Receptor
PDB id Resolution Class Description Source Keywords
5BQS 1.9 Å EC: 2.3.1.180 S. PNEUMONIAE FABH WITH SMALL MOLECULE INHIBITOR 4 STREPTOCOCCUS PNEUMONIAE 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4VN B:402;
A:402;
Valid;
Valid;
none;
none;
ic50 = 2.3 uM
346.808 C18 H19 Cl N2 O3 c1cc(...
NA A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BQS 1.9 Å EC: 2.3.1.180 S. PNEUMONIAE FABH WITH SMALL MOLECULE INHIBITOR 4 STREPTOCOCCUS PNEUMONIAE 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5BQS ic50 = 2.3 uM 4VN C18 H19 Cl N2 O3 c1cc(c(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5BQS ic50 = 2.3 uM 4VN C18 H19 Cl N2 O3 c1cc(c(cc1....
2 3IL6 ic50 = 0.27 uM B83 C27 H28 N2 O4 C[C@@H]1C[....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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
Ligand no: 1; Ligand: 4VN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4VN 1 1
2 4VL 0.680556 0.963636
3 4VM 0.419048 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BQS; Ligand: 4VN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5bqs.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BQS; Ligand: 4VN; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 5bqs.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUB OTP 0.03088 0.4003 1.68539
2 5LUN OGA 0.0114 0.40403 1.85759
3 5LUN ARG 0.01288 0.40161 1.85759
4 5CSD ACD 0.01209 0.4171 1.88679
5 2P8U COA 0.001305 0.44157 2.47678
6 5AWQ GLC GLC 0.02329 0.42576 2.78638
7 2WYA HMG 0.00001111 0.55013 5.26316
8 5L7G 6QE 0.007643 0.40724 7.21311
9 1QO8 FAD 0.02717 0.40386 13.6223
10 3VHH VHH 0.03316 0.40789 13.8211
11 2D3M COA 0.006458 0.40881 16.0991
12 3AWJ COA 0.001998 0.42752 17.9567
13 5WX3 COA 0.00004785 0.50985 18.2663
14 1XPM HMG 0.0003589 0.47559 30.031
15 1XPM CAA 0.0004326 0.47023 30.031
16 1XPK HMG 0.00008031 0.50705 30.3406
17 1XPK CAA 0.0005003 0.46389 30.3406
18 4JD3 PLM 0.008392 0.42945 34.3653
19 4JD3 COA 0.007682 0.42945 34.3653
20 1YSL COA 0.001062 0.44165 37.1517
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