Receptor
PDB id Resolution Class Description Source Keywords
4dsc 1.95 Å NON-ENZYME: SIGNAL_HORMONE COMPLEX STRUCTURE OF ABSCISIC ACID RECEPTOR PYL3 WITH (+)-AB SPACEGROUP OF H32 AT 1.95A ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR ABA PYL3 HORMONE RECEPTOR
Ref.: COMPLEX STRUCTURES OF THE ABSCISIC ACID RECEPTOR PY REVEAL A UNIQUE REGULATORY MECHANISM STRUCTURE V. 20 780 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A8S A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
264.317 C15 H20 O4 CC1=C...
MG A:302;
B:302;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OJI 1.84 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE PY13 -PYRABACTIN COMPLEX ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR CRYSTAL PP2C PYL3 PYRABACTIN HORRECEPTOR
Ref.: COMPLEX STRUCTURES OF THE ABSCISIC ACID RECEPTOR PY REVEAL A UNIQUE REGULATORY MECHANISM STRUCTURE V. 20 780 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
2 3OJI - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 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 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
11 3OJI - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 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 (2D)
Ligand no: 1; Ligand: A8S; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 A8S 1 1
2 6AS 0.434211 0.725
Similar Ligands (3D)
Ligand no: 1; Ligand: A8S; Similar ligands found: 4
No: Ligand Similarity coefficient
1 6LM 0.9370
2 0HZ 0.8729
3 XYP XYS 0.8685
4 GJB 0.8616
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OJI; Ligand: PYV; 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: 3oji.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OJI; Ligand: PYV; 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: 3oji.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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