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 1610 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 1331 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 (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 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....
21 6SJJ - 2AN C16 H13 N O3 S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 28E; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 28E 1 1
2 KXN 1 1
3 EGT 0.644068 1
4 XEG 0.493671 0.882353
5 DH2 0.434783 0.875
6 DQH 0.434783 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: 28E; Similar ligands found: 44
No: Ligand Similarity coefficient
1 MYU 0.9499
2 HWB 0.9488
3 6JP 0.9477
4 3JC 0.9316
5 SAK 0.9293
6 DFV 0.9145
7 XDI 0.9028
8 XYS XYS 0.8956
9 X2M 0.8930
10 NKI 0.8921
11 X2L 0.8903
12 AP6 0.8873
13 B4L 0.8872
14 22T 0.8811
15 LIG 0.8808
16 CUH 0.8794
17 4P9 0.8789
18 9ME 0.8785
19 361 0.8785
20 KUP 0.8756
21 PV1 0.8749
22 IEE 0.8726
23 5R9 0.8717
24 XDH 0.8710
25 CU5 0.8701
26 UAY 0.8666
27 WDW 0.8666
28 9MK 0.8665
29 4KN 0.8653
30 PFT 0.8653
31 M77 0.8647
32 BC3 0.8634
33 DBE 0.8629
34 FX5 0.8611
35 6SY 0.8600
36 MQR 0.8593
37 TXS 0.8593
38 3AK 0.8581
39 EBB 0.8576
40 27M 0.8572
41 S46 0.8559
42 CHJ 0.8547
43 2JX 0.8529
44 VHD 0.8528
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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