 4.34783
27 2UZ1 TPP 4.34783
28 2P54 735 4.78261
29 4JNE ATP 4.78261
30 6GXA TB8 4.78261
31 4B9Q ATP 4.78261
32 3KFC 61X 5.21739
33 2WOJ ADP ALF 5.65217
34 2CJF RP4 5.73248
35 1KEV NDP 6.08696
36 3CIP ATP 6.52174
37 4BLW SAH 6.57439
38 3UN3 G16 6.95652
39 3C3N FMN 6.95652
40 4ELG 52J 7.22892
41 3KMZ EQO 7.3913
42 2D1K ATP 7.3913
43 1LOX RS7 8.26087
44 2BVL UDP 9.13043
45 2BVL GLC 9.13043
46 4U63 FAD 11.3043
47 3FAL LO2 12.1739
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