Receptor
PDB id Resolution Class Description Source Keywords
3OJI 1.84 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE PY13 -PYRABACTIN COMPLEX ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR CRYSTAL PP2C PYL3 PYRABACTIN HORRECEPTOR
Ref.: COMPLEX STRUCTURES OF THE ABSCISIC ACID RECEPTOR PY REVEAL A UNIQUE REGULATORY MECHANISM STRUCTURE V. 20 780 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PYV A:210;
B:210;
Valid;
Valid;
none;
none;
submit data
377.256 C16 H13 Br N2 O2 S c1ccc...
SO4 B:1;
B:2;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OJI 1.84 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE PY13 -PYRABACTIN COMPLEX ARABIDOPSIS THALIANA ABSCISIC ACID RECEPTOR CRYSTAL PP2C PYL3 PYRABACTIN HORRECEPTOR
Ref.: COMPLEX STRUCTURES OF THE ABSCISIC ACID RECEPTOR PY REVEAL A UNIQUE REGULATORY MECHANISM STRUCTURE V. 20 780 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4DSC - A8S C15 H20 O4 CC1=CC(=O)....
2 3OJI - PYV C16 H13 Br 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: 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 : 3OJI; 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: 3oji.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OJI; 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: 2) in the query (biounit: 3oji.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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