Receptor
PDB id Resolution Class Description Source Keywords
4A8V 1.23 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BIRCH POLLEN ALLERGEN BET V 1 ISOFORM J COMPLEX WITH 8-ANILINONAPHTHALENE-1-SULFONATE (ANS) BETULA PENDULA ALLERGEN PR-10 PROTEIN
Ref.: CRYSTALLOGRAPHICALLY MAPPED LIGAND BINDING DIFFERS AND LOW IGE BINDING ISOFORMS OF BIRCH POLLEN ALLERG 1. J.MOL.BIOL. V. 422 109 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AN A:1160;
Valid;
none;
submit data
299.344 C16 H13 N O3 S c1ccc...
MPD A:1161;
A:1165;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
SO4 A:1162;
A:1163;
A:1164;
A:1167;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TRS A:1166;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MNS 1.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE MAJOR POLLEN ALLERGEN BET V 1-A IN WITH P303 BETULA PENDULA MAJOR POLLEN ALLERGEN ALLERGEN
Ref.: DEVELOPMENT AND EVALUATION OF A SUBLINGUAL TABLET B RECOMBINANT BET V 1 IN BIRCH POLLEN-ALLERGIC PATIEN ALLERGY V. 70 795 2015
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4A87 - NAR C15 H12 O5 c1cc(ccc1[....
2 4A8V - 2AN C16 H13 N O3 S c1ccc(cc1)....
3 4A86 - H35 C10 H9 N5 O c1cc(oc1)C....
4 4A85 - H35 C10 H9 N5 O c1cc(oc1)C....
5 4MNS - 2AX C15 H15 N O4 S C[C@H]1CS[....
6 4A83 - DXC C24 H40 O4 C[C@H](CCC....
7 4A80 - 2AN C16 H13 N O3 S c1ccc(cc1)....
8 1FM4 - DXC C24 H40 O4 C[C@H](CCC....
9 4A81 - DXC C24 H40 O4 C[C@H](CCC....
10 4A84 - DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4A87 - NAR C15 H12 O5 c1cc(ccc1[....
2 4A8V - 2AN C16 H13 N O3 S c1ccc(cc1)....
3 4A86 - H35 C10 H9 N5 O c1cc(oc1)C....
4 4A85 - H35 C10 H9 N5 O c1cc(oc1)C....
5 4MNS - 2AX C15 H15 N O4 S C[C@H]1CS[....
6 4A83 - DXC C24 H40 O4 C[C@H](CCC....
7 4A80 - 2AN C16 H13 N O3 S c1ccc(cc1)....
8 1FM4 - DXC C24 H40 O4 C[C@H](CCC....
9 4A81 - DXC C24 H40 O4 C[C@H](CCC....
10 4A84 - DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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: 2AN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MNS; Ligand: 2AX; 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: 4mns.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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