Receptor
PDB id Resolution Class Description Source Keywords
5L9L 1.8 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE PBP MOTA FROM A. TUMEFACIENS B6 IN WITH GLUCOPINE AGROBACTERIUM TUMEFACIENS STR. B6 PERIPLASMIC BINDING PROTEIN TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS FOR HIGH SPECIFICITY OF AMADORI CO AND MANNOPINE OPINE BINDING IN BACTERIAL PATHOGENS. J.BIOL.CHEM. V. 291 22638 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:402;
A:403;
A:402;
B:403;
A:405;
A:404;
B:404;
 Invalid;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
EDO B:408;
B:405;
B:412;
A:407;
B:406;
A:406;
A:409;
B:409;
B:413;
B:414;
A:408;
B:411;
B:410;
B:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
GOP A:401;
B:401;
 Valid;
Valid;
 none;
none;
 Kd = 79.4 nM
310.301 C11 H22 N2 O8 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L9G 1.75 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE PBP MOTA IN COMPLEX WITH MANNOPINE TUMEFACIENS B6 AGROBACTERIUM TUMEFACIENS STR. B6 PERIPLASMIC BINDING PROTEIN ABC TRANSPORTER TRANSPORT PROTE
Ref.: STRUCTURAL BASIS FOR HIGH SPECIFICITY OF AMADORI CO AND MANNOPINE OPINE BINDING IN BACTERIAL PATHOGENS. J.BIOL.CHEM. V. 291 22638 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5L9G Kd = 19.8 nM MO0 C11 H22 N2 O8 C(CC(=O)N)....
2 5L9L Kd = 79.4 nM GOP C11 H22 N2 O8 C(CC(=O)N)....
3 5L9I Kd = 99 nM SNW C11 H20 N2 O8 C1[C@H]([C....
4 6TG3 Kd = 10815 nM N7T C11 H19 N O9 C(CC(=O)O)....
5 6TG2 Kd = 3.9 uM N72 C11 H19 N O9 C(CC(=O)O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5L9G Kd = 19.8 nM MO0 C11 H22 N2 O8 C(CC(=O)N)....
2 5L9L Kd = 79.4 nM GOP C11 H22 N2 O8 C(CC(=O)N)....
3 5L9I Kd = 99 nM SNW C11 H20 N2 O8 C1[C@H]([C....
4 6TG3 Kd = 10815 nM N7T C11 H19 N O9 C(CC(=O)O)....
5 6TG2 Kd = 3.9 uM N72 C11 H19 N O9 C(CC(=O)O)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 6HLY - G9Z C11 H17 N O8 C1=CC(=O)N....
2 6HLZ - G9Z C11 H17 N O8 C1=CC(=O)N....
3 6HM2 - G9Z C11 H17 N O8 C1=CC(=O)N....
4 5L9G Kd = 19.8 nM MO0 C11 H22 N2 O8 C(CC(=O)N)....
5 5L9L Kd = 79.4 nM GOP C11 H22 N2 O8 C(CC(=O)N)....
6 5L9I Kd = 99 nM SNW C11 H20 N2 O8 C1[C@H]([C....
7 6TG3 Kd = 10815 nM N7T C11 H19 N O9 C(CC(=O)O)....
8 6TG2 Kd = 3.9 uM N72 C11 H19 N O9 C(CC(=O)O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GOP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GOP 1 1
2 MO0 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GOP; Similar ligands found: 3
No: Ligand Similarity coefficient
1 N7T 0.9927
2 SNW 0.9217
3 N72 0.9170
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L9G; Ligand: MO0; 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: 5l9g.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5L9G; Ligand: MO0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5l9g.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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