Receptor
PDB id Resolution Class Description Source Keywords
6NP5 1.35 Å EC: 2.3.1.81 AAC-VIA BOUND TO KANAMYCIN B 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;
A:303;
 Part of Protein;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
9CS A:301;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 Kd = 27 uM
483.514 C18 H37 N5 O10 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: 9CS; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 9CS 1 1
2 KNC 0.833333 0.978261
3 CK0 0.765625 1
4 KAN 0.75 1
5 7QM 0.7 0.958333
6 TOY 0.642857 0.957447
7 XXX 0.6 0.913043
8 CJX 0.590909 1
9 RIO 0.569444 0.958333
10 7XP 0.540541 0.978261
11 NMY 0.519481 0.958333
12 PAR 0.5 0.958333
13 827 0.47619 0.849057
14 AKN 0.473118 0.901961
15 B31 0.43956 0.867925
Similar Ligands (3D)
Ligand no: 1; Ligand: 9CS; Similar ligands found: 4
No: Ligand Similarity coefficient
1 GET 0.9289
2 LLL 0.8853
3 SIS 0.8825
4 51G 0.8803
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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