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 1256 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 1068 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 922 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: 40
This union binding pocket(no: 1) in the query (biounit: 5exa.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OKL BB2 0.01203 0.41036 None
2 1AOE NDP 0.04739 0.40515 None
3 1AOE GW3 0.04739 0.40515 None
4 2IZ1 RES 0.02462 0.40318 1.30435
5 1Q1Y BB2 0.01575 0.40056 1.57068
6 1YKD CMP 0.007114 0.42162 2.17391
7 1FBY REA 0.02749 0.40073 2.17391
8 1FCH TYR GLN SER LYS LEU 0.004919 0.44182 2.6087
9 4BMX ADE 0.0153 0.40705 3.04348
10 3SXF BK5 0.04408 0.4011 3.04348
11 2RHO GSP 0.02677 0.40276 3.38462
12 1DNP FAD 0.01204 0.42338 3.47826
13 5N69 2OW 0.009249 0.416 3.47826
14 1U70 MTX 0.03582 0.41518 3.76344
15 1U70 NDP 0.03582 0.41518 3.76344
16 1X1Z BMP 0.04983 0.41037 3.91304
17 5TIV A3P 0.04953 0.40582 4.34783
18 4IEH 1E9 0.02386 0.40388 4.73373
19 2BIF BOG 0.01806 0.40689 4.78261
20 3SVJ 4LI 0.02009 0.40456 5.41872
21 2APC UDM 0.0052 0.43222 5.65217
22 5A8E XTK 0.02426 0.40351 5.65217
23 1U72 MTX 0.0397 0.41801 5.91398
24 1U72 NDP 0.0397 0.41801 5.91398
25 3KJS DQ1 0.02982 0.41695 6.08696
26 3RG9 NDP 0.02612 0.41528 6.08696
27 4K26 SFF 0.03864 0.40997 6.15942
28 1NHZ 486 0.00976 0.41859 7.82609
29 5G5W R8C 0.01548 0.41775 7.82609
30 1W2Y DUN 0.02326 0.40135 7.86026
31 2UXI G50 0.01942 0.40188 8.57143
32 1MJH ATP 0.01827 0.40663 8.64198
33 4TWP AXI 0.02167 0.42621 8.69565
34 4H6Q TFB 0.02015 0.41444 9.56522
35 3RUG DB6 0.04615 0.41072 10.8696
36 2O3Z AI7 0.02123 0.41682 11.7391
37 2GTE VA 0.02749 0.40073 16.9355
38 3QKD HI0 0.01787 0.41174 18.232
39 5JO1 6LM 0.01412 0.41057 18.3784
40 5IKH 6BW 0.04262 0.40082 18.6957
Pocket No.: 2; Query (leader) PDB : 5EXA; Ligand: 5SO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5exa.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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