Receptor
PDB id Resolution Class Description Source Keywords
5MN0 2 Å NON-ENZYME: OTHER ABA RECEPTOR FROM CITRUS, CSPYL1 CITRUS SINENSIS ABA RECEPTOR SIGNALING STRESS SIGNALING PROTEIN
Ref.: STRUCTURE OF LIGAND-BOUND INTERMEDIATES OF CROP ABA RECEPTORS HIGHLIGHTS PP2C AS NECESSARY ABA CO-RECEP MOL PLANT V. 10 1250 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN B:603;
B:602;
B:604;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
GOL B:601;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
A8S A:301;
Valid;
none;
submit data
264.317 C15 H20 O4 CC1=C...
CL B:609;
B:607;
B:605;
B:606;
B:608;
B:610;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MN0 2 Å NON-ENZYME: OTHER ABA RECEPTOR FROM CITRUS, CSPYL1 CITRUS SINENSIS ABA RECEPTOR SIGNALING STRESS SIGNALING PROTEIN
Ref.: STRUCTURE OF LIGAND-BOUND INTERMEDIATES OF CROP ABA RECEPTORS HIGHLIGHTS PP2C AS NECESSARY ABA CO-RECEP MOL PLANT V. 10 1250 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5MN0 - A8S C15 H20 O4 CC1=CC(=O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4LA7 ic50 = 267 nM A1O C20 H24 N2 O3 S CCCN1c2ccc....
2 3KB3 - A8S C15 H20 O4 CC1=CC(=O)....
3 3QN1 - A8S C15 H20 O4 CC1=CC(=O)....
4 3ZVU Kd = 97 uM A8S C15 H20 O4 CC1=CC(=O)....
5 4WVO ic50 = 32 nM 3UZ C23 H22 Cl N O4 COc1cc(ccc....
6 3UJL - A8S C15 H20 O4 CC1=CC(=O)....
7 3NMV - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
8 5MN0 - A8S C15 H20 O4 CC1=CC(=O)....
9 4DS8 - A8S C15 H20 O4 CC1=CC(=O)....
10 3KDJ - A8S C15 H20 O4 CC1=CC(=O)....
11 3JRQ - A8S C15 H20 O4 CC1=CC(=O)....
12 3NMN - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
13 5JO2 - A8S C15 H20 O4 CC1=CC(=O)....
14 5JO1 - 6LM C15 H22 O5 C[C@@H](CC....
15 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 : 5MN0; Ligand: A8S; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 5mn0.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZP9 ATP 0.007456 0.40199 1.93798
2 2WSA 646 0.04295 0.41721 4.30622
3 2WSA MYA 0.04295 0.41721 4.30622
4 3WCA FPS 0.008354 0.41791 5.70571
5 4PSB GA3 0.002013 0.45237 6.45161
6 1EPB REA 0.006999 0.40321 6.70732
7 1DZT ATY 0.0143 0.40902 7.10383
8 2YIP YIO 0.01741 0.40352 7.24638
9 3B00 16A 0.005432 0.42061 8.45588
10 3VQ2 LP4 LP5 MYR DAO 0.01386 0.42046 9.09091
11 3QUZ QUV 0.01981 0.41935 13.1313
12 3G08 FEE 0.04744 0.40152 13.1313
13 5TVM PUT 0.0127 0.41312 14.3541
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