Receptor
PDB id Resolution Class Description Source Keywords
3WG8 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ABSCISIC ACID RECEPTOR PYR1 IN COMP AN ANTAGONIST AS6 ARABIDOPSIS THALIANA ABSCISIC ACID HORMONE RECEPTOR
Ref.: DESIGNED ABSCISIC ACID ANALOGS AS ANTAGONISTS OF PY RECEPTOR INTERACTIONS NAT.CHEM.BIOL. V. 10 477 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6AS A:201;
Valid;
none;
submit data
380.541 C21 H32 O4 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UR6 1.63 Å NON-ENZYME: SIGNAL_HORMONE PYR1 BOUND TO THE RATIONALLY DESIGNED AGONIST CYANABACTIN ARABIDOPSIS THALIANA PYR/PYL/RCAR PYR1 CYANABACTIN HORMONE RECEPTOR
Ref.: A RATIONALLY DESIGNED AGONIST DEFINES SUBFAMILY III ABSCISIC ACID RECEPTORS AS CRITICAL TARGETS FOR MAN TRANSPIRATION. ACS CHEM. BIOL. V. 12 2842 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 families.
1 3WG8 - 6AS C21 H32 O4 S CCCCCCSC1=....
2 3K3K - A8S C15 H20 O4 CC1=CC(=O)....
3 3K90 - A8S C15 H20 O4 CC1=CC(=O)....
4 5YGV - 8V6 C25 H30 O4 Cc1ccc(cc1....
5 3NJO - P2M C16 H14 N2 O2 S c1ccc2c(c1....
6 5UR5 - 8KP C18 H20 N2 O2 S CCc1cc(cc(....
7 5UR6 ic50 = 87 nM 8KM C18 H18 N2 O2 S Cc1ccc(cc1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 5MOB Kd = 90 uM A8S C15 H20 O4 CC1=CC(=O)....
2 3WG8 - 6AS C21 H32 O4 S CCCCCCSC1=....
3 3K3K - A8S C15 H20 O4 CC1=CC(=O)....
4 3K90 - A8S C15 H20 O4 CC1=CC(=O)....
5 5YGV - 8V6 C25 H30 O4 Cc1ccc(cc1....
6 3NJO - P2M C16 H14 N2 O2 S c1ccc2c(c1....
7 5UR5 - 8KP C18 H20 N2 O2 S CCc1cc(cc(....
8 5UR6 ic50 = 87 nM 8KM C18 H18 N2 O2 S Cc1ccc(cc1....
9 3NEF - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
10 3JRS Kd = 52 uM A8S C15 H20 O4 CC1=CC(=O)....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 3KDI - A8S C15 H20 O4 CC1=CC(=O)....
2 3NR4 - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
3 5JNN ic50 = 4504 nM 6LM C15 H22 O5 C[C@@H](CC....
4 3NS2 - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
5 3NMP - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
6 3NMH - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
7 3NJ0 - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
8 3KB0 - A8S C15 H20 O4 CC1=CC(=O)....
9 3NJ1 - P2M C16 H14 N2 O2 S c1ccc2c(c1....
10 5MOB Kd = 90 uM A8S C15 H20 O4 CC1=CC(=O)....
11 6NWC ic50 = 18 nM L6P C19 H22 N2 O3 c1cc(c(cc1....
12 3W9R Kd = 0.66 uM A8S C15 H20 O4 CC1=CC(=O)....
13 3WG8 - 6AS C21 H32 O4 S CCCCCCSC1=....
14 3K3K - A8S C15 H20 O4 CC1=CC(=O)....
15 3K90 - A8S C15 H20 O4 CC1=CC(=O)....
16 5YGV - 8V6 C25 H30 O4 Cc1ccc(cc1....
17 3NJO - P2M C16 H14 N2 O2 S c1ccc2c(c1....
18 5UR5 - 8KP C18 H20 N2 O2 S CCc1cc(cc(....
19 5UR6 ic50 = 87 nM 8KM C18 H18 N2 O2 S Cc1ccc(cc1....
20 3NEF - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
21 3JRS Kd = 52 uM A8S C15 H20 O4 CC1=CC(=O)....
22 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
23 3OJI - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6AS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6AS 1 1
2 A8S 0.434211 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UR6; Ligand: 8KM; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5ur6.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
1 6A0S NDP 4.41989
Pocket No.: 2; Query (leader) PDB : 5UR6; Ligand: 8KM; 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: 5ur6.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback