Receptor
PDB id Resolution Class Description Source Keywords
1C3S 2.5 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF AN HDAC HOMOLOG COMPLEXED WITH SAHA AQUIFEX AEOLICUS ALPHA/BETA FOLD HYDROXAMIC ACID PENTA-COORDINATED ZINC CHARGE-RELAY SYSTEM LYASE
Ref.: STRUCTURES OF A HISTONE DEACETYLASE HOMOLOGUE BOUND TO THE TSA AND SAHA INHIBITORS. NATURE V. 401 188 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SHH A:952;
 Valid;
 none;
 submit data
264.32 C14 H20 N2 O3 c1ccc...
ZN A:951;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C3R 2 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF AN HDAC HOMOLOG COMPLEXED WITH TRICHOSTATIN A AQUIFEX AEOLICUS ALPHA/BETA FOLD HYDROXAMIC ACID CHARGE-RELAY SYSTEM PENTA-COORDINATED ZINC LYASE
Ref.: STRUCTURES OF A HISTONE DEACETYLASE HOMOLOGUE BOUND TO THE TSA AND SAHA INHIBITORS. NATURE V. 401 188 1999
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1C3S - SHH C14 H20 N2 O3 c1ccc(cc1)....
2 1C3R - 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 59 families.
1 1C3S - SHH C14 H20 N2 O3 c1ccc(cc1)....
2 1C3R - TSN C17 H22 N2 O3 C[C@H](C=C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 1C3S - SHH C14 H20 N2 O3 c1ccc(cc1)....
2 1C3R - TSN C17 H22 N2 O3 C[C@H](C=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SHH; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 SHH 1 1
2 CF3 0.673469 0.604167
3 UFJ 0.632653 0.913043
4 6DK 0.622642 0.607843
5 9Z8 0.584906 0.659574
6 UFS 0.516667 0.875
7 7XA 0.466667 0.695652
8 OKS 0.456522 0.695652
9 6XA 0.444444 0.673913
10 SPB 0.403226 0.617021
11 5XA 0.4 0.652174
Similar Ligands (3D)
Ligand no: 1; Ligand: SHH; Similar ligands found: 8
No: Ligand Similarity coefficient
1 B3N 0.8989
2 XH8 0.8791
3 9P1 0.8635
4 ML6 0.8611
5 TSN 0.8606
6 3M5 0.8533
7 QAP 0.8533
8 M7K 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C3R; Ligand: TSN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1c3r.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1C3R; Ligand: TSN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1c3r.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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