Receptor
PDB id Resolution Class Description Source Keywords
6O5U 1.4 Å NON-ENZYME: OTHER AAC-VIA BOUND TO KANAMYCIN A ENTEROBACTERIACEAE ANTIBIOTIC MODIFYING ENZYME SUBSTRATE SELECTIVITY ANTIBIOTTRANSFERASE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: LOW-BARRIER AND CANONICAL HYDROGEN BONDS MODULATE A AND SPECIFICITY OF A CATALYTIC TRIAD. ANGEW.CHEM.INT.ED.ENGL. V. 58 16260 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KAN A:301;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 Kd = 42 uM
484.499 C18 H36 N4 O11 C1[C@...
MG A:302;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6O5U 1.4 Å NON-ENZYME: OTHER AAC-VIA BOUND TO KANAMYCIN A ENTEROBACTERIACEAE ANTIBIOTIC MODIFYING ENZYME SUBSTRATE SELECTIVITY ANTIBIOTTRANSFERASE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: LOW-BARRIER AND CANONICAL HYDROGEN BONDS MODULATE A AND SPECIFICITY OF A CATALYTIC TRIAD. ANGEW.CHEM.INT.ED.ENGL. V. 58 16260 2019
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6BC3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 6BC5 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 6O5U Kd = 42 uM KAN C18 H36 N4 O11 C1[C@H]([C....
4 6BC7 - SIS C19 H37 N5 O7 C[C@@]1(CO....
5 6BC2 - DVM C21 H39 N5 O8 CC(=O)N[C@....
6 6BC4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6NP5 Kd = 27 uM 9CS C18 H37 N5 O10 C1[C@@H]([....
2 6NP3 Kd = 0.34 uM LLL C19 H39 N5 O7 C[C@@]1(CO....
3 6NP2 Kd = 0.16 uM SIS C19 H37 N5 O7 C[C@@]1(CO....
4 6NP4 Kd = 36 uM TOY C18 H37 N5 O9 C1[C@@H]([....
5 6BC3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 6BC5 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 6O5U Kd = 42 uM KAN C18 H36 N4 O11 C1[C@H]([C....
8 6BC7 - SIS C19 H37 N5 O7 C[C@@]1(CO....
9 6BC2 - DVM C21 H39 N5 O8 CC(=O)N[C@....
10 6BC4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6NP5 Kd = 27 uM 9CS C18 H37 N5 O10 C1[C@@H]([....
2 6NP3 Kd = 0.34 uM LLL C19 H39 N5 O7 C[C@@]1(CO....
3 6NP2 Kd = 0.16 uM SIS C19 H37 N5 O7 C[C@@]1(CO....
4 6NP4 Kd = 36 uM TOY C18 H37 N5 O9 C1[C@@H]([....
5 6BC3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 6BC5 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 6O5U Kd = 42 uM KAN C18 H36 N4 O11 C1[C@H]([C....
8 6BC7 - SIS C19 H37 N5 O7 C[C@@]1(CO....
9 6BC2 - DVM C21 H39 N5 O8 CC(=O)N[C@....
10 6BC4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KAN; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 KAN 1 1
2 CJX 0.807018 1
3 9CS 0.75 1
4 CK0 0.681818 1
5 TOY 0.661765 0.957447
6 KNC 0.661538 0.978261
7 AKN 0.607143 0.901961
8 7QM 0.519481 0.958333
9 RIO 0.460526 0.958333
10 7XP 0.417722 0.978261
11 XXX 0.416667 0.913043
12 84G 0.40404 0.849057
Similar Ligands (3D)
Ligand no: 1; Ligand: KAN; Similar ligands found: 5
No: Ligand Similarity coefficient
1 827 0.9356
2 GET 0.9237
3 LLL 0.9113
4 51G 0.8993
5 SIS 0.8958
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6O5U; Ligand: KAN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6o5u.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCQ CIT 2.80702
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