Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AX A:201;
 Valid;
 none;
 submit data
305.349 C15 H15 N O4 S C[C@H...
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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 1610 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 1331 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 (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: 2AX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2AX; Similar ligands found: 21
No: Ligand Similarity coefficient
1 AZN 0.9020
2 Z17 0.8969
3 NEU 0.8813
4 NYJ 0.8798
5 HBI 0.8737
6 5M2 0.8730
7 0OK 0.8713
8 AQN 0.8706
9 6DQ 0.8706
10 FNT 0.8687
11 GLC GLC 0.8660
12 OA4 0.8658
13 GZV 0.8636
14 BGC GLC 0.8635
15 MFR 0.8622
16 9KZ 0.8611
17 F40 0.8610
18 9CE 0.8608
19 AFT 0.8572
20 1V4 0.8561
21 GMP 0.8539
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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