Receptor
PDB id Resolution Class Description Source Keywords
6CT2 2.13 Å EC: 2.3.1.48 MYST HISTONE ACETYLTRANSFERASE KAT6A/B IN COMPLEX WITH WM-11 HOMO SAPIENS COMPLEX LYSINE ACETYLTRANSFERASES TRANSFERASE TRANSFERASEINHIBITOR COMPLEX
Ref.: INHIBITORS OF HISTONE ACETYLTRANSFERASES KAT6A/B IN SENESCENCE AND ARREST TUMOUR GROWTH. NATURE V. 560 253 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:802;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
MG A:803;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
FCV A:801;
Valid;
none;
submit data
389.376 C18 H13 F2 N3 O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OIN 1.7 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF MYST ACETYLTRANSFERASE DOMAIN IN COMPLE INHIBITOR CTX-124143 HOMO SAPIENS INHIBITOR COMPLEX MYST TRANSFERASE TRANSFERASE-TRANSFERAINHIBITOR COMPLEX
Ref.: DISCOVERY OF BENZOYLSULFONOHYDRAZIDES AS POTENT INH OF THE HISTONE ACETYLTRANSFERASE KAT6A. J.MED.CHEM. V. 62 7146 2019
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 6OIP - MLS C18 H15 F N2 O3 S Cc1cccc(c1....
2 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 6OIQ - MLV C19 H15 F N2 O3 S c1ccc(cc1)....
4 6PDB - O9M C18 H15 F N4 O3 S Cc1cc(cc(c....
5 6OIO - ML7 C19 H16 N2 O3 S c1ccc(cc1)....
6 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
7 6PDD - O9S C17 H19 F N2 O4 S Cc1cc(cc(c....
8 6PDE - O9V C17 H19 F N2 O4 S CCCOc1cc(c....
9 6OIN - MQJ C17 H13 F N2 O3 S c1ccc2cc(c....
10 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
11 6OWI - NB7 C13 H11 F N2 O3 S c1ccc(cc1)....
12 6PDF - O9Y C16 H14 F N5 O3 S Cc1cc(cc(c....
13 6PDA - O9J C19 H16 F N3 O3 S Cc1cc(cc(c....
14 6OWH - NBJ C13 H10 F I N2 O3 S c1ccc(c(c1....
15 6PDC - O9P C17 H17 F N2 O4 S Cc1cc(cc(c....
16 6OIR - MNJ C19 H15 F N2 O3 S c1ccc(cc1)....
17 6PDG - O9A C20 H19 F N2 O4 S CCOc1cc(c(....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 6OIP - MLS C18 H15 F N2 O3 S Cc1cccc(c1....
2 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 6OIQ - MLV C19 H15 F N2 O3 S c1ccc(cc1)....
4 6PDB - O9M C18 H15 F N4 O3 S Cc1cc(cc(c....
5 6OIO - ML7 C19 H16 N2 O3 S c1ccc(cc1)....
6 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
7 6PDD - O9S C17 H19 F N2 O4 S Cc1cc(cc(c....
8 6PDE - O9V C17 H19 F N2 O4 S CCCOc1cc(c....
9 6OIN - MQJ C17 H13 F N2 O3 S c1ccc2cc(c....
10 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
11 6OWI - NB7 C13 H11 F N2 O3 S c1ccc(cc1)....
12 6PDF - O9Y C16 H14 F N5 O3 S Cc1cc(cc(c....
13 6PDA - O9J C19 H16 F N3 O3 S Cc1cc(cc(c....
14 6OWH - NBJ C13 H10 F I N2 O3 S c1ccc(c(c1....
15 6PDC - O9P C17 H17 F N2 O4 S Cc1cc(cc(c....
16 6OIR - MNJ C19 H15 F N2 O3 S c1ccc(cc1)....
17 6PDG - O9A C20 H19 F N2 O4 S CCOc1cc(c(....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 1MJB - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 1FY7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1MJ9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 3TO9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 3TO7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1MJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 6OIP - MLS C18 H15 F N2 O3 S Cc1cccc(c1....
8 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
9 6OIQ - MLV C19 H15 F N2 O3 S c1ccc(cc1)....
10 6PDB - O9M C18 H15 F N4 O3 S Cc1cc(cc(c....
11 6OIO - ML7 C19 H16 N2 O3 S c1ccc(cc1)....
12 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
13 6PDD - O9S C17 H19 F N2 O4 S Cc1cc(cc(c....
14 6PDE - O9V C17 H19 F N2 O4 S CCCOc1cc(c....
15 6OIN - MQJ C17 H13 F N2 O3 S c1ccc2cc(c....
16 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
17 6OWI - NB7 C13 H11 F N2 O3 S c1ccc(cc1)....
18 6PDF - O9Y C16 H14 F N5 O3 S Cc1cc(cc(c....
19 6PDA - O9J C19 H16 F N3 O3 S Cc1cc(cc(c....
20 6OWH - NBJ C13 H10 F I N2 O3 S c1ccc(c(c1....
21 6PDC - O9P C17 H17 F N2 O4 S Cc1cc(cc(c....
22 6OIR - MNJ C19 H15 F N2 O3 S c1ccc(cc1)....
23 6PDG - O9A C20 H19 F N2 O4 S CCOc1cc(c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FCV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 FCV 1 1
2 NB7 0.544118 0.9
3 NBJ 0.467532 0.901639
Similar Ligands (3D)
Ligand no: 1; Ligand: FCV; Similar ligands found: 11
No: Ligand Similarity coefficient
1 O9J 0.9686
2 7KM 0.9676
3 O9Y 0.9655
4 O9M 0.9575
5 ML7 0.9500
6 MNJ 0.9486
7 MLV 0.9448
8 JAV 0.9406
9 O9V 0.9331
10 O9P 0.9313
11 O9S 0.9281
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OIN; Ligand: MQJ; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 6oin.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 3.09278
2 1NU4 MLA 3.09278
3 1NU4 MLA 3.09278
4 6LM1 OCT 5.79151
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