Receptor
PDB id Resolution Class Description Source Keywords
5M1Z 2 Å EC: 3.2.1.55 STRUCTURE OF THE ALPHA-L-ARABINOFURANOSIDASE ARB93A FROM FUS GRAMINEARUM IN COMPLEX WITH AN HYDROXIMOLACTONE INHIBITOR GIBBERELLA ZEAE ARABINOFURAMISODASE INHIBITOR COMPLEX HYDROLASE
Ref.: EXPLOITING SP(2) -HYBRIDISATION IN THE DEVELOPMENT 1,5-ALPHA-L-ARABINANASE INHIBITORS. CHEMBIOCHEM V. 18 974 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:508;
A:510;
A:507;
A:509;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
SO4 A:503;
A:506;
A:505;
A:502;
A:504;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:512;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EDO A:511;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
6LW AHR B:1;
Valid;
none;
Ki = 66 uM
297.26 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M1Z 2 Å EC: 3.2.1.55 STRUCTURE OF THE ALPHA-L-ARABINOFURANOSIDASE ARB93A FROM FUS GRAMINEARUM IN COMPLEX WITH AN HYDROXIMOLACTONE INHIBITOR GIBBERELLA ZEAE ARABINOFURAMISODASE INHIBITOR COMPLEX HYDROLASE
Ref.: EXPLOITING SP(2) -HYBRIDISATION IN THE DEVELOPMENT 1,5-ALPHA-L-ARABINANASE INHIBITORS. CHEMBIOCHEM V. 18 974 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2W5O - AHR AHR n/a n/a
2 2YDP - EDG AHR n/a n/a
3 2YDT - EDG AHR n/a n/a
4 5M1Z Ki = 66 uM 6LW AHR n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2W5O - AHR AHR n/a n/a
2 2YDP - EDG AHR n/a n/a
3 2YDT - EDG AHR n/a n/a
4 5M1Z Ki = 66 uM 6LW AHR n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2W5O - AHR AHR n/a n/a
2 2YDP - EDG AHR n/a n/a
3 2YDT - EDG AHR n/a n/a
4 5M1Z Ki = 66 uM 6LW AHR n/a n/a
5 3A72 - AHR AHR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6LW AHR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 6LW AHR 1 1
2 AHR AHR 0.604167 0.653061
3 AHR AHR AHR AHR AHR 0.568627 0.653061
4 AHR AHR AHR AHR 0.568627 0.653061
5 AHR AHR AHR AHR AHR AHR 0.568627 0.653061
6 EDG AHR 0.490909 0.649123
7 NGB 0.402778 0.619048
Similar Ligands (3D)
Ligand no: 1; Ligand: 6LW AHR; Similar ligands found: 4
No: Ligand Similarity coefficient
1 TOP 0.8935
2 38E 0.8881
3 5P7 0.8706
4 NAB 0.8578
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M1Z; Ligand: 6LW AHR; 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: 5m1z.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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