Receptor
PDB id Resolution Class Description Source Keywords
4LA7 1.98 Å EC: 3.1.3.16 X-RAY CRYSTAL STRUCTURE OF THE PYL2-QUINABACTIN-HAB1 TERNARY ARABIDOPSIS THALIANA PYL2 HAB1 PP2C INHIBITION HYDROLASE-RECEPTOR-INHIBITOR CO
Ref.: ACTIVATION OF DIMERIC ABA RECEPTORS ELICITS GUARD C CLOSURE, ABA-REGULATED GENE EXPRESSION, AND DROUGHT TOLERANCE. PROC.NATL.ACAD.SCI.USA V. 110 12132 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A1O A:201;
Valid;
none;
ic50 = 267 nM
372.481 C20 H24 N2 O3 S CCCN1...
MG B:604;
B:601;
B:605;
B:602;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
GOL B:603;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ACT A:202;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LA7 1.98 Å EC: 3.1.3.16 X-RAY CRYSTAL STRUCTURE OF THE PYL2-QUINABACTIN-HAB1 TERNARY ARABIDOPSIS THALIANA PYL2 HAB1 PP2C INHIBITION HYDROLASE-RECEPTOR-INHIBITOR CO
Ref.: ACTIVATION OF DIMERIC ABA RECEPTORS ELICITS GUARD C CLOSURE, ABA-REGULATED GENE EXPRESSION, AND DROUGHT TOLERANCE. PROC.NATL.ACAD.SCI.USA V. 110 12132 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 4DS8 - A8S C15 H20 O4 CC1=CC(=O)....
5 5JO2 - A8S C15 H20 O4 CC1=CC(=O)....
6 5JO1 - 6LM C15 H22 O5 C[C@@H](CC....
50% Homology Family (16)
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 3UJL - A8S C15 H20 O4 CC1=CC(=O)....
8 3NMV - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
9 5MN0 - A8S C15 H20 O4 CC1=CC(=O)....
10 4DS8 - A8S C15 H20 O4 CC1=CC(=O)....
11 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
12 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
13 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
14 5JO2 - A8S C15 H20 O4 CC1=CC(=O)....
15 5JO1 - 6LM C15 H22 O5 C[C@@H](CC....
16 4OIC Kd = 31.3 uM A8S C15 H20 O4 CC1=CC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A1O; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 A1O 1 1
2 A7S 0.697368 0.943662
3 8KM 0.439024 0.661972
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LA7; Ligand: A1O; 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: 4la7.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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