Receptor
PDB id Resolution Class Description Source Keywords
5JNN 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ABSCISIC ACID RECEPTOR PYL2 IN COMPLEX PHASEIC ACID. ARABIDOPSIS THALIANA ABA RECEPTOR PHASEIC ACID PYR/PYL SIGNALING PROTEIN
Ref.: CO-EVOLUTION OF HORMONE METABOLISM AND SIGNALING NE EXPANDS PLANT ADAPTIVE PLASTICITY. CELL V. 166 881 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6LM A:800;
Valid;
none;
ic50 = 4504 nM
282.332 C15 H22 O5 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JNN 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ABSCISIC ACID RECEPTOR PYL2 IN COMPLEX PHASEIC ACID. ARABIDOPSIS THALIANA ABA RECEPTOR PHASEIC ACID PYR/PYL SIGNALING PROTEIN
Ref.: CO-EVOLUTION OF HORMONE METABOLISM AND SIGNALING NE EXPANDS PLANT ADAPTIVE PLASTICITY. CELL V. 166 881 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 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....
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: 6LM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6LM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 6LM; Similar ligands found: 1
No: Ligand Similarity coefficient
1 A8S 0.9370
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JNN; Ligand: 6LM; 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: 5jnn.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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