Receptor
PDB id Resolution Class Description Source Keywords
3KDJ 1.88 Å EC: 3.1.3.16 COMPLEX STRUCTURE OF (+)-ABA-BOUND PYL1 AND ABI1 ARABIDOPSIS THALIANA ABA PYL1 ABI1 ABSCISIC ACID SIGNALING PATHWAY CELL MEMBRHYDROLASE MAGNESIUM MANGANESE METAL-BINDING NUCLEUS PRPHOSPHATASE HYDROLASE-HORMONE RECEPTOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF ABSCISIC SIGNALING BY PYL PROTEINS NAT.STRUCT.MOL.BIOL. V. 16 1230 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A8S A:222;
Valid;
none;
submit data
264.317 C15 H20 O4 CC1=C...
MN B:435;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KDJ 1.88 Å EC: 3.1.3.16 COMPLEX STRUCTURE OF (+)-ABA-BOUND PYL1 AND ABI1 ARABIDOPSIS THALIANA ABA PYL1 ABI1 ABSCISIC ACID SIGNALING PATHWAY CELL MEMBRHYDROLASE MAGNESIUM MANGANESE METAL-BINDING NUCLEUS PRPHOSPHATASE HYDROLASE-HORMONE RECEPTOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF ABSCISIC SIGNALING BY PYL PROTEINS NAT.STRUCT.MOL.BIOL. V. 16 1230 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
2 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
3 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3QN1 - A8S C15 H20 O4 CC1=CC(=O)....
2 3ZVU Kd = 97 uM A8S C15 H20 O4 CC1=CC(=O)....
3 4WVO ic50 = 32 nM 3UZ C23 H22 Cl N O4 COc1cc(ccc....
4 5MN0 - A8S C15 H20 O4 CC1=CC(=O)....
5 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
6 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
7 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4LA7 ic50 = 267 nM A1O C20 H24 N2 O3 S CCCN1c2ccc....
2 5VRO - A7S C20 H23 F N2 O3 S CCCN1c2ccc....
3 3KB3 - A8S C15 H20 O4 CC1=CC(=O)....
4 3QN1 - A8S C15 H20 O4 CC1=CC(=O)....
5 3ZVU Kd = 97 uM A8S C15 H20 O4 CC1=CC(=O)....
6 4WVO ic50 = 32 nM 3UZ C23 H22 Cl N O4 COc1cc(ccc....
7 5ZCU ic50 = 2160 nM PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
8 3UJL - A8S C15 H20 O4 CC1=CC(=O)....
9 3NMV - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
10 5MN0 - A8S C15 H20 O4 CC1=CC(=O)....
11 4DS8 - A8S C15 H20 O4 CC1=CC(=O)....
12 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
13 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
14 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
15 5JO2 - A8S C15 H20 O4 CC1=CC(=O)....
16 5JO1 - 6LM C15 H22 O5 C[C@@H](CC....
17 4OIC Kd = 31.3 uM A8S C15 H20 O4 CC1=CC(=O)....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KDJ; Ligand: A8S; 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: 3kdj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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