Receptor
PDB id Resolution Class Description Source Keywords
3NMV 2.1 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF PYRABACTIN-BOUND ABSCISIC ACID RECEPTOR MUTANT A93F IN COMPLEX WITH TYPE 2C PROTEIN PHOSPHATASE ABI ARABIDOPSIS THALIANA PYL2 PYRABACTIN ABSCISIC ACID RECEPTOR HELIX-GRIP FOLD TPROTEIN PHOSPHATASE PROTEIN BINDING
Ref.: IDENTIFICATION AND MECHANISM OF ABA RECEPTOR ANTAGO NAT.STRUCT.MOL.BIOL. V. 17 1102 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:424;
B:425;
B:426;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PYV A:900;
Valid;
none;
submit data
377.256 C16 H13 Br N2 O2 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NMV 2.1 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF PYRABACTIN-BOUND ABSCISIC ACID RECEPTOR MUTANT A93F IN COMPLEX WITH TYPE 2C PROTEIN PHOSPHATASE ABI ARABIDOPSIS THALIANA PYL2 PYRABACTIN ABSCISIC ACID RECEPTOR HELIX-GRIP FOLD TPROTEIN PHOSPHATASE PROTEIN BINDING
Ref.: IDENTIFICATION AND MECHANISM OF ABA RECEPTOR ANTAGO NAT.STRUCT.MOL.BIOL. V. 17 1102 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3UJL - A8S C15 H20 O4 CC1=CC(=O)....
2 3NMV - PYV C16 H13 Br N2 O2 S c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3KB3 - A8S C15 H20 O4 CC1=CC(=O)....
2 3UJL - A8S C15 H20 O4 CC1=CC(=O)....
3 3NMV - 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 (2D)
Ligand no: 1; Ligand: PYV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PYV 1 1
2 P2M 0.553846 0.927273
3 8K0 0.507246 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: PYV; Similar ligands found: 17
No: Ligand Similarity coefficient
1 IQS 0.8999
2 8JR 0.8967
3 M77 0.8967
4 6TV 0.8953
5 3G1 0.8909
6 STC 0.8848
7 25K 0.8836
8 4JV 0.8778
9 IQU 0.8772
10 H52 0.8743
11 B3V 0.8709
12 0RU 0.8699
13 1UA 0.8691
14 M4Q 0.8668
15 Q5M 0.8663
16 QDR 0.8655
17 SFQ 0.8581
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NMV; 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: 3nmv.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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