Receptor
PDB id Resolution Class Description Source Keywords
5G10 1.71 Å NON-ENZYME: OTHER PSEUDOMONAS AERUGINOSA HDAH BOUND TO 9,9,9 TRIFLUORO-8,8-DIH PHENYLNONANAMIDE PSEUDOMONAS AERUGINOSA HYDROLASE HDAH HDAC HDLP
Ref.: CRYSTAL STRUCTURE OF A HISTONE DEACETYLASE HOMOLOGU PSEUDOMONAS AERUGINOSA. BIOCHEMISTRY V. 55 6858 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K B:1379;
A:1374;
A:1373;
B:1380;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
ZN B:1378;
A:1372;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
6DK A:1375;
B:1381;
 Valid;
Valid;
 none;
none;
 ic50 = 9.7 nM
319.319 C15 H20 F3 N O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G10 1.71 Å NON-ENZYME: OTHER PSEUDOMONAS AERUGINOSA HDAH BOUND TO 9,9,9 TRIFLUORO-8,8-DIH PHENYLNONANAMIDE PSEUDOMONAS AERUGINOSA HYDROLASE HDAH HDAC HDLP
Ref.: CRYSTAL STRUCTURE OF A HISTONE DEACETYLASE HOMOLOGU PSEUDOMONAS AERUGINOSA. BIOCHEMISTRY V. 55 6858 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5G10 ic50 = 9.7 nM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
2 5G11 ic50 = 62 nM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
3 5LI3 ic50 = 0.053 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5G10 ic50 = 9.7 nM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
2 5G11 ic50 = 62 nM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
3 5LI3 ic50 = 0.053 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5G10 ic50 = 9.7 nM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
2 5G11 ic50 = 62 nM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
3 5LI3 ic50 = 0.053 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
4 1ZZ1 ic50 = 0.95 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
5 2GH6 - CF3 C15 H18 F3 N O2 c1ccc(cc1)....
6 2VCG - S17 C18 H25 Br N2 O5 COC(=O)[C@....
7 5G17 Kd = 0.2 uM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
8 1ZZ3 ic50 = 0.29 uM 3YP C8 H15 N O2 C1CCC(C1)C....
9 5G1A Kd = 0.27 uM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
10 5G3W - C65 C15 H13 N3 O2 c1ccc(cc1)....
11 6GJK - MLT C4 H6 O5 C([C@H](C(....
12 5G1C ic50 = 0.14 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6DK; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 6DK 1 1
2 CF3 0.636364 0.829268
3 SHH 0.622642 0.607843
Similar Ligands (3D)
Ligand no: 1; Ligand: 6DK; Similar ligands found: 3
No: Ligand Similarity coefficient
1 ML6 0.8630
2 3O1 0.8584
3 XH8 0.8567
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G10; Ligand: 6DK; 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: 5g10.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5G10; Ligand: 6DK; 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: 5g10.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5G10; Ligand: 6DK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5g10.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5G10; Ligand: 6DK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5g10.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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