Receptor
PDB id Resolution Class Description Source Keywords
6BC2 2.2 Å NON-ENZYME: OTHER CRYO X-RAY STRUCTURE OF ACETYLSISOMICIN BOUND AAC-VIA ENTEROBACTER CLOACAE ACETYLTRANSFERASE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: A LOW-BARRIER HYDROGEN BOND MEDIATES ANTIBIOTIC RES IN A NONCANONICAL CATALYTIC TRIAD. SCI ADV V. 4 S8667 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DVM A:301;
 Valid;
 none;
 submit data
489.563 C21 H39 N5 O8 CC(=O...
MG A:302;
 Invalid;
 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: DVM; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DVM 1 1
2 SIS 0.759036 0.916667
3 EDS 0.618182 0.952381
4 GET 0.45098 0.819672
5 827 0.445545 0.836066
6 LLL 0.445545 0.868852
7 51G 0.423077 0.806452
Similar Ligands (3D)
Ligand no: 1; Ligand: DVM; Similar ligands found: 0
No: Ligand Similarity coefficient
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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