Receptor
PDB id Resolution Class Description Source Keywords
4MA6 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ARA H 8 WITH EPICATECHIN BOUND ARACHIS HYPOGAEA BET V 1 LIKE SMALL MOLECULE CARRIER PLANT PROTEIN
Ref.: STRUCTURE AND FUNCTION OF THE PEANUT PANALLERGEN AR J.BIOL.CHEM. V. 288 36890 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:201;
B:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
28E A:202;
Valid;
none;
submit data
290.268 C15 H14 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MA6 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ARA H 8 WITH EPICATECHIN BOUND ARACHIS HYPOGAEA BET V 1 LIKE SMALL MOLECULE CARRIER PLANT PROTEIN
Ref.: STRUCTURE AND FUNCTION OF THE PEANUT PANALLERGEN AR J.BIOL.CHEM. V. 288 36890 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 4MA6 - 28E C15 H14 O6 c1cc(c(cc1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 2QIM - ZEA C10 H13 N5 O C/C(=CCNc1....
2 5MXB - ML1 C13 H16 N2 O2 CC(=O)NCCc....
3 3E85 Kd = 4.2 uM BSU C13 H12 N2 O c1ccc(cc1)....
4 5MXW - ZEA C10 H13 N5 O C/C(=CCNc1....
5 4MA6 - 28E C15 H14 O6 c1cc(c(cc1....
6 4RYV - ZEA C10 H13 N5 O C/C(=CCNc1....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 2QIM - ZEA C10 H13 N5 O C/C(=CCNc1....
2 5MXB - ML1 C13 H16 N2 O2 CC(=O)NCCc....
3 3E85 Kd = 4.2 uM BSU C13 H12 N2 O c1ccc(cc1)....
4 5MXW - ZEA C10 H13 N5 O C/C(=CCNc1....
5 4JHG - ZEA C10 H13 N5 O C/C(=CCNc1....
6 4JHH - H35 C10 H9 N5 O c1cc(oc1)C....
7 4GY9 - ZIP C10 H13 N5 CC(=CCNc1c....
8 4MA6 - 28E C15 H14 O6 c1cc(c(cc1....
9 4A87 - NAR C15 H12 O5 c1cc(ccc1[....
10 4A8V - 2AN C16 H13 N O3 S c1ccc(cc1)....
11 4A86 - H35 C10 H9 N5 O c1cc(oc1)C....
12 4A85 - H35 C10 H9 N5 O c1cc(oc1)C....
13 4MNS - 2AX C15 H15 N O4 S C[C@H]1CS[....
14 4A83 - DXC C24 H40 O4 C[C@H](CCC....
15 4A80 - 2AN C16 H13 N O3 S c1ccc(cc1)....
16 1FM4 - DXC C24 H40 O4 C[C@H](CCC....
17 4A81 - DXC C24 H40 O4 C[C@H](CCC....
18 4A84 - DXC C24 H40 O4 C[C@H](CCC....
19 4RYV - ZEA C10 H13 N5 O C/C(=CCNc1....
20 5I8F - ML1 C13 H16 N2 O2 CC(=O)NCCc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 28E; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 KXN 1 1
2 28E 1 1
3 EGT 0.644068 1
4 XEG 0.493671 0.882353
5 DQH 0.434783 0.875
6 DH2 0.434783 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MA6; Ligand: 28E; 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: 4ma6.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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