Receptor
PDB id Resolution Class Description Source Keywords
3AI8 2.11 Å EC: 3.4.22.1 CATHEPSIN B IN COMPLEX WITH THE NITROXOLINE HOMO SAPIENS CATHEPSIN B REVERSIBLE INHIBITOR NITROXOLINE 8-HYDROXY-5-NITROQUINOLINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL MECHANISM OF CATHEPSIN B INHIBITION BY ANTIBI NITROXOLINE AND RELATED COMPOUNDS CHEMMEDCHEM V. 6 1351 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HNQ A:255;
B:255;
Valid;
Valid;
none;
none;
Ki = 271.8 uM
190.156 C9 H6 N2 O3 c1cc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AI8 2.11 Å EC: 3.4.22.1 CATHEPSIN B IN COMPLEX WITH THE NITROXOLINE HOMO SAPIENS CATHEPSIN B REVERSIBLE INHIBITOR NITROXOLINE 8-HYDROXY-5-NITROQUINOLINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL MECHANISM OF CATHEPSIN B INHIBITION BY ANTIBI NITROXOLINE AND RELATED COMPOUNDS CHEMMEDCHEM V. 6 1351 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI8 Ki = 271.8 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI8 Ki = 271.8 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI8 Ki = 271.8 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HNQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HNQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AI8; Ligand: HNQ; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 3ai8.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AWN ADP 0.009904 0.41189 2.34375
2 4UTW RFW 0.01581 0.40693 2.62009
3 1I1N SAH 0.03251 0.40636 2.65487
4 4R33 TRP 0.03221 0.41233 2.73438
5 4R33 SAH 0.03221 0.41233 2.73438
6 3TY3 GGG 0.01296 0.40523 2.73438
7 4D52 GXL 0.01258 0.40291 3.51562
8 4AF0 IMP 0.02574 0.4048 3.90625
9 1VBO MAN 0.01299 0.40314 4.02685
10 2A42 ATP 0.02276 0.40436 4.29688
11 1OW3 GDP 0.018 0.40601 4.66321
12 2C42 PYR 0.04329 0.40205 4.6875
13 1XXR MAN 0.009308 0.40579 4.96894
14 5EOB 5QQ 0.01432 0.44692 5.46875
15 1G6H ADP 0.01873 0.40069 5.46875
16 2CBZ ATP 0.01574 0.40148 5.90717
17 2PZE ATP 0.01547 0.40575 6.11354
18 5X40 ACP 0.01869 0.41204 6.64062
19 2NUO BGC 0.01318 0.42462 7.37705
20 2HYR BGC GLC 0.03281 0.40022 7.37705
21 1GXU 2HP 0.005113 0.43305 7.69231
22 4D0N GDP 0.01477 0.40185 8.20312
23 2Z49 AMG 0.005202 0.41965 8.98438
24 2Z48 A2G 0.005176 0.41935 8.98438
25 5UWT GNP 0.03663 0.40101 8.98438
26 1A5Z FBP 0.006066 0.42775 9.375
27 3GJX GTP 0.03473 0.40224 9.375
28 4PPF FLC 0.004093 0.44185 11.3281
29 2W58 ADP 0.01218 0.4084 11.8812
30 3VY6 BGC BGC 0.005319 0.44466 17.7305
31 2B1N LYS ALA SER VAL GLY 0.0002315 0.47051 43.0894
Pocket No.: 2; Query (leader) PDB : 3AI8; Ligand: HNQ; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 3ai8.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UE4 5XQ 0.009896 0.40523 2.11864
2 5HGZ MLA 0.01069 0.40682 6.58436
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