Receptor
PDB id Resolution Class Description Source Keywords
4KQL 2.31 Å EC: 2.7.7.23_2.3.1.157 HIN GLMU BOUND TO WG578 HAEMOPHILUS INFLUENZAE BETA HELIX CELL WALL BIOSYNTHESIS SMALL MOLECULE FRAGMENTTRANSFERASE
Ref.: RATIONAL DESIGN OF INHIBITORS OF THE BACTERIAL CELL SYNTHETIC ENZYME GLMU USING VIRTUAL SCREENING AND LEAD-HOPPING. BIOORG.MED.CHEM. V. 22 6256 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:507;
A:508;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PG4 A:510;
A:509;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
SO4 A:505;
A:504;
A:506;
A:503;
A:501;
A:502;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
1SG A:511;
Valid;
none;
ic50 = 0.0017 uM
457.438 C24 H19 N5 O5 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KQL 2.31 Å EC: 2.7.7.23_2.3.1.157 HIN GLMU BOUND TO WG578 HAEMOPHILUS INFLUENZAE BETA HELIX CELL WALL BIOSYNTHESIS SMALL MOLECULE FRAGMENTTRANSFERASE
Ref.: RATIONAL DESIGN OF INHIBITORS OF THE BACTERIAL CELL SYNTHETIC ENZYME GLMU USING VIRTUAL SCREENING AND LEAD-HOPPING. BIOORG.MED.CHEM. V. 22 6256 2014
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 4E1K ic50 = 0.26 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
3 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
4 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
5 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
7 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
8 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
9 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
10 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
11 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FWY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 4E1K ic50 = 0.26 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
4 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
5 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
6 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
8 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
9 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
10 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
11 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
12 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
13 1HV9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 2OI6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 2OI5 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AA7 ic50 = 2 uM R82 C19 H22 N2 O5 S C[C@@H]1Cc....
2 3TWD ic50 = 0.018 uM GOB C24 H25 N3 O7 S COc1cc(c(c....
3 1FWY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 4E1K ic50 = 0.26 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
6 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
7 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
8 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
10 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
11 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
12 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
13 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
14 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
15 1HV9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
16 2OI6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 2OI5 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
18 1HM9 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
19 1HM8 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
20 4AAW ic50 = 0.5 uM R84 C29 H37 N3 O11 S COc1cc(c(c....
21 1G97 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
22 4AC3 ic50 = 110 uM R83 C22 H29 N3 O5 S CC(=O)Nc1c....
23 3DJ4 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
24 4G87 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
25 6GE9 Kd = 250 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1SG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1SG 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KQL; Ligand: 1SG; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1H5R THM 30.0341
Pocket No.: 2; Query (leader) PDB : 4KQL; Ligand: 1SG; 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: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4KQL; Ligand: 1SG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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