Receptor
PDB id Resolution Class Description Source Keywords
5G0G 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DANIO RERIO HDAC6 CD1 IN COMPLEX WITH TRICHOSTATIN A DANIO RERIO CELL CYCLE HISTONE HISTONE DEACETYLASE
Ref.: STRUCTURAL INSIGHTS INTO HDAC6 TUBULIN DEACETYLATIO ITS SELECTIVE INHIBITION NAT.CHEM.BIOL. V. 12 748 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1422;
A:1425;
A:1423;
A:1426;
A:1424;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
NA A:1420;
A:1421;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
ZN A:1419;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
TSN A:1427;
Valid;
none;
ic50 = 5.45 nM
302.368 C17 H22 N2 O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G0G 1.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DANIO RERIO HDAC6 CD1 IN COMPLEX WITH TRICHOSTATIN A DANIO RERIO CELL CYCLE HISTONE HISTONE DEACETYLASE
Ref.: STRUCTURAL INSIGHTS INTO HDAC6 TUBULIN DEACETYLATIO ITS SELECTIVE INHIBITION NAT.CHEM.BIOL. V. 12 748 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5G0G ic50 = 5.45 nM TSN C17 H22 N2 O3 C[C@H](C=C....
2 5EEF - TSN C17 H22 N2 O3 C[C@H](C=C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5G0G ic50 = 5.45 nM TSN C17 H22 N2 O3 C[C@H](C=C....
2 5EEF - TSN C17 H22 N2 O3 C[C@H](C=C....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5EEN - 5OG C15 H14 N2 O4 S c1ccc(cc1)....
2 5EFH Ki = 0.8 uM FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
3 5EEK - TSN C17 H22 N2 O3 C[C@H](C=C....
4 5EFN - ARG GLY 5OL MCM n/a n/a
5 5EEI - SHH C14 H20 N2 O3 c1ccc(cc1)....
6 5EFK - SER ASP ALY MCM n/a n/a
7 5EFJ Ki = 0.35 uM 5OM DPR ALA DAL n/a n/a
8 5EF7 Ki = 1 nM 5OJ C17 H18 N2 O4 c1ccc(cc1)....
9 5G0G ic50 = 5.45 nM TSN C17 H22 N2 O3 C[C@H](C=C....
10 5EEF - TSN C17 H22 N2 O3 C[C@H](C=C....
11 3ZNS Ki = 0.039 uM NU7 C26 H24 F3 N5 O2 S CN1CCC(CC1....
12 3C0Z ic50 = 113 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
13 3C10 ic50 = 0.3 uM TSN C17 H22 N2 O3 C[C@H](C=C....
14 3ZNR Ki = 0.036 uM NU9 C25 H21 F3 N4 O3 S c1ccc(cc1)....
15 2VQM ic50 = 975 nM HA3 C18 H16 N4 O3 S c1ccc(cc1)....
16 2VQQ ic50 = 367 nM TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
17 2VQJ - TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
18 2VQO ic50 = 317 nM TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TSN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TSN 1 1
2 E1Z 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G0G; Ligand: TSN; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 5g0g.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LNQ CAA 0.03149 0.40051 2.63158
2 1ELU PDA 0.01942 0.40189 2.82051
3 4XBT FLC 0.01463 0.40615 3.22581
4 4XBT 3ZQ 0.01618 0.40399 3.22581
5 2NTK IMP 0.01153 0.40928 7.20721
6 3MWS 017 0.04132 0.40044 12.1212
7 4ZUR 7XA 0.00000002225 0.70224 31.6716
8 5FUE UV4 0.0000000981 0.66055 35
9 3MAX LLX 0.00000001265 0.72346 37.3297
10 2V5X V5X 0.0000001503 0.68291 39.2105
11 1C3R TSN 0.000000008397 0.70095 42.6667
Feedback