Receptor
PDB id Resolution Class Description Source Keywords
6NP4 1.15 Å EC: 2.3.1.81 AAC-VIA BOUND TO TOBRAMYCIN ENTEROBACTER CLOACAE ANTIBIOTIC MODIFYING ENZYME SUBSTRATE SELECTIVITY ANTIBIOTTRANSFERASE
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
MG A:302;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
TOY A:301;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 Kd = 36 uM
467.514 C18 H37 N5 O9 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NP2 1.2 Å EC: 2.3.1.81 AAC-VIA BOUND TO SISOMICIN ENTEROBACTER CLOACAE ANTIBIOTIC MODIFYING ENZYME SUBSTRATE SELECTIVITY ANTIBIOTTRANSFERASE
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 (4)
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]([....
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: TOY; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 TOY 1 1
2 KAN 0.661765 0.957447
3 9CS 0.642857 0.957447
4 KNC 0.608696 0.93617
5 CJX 0.514286 0.957447
6 CK0 0.480519 0.957447
7 7QM 0.445783 0.918367
8 AKN 0.42268 0.865385
9 84G 0.42 0.884615
10 7XP 0.419753 0.93617
Similar Ligands (3D)
Ligand no: 1; Ligand: TOY; Similar ligands found: 4
No: Ligand Similarity coefficient
1 51G 0.9015
2 LLL 0.8943
3 827 0.8772
4 GET 0.8663
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NP2; Ligand: SIS; 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: 6np2.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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