Receptor
PDB id Resolution Class Description Source Keywords
4Z8D 2 Å EC: 2.3.1.41 ANTIBACTERIAL FABH INHIBITORS WITH VALIDATED MODE OF ACTION HAEMOPHILUS INFLUENZAE BY IN VITRO RESISTANCE MUTATION MAPP ESCHERICHIA COLI O157:H7 BETA-KETOACYL-(ACYL-CARRIER-PROTEIN) SYNTHASE III CARBAMATESTRUCTURE BASED DRUG DESIGN FATTY ACID BIOSYNTHESIS TRANSTRANSFERASE INHIBITOR COMPLEX
Ref.: ANTIBACTERIAL FABH INHIBITORS WITH MODE OF ACTION V IN HAEMOPHILUS INFLUENZAE BY IN VITRO RESISTANCE MU MAPPING. ACS INFECT DIS. V. 2 456 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:402;
A:402;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
4LB A:401;
B:401;
 Valid;
Valid;
 none;
none;
 ic50 = 6 uM
325.787 C16 H20 Cl N O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BNS 2.2 Å EC: 2.3.1.41 E. COLI FABH WITH SMALL MOLECULE INHIBITOR 2 ESCHERICHIA COLI FABH FATTY ACID SYNTHESIS ANTI-BACTERIALS TRANSFERASE-TRAINHIBITOR COMPLEX
Ref.: ANTIBACTERIAL FABH INHIBITORS WITH MODE OF ACTION V IN HAEMOPHILUS INFLUENZAE BY IN VITRO RESISTANCE MU MAPPING. ACS INFECT DIS. V. 2 456 2016
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1HND - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 5BNM ic50 = 15 uM 4VK C20 H19 N O3 S c1ccc(cc1)....
3 1MZS ic50 = 7 uM 669 C22 H21 Cl2 N O5 c1cc(c(c(c....
4 1HNH - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2EFT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 2GYO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 5BNR ic50 = 0.53 uM 4VL C18 H19 F N2 O3 c1cc(c(cc1....
8 1HNJ - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
9 4Z8D ic50 = 6 uM 4LB C16 H20 Cl N O4 c1ccc(c(c1....
10 5BNS ic50 = 0.095 uM 4VM C28 H27 F N4 O2 c1cc2cc(cc....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1HND - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 5BNM ic50 = 15 uM 4VK C20 H19 N O3 S c1ccc(cc1)....
3 1MZS ic50 = 7 uM 669 C22 H21 Cl2 N O5 c1cc(c(c(c....
4 1HNH - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2EFT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 2GYO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 5BNR ic50 = 0.53 uM 4VL C18 H19 F N2 O3 c1cc(c(cc1....
8 1HNJ - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
9 4Z8D ic50 = 6 uM 4LB C16 H20 Cl N O4 c1ccc(c(c1....
10 5BNS ic50 = 0.095 uM 4VM C28 H27 F N4 O2 c1cc2cc(cc....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BQS ic50 = 2.3 uM 4VN C18 H19 Cl N2 O3 c1cc(c(cc1....
2 3H77 - COW C28 H41 N8 O17 P3 S CC(C)(CO[P....
3 3H78 - BE2 C7 H7 N O2 c1ccc(c(c1....
4 1HND - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 5BNM ic50 = 15 uM 4VK C20 H19 N O3 S c1ccc(cc1)....
6 1MZS ic50 = 7 uM 669 C22 H21 Cl2 N O5 c1cc(c(c(c....
7 1HNH - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2EFT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 2GYO - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5BNR ic50 = 0.53 uM 4VL C18 H19 F N2 O3 c1cc(c(cc1....
11 1HNJ - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
12 4Z8D ic50 = 6 uM 4LB C16 H20 Cl N O4 c1ccc(c(c1....
13 5BNS ic50 = 0.095 uM 4VM C28 H27 F N4 O2 c1cc2cc(cc....
14 3IL6 ic50 = 0.27 uM B83 C27 H28 N2 O4 C[C@@H]1C[....
15 1HZP - DAO C12 H24 O2 CCCCCCCCCC....
16 1U6S - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4LB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4LB 1 1
2 9V6 0.454545 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: 4LB; Similar ligands found: 3
No: Ligand Similarity coefficient
1 38D 0.8737
2 UDY 0.8642
3 9P1 0.8570
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BNS; Ligand: 4VM; 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: 5bns.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BNS; Ligand: 4VM; 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: 5bns.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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