Receptor
PDB id Resolution Class Description Source Keywords
2XN3 2.09 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THYROXINE-BINDING GLOBULIN COMPLEXED WITH MEFENAMIC ACID HOMO SAPIENS TRANSPORT CLEAVED PROTEIN
Ref.: ALLOSTERIC MODULATION OF HORMONE RELEASE FROM THYROXINE AND CORTICOSTEROID BINDING-GLOBULINS. J.BIOL.CHEM. V. 286 16163 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ID8 A:1356;
Valid;
none;
Kd = 89 nM
241.285 C15 H15 N O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XN3 2.09 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THYROXINE-BINDING GLOBULIN COMPLEXED WITH MEFENAMIC ACID HOMO SAPIENS TRANSPORT CLEAVED PROTEIN
Ref.: ALLOSTERIC MODULATION OF HORMONE RELEASE FROM THYROXINE AND CORTICOSTEROID BINDING-GLOBULINS. J.BIOL.CHEM. V. 286 16163 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 2XN3 Kd = 89 nM ID8 C15 H15 N O2 Cc1cccc(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2XN6 - F6Y T44 n/a n/a
2 2XN7 - T44 F6Z n/a n/a
3 2XN5 Kd = 123 nM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
4 2XN3 Kd = 89 nM ID8 C15 H15 N O2 Cc1cccc(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 2XN6 - F6Y T44 n/a n/a
2 2XN7 - T44 F6Z n/a n/a
3 2XN5 Kd = 123 nM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
4 2XN3 Kd = 89 nM ID8 C15 H15 N O2 Cc1cccc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ID8; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ID8 1 1
2 17C 0.627907 0.8
3 TLF 0.622642 0.833333
4 644 0.56 0.75
5 683 0.517857 0.833333
6 OFL 0.482143 0.727273
7 JMS 0.459016 0.806452
8 CJZ 0.440678 0.685714
9 ZZ8 0.423077 0.741935
10 5E4 0.416667 0.8
11 P2C 0.40625 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XN3; Ligand: ID8; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 2xn3.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.03208 0.40055 None
2 4M26 AKG 0.003167 0.41721 1.45773
3 4UCC ZKW 0.01663 0.40241 2.14592
4 5I8T LAC 0.0005515 0.4423 3.91061
5 5TVI MYR 0.005944 0.4198 4.34783
6 3KO0 TFP 0.01281 0.40013 4.9505
7 5FQK 6NT 0.002429 0.42303 5.57621
8 4N14 WR7 0.0003657 0.473 6.36943
9 2ET1 GLV 0.0008978 0.44323 6.46766
10 5T96 79J 0.01208 0.40212 6.72515
11 4O4Z N2O 0.01136 0.40056 7.79221
12 5JNN 6LM 0.01265 0.42444 8.42105
13 4URX FK1 0.007451 0.41764 10
14 2F62 12M 0.009352 0.40083 13.0435
15 1NX4 AKG 0.002329 0.42366 13.5531
16 2HHP FLC 0.001988 0.47559 15
17 3TKY N7I 0.01825 0.40048 15
18 4MRP GSH 0.009252 0.41989 20
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