Receptor
PDB id Resolution Class Description Source Keywords
5YYF 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AF9 YEATS DOMAIN IN COMPLEX WITH A PEPT INHIBITOR "PHQ-H3(Q5-K9)" MODIFIED AT K9 WITH 2-FURANCARBOY HOMO SAPIENS YEATS DOMAIN COMPLEX INHIBITOR 2-FURANCARBOYL GROUP TRAN
Ref.: STRUCTURE-GUIDED DEVELOPMENT OF YEATS DOMAIN INHIBI TARGETING PI-PI-PI STACKING. NAT. CHEM. BIOL. V. 14 1140 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHQ GLN THR ALA ARG LYS NH2 FOA D:4;
B:4;
 Valid;
Valid;
 none;
none;
 Kd = 0.33 uM
831.929 n/a O=C(O...
SO4 A:201;
C:201;
A:202;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YYF 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AF9 YEATS DOMAIN IN COMPLEX WITH A PEPT INHIBITOR "PHQ-H3(Q5-K9)" MODIFIED AT K9 WITH 2-FURANCARBOY HOMO SAPIENS YEATS DOMAIN COMPLEX INHIBITOR 2-FURANCARBOYL GROUP TRAN
Ref.: STRUCTURE-GUIDED DEVELOPMENT OF YEATS DOMAIN INHIBI TARGETING PI-PI-PI STACKING. NAT. CHEM. BIOL. V. 14 1140 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5YYF Kd = 0.33 uM PHQ GLN THR ALA ARG LYS NH2 FOA n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.077 uM GQ5 C22 H24 N6 O C[C@H]1CCC....
3 6HPW Kd ~ 807 nM GKT C21 H23 I N4 O Cc1ccc(cc1....
4 6HPZ - ALY C8 H16 N2 O3 CC(=O)NCCC....
5 6HT0 Kd = 0.0058 uM GQ8 C24 H26 N6 O C[C@H]1CCC....
6 6HPX - GKQ C21 H23 Cl N4 O c1cc(cc(c1....
7 5YYF Kd = 0.33 uM PHQ GLN THR ALA ARG LYS NH2 FOA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.077 uM GQ5 C22 H24 N6 O C[C@H]1CCC....
3 6HPW Kd ~ 807 nM GKT C21 H23 I N4 O Cc1ccc(cc1....
4 6HPZ - ALY C8 H16 N2 O3 CC(=O)NCCC....
5 6HT0 Kd = 0.0058 uM GQ8 C24 H26 N6 O C[C@H]1CCC....
6 6HPX - GKQ C21 H23 Cl N4 O c1cc(cc(c1....
7 5YYF Kd = 0.33 uM PHQ GLN THR ALA ARG LYS NH2 FOA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHQ GLN THR ALA ARG LYS NH2 FOA; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 PHQ GLN THR ALA ARG LYS NH2 FOA 1 1
2 ALA ARG THR M3L GLN THR ALA ARG 0.463768 0.689189
3 ACE GLN THR ALA ARG PRK SER THR 0.457746 0.757576
4 ALA GLN THR ALA ARG ALY SER THR 0.454545 0.784615
5 ALA ARG THR MLY GLN THR ALA ARG TYR 0.453333 0.72
6 ACE GLN THR ALA ARG KCR SER THR 0.445205 0.769231
7 ACE GLN THR ALA ARG BTK SER THR 0.443662 0.731343
8 ALA ARG THR LYS GLN THR ALA ARG LYS 0.439716 0.793651
9 PHQ LEU VAL ARG TYR 0.438356 0.753623
10 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.435374 0.689189
11 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.427586 0.735294
12 GLU ALA GLN THR ARG LEU 0.422535 0.738462
13 ACE GLU ALA GLN THR ARG LEU 0.415493 0.727273
14 ACE ALA ARG THR GLU VAL TYR NH2 0.412162 0.761194
15 GLN THR ALA ARG M3L SER THR GLY 0.410596 0.689189
16 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.410256 0.689189
17 ALA GLN PHE SER ALA SER ALA SER ARG 0.409722 0.825397
18 GLN THR ALA ARG M3L SER 0.401361 0.689189
19 ALA ARG THR ALY GLN THR ALA 0.4 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: PHQ GLN THR ALA ARG LYS NH2 FOA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5YYF; Ligand: PHQ GLN THR ALA ARG LYS NH2 FOA; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5yyf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5IOK ACE GLN THR ALA ARG KCR SER THR 24.1135
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