Receptor
PDB id Resolution Class Description Source Keywords
3IL6 2.5 Å EC: 2.3.1.180 STRUCTURE OF E. FAECALIS FABH IN COMPLEX WITH 2-({4-[(3R, 5S)-3,5-DIMETHYLPIPERIDIN-1-YL]-3-PHENOXYBENZOYL}AMINO) B ENZOIC ACID ENTEROCOCCUS FAECALIS FABH FATTY ACID BIOSYNTHESIS ANTIBIOTIC ACYLTRANSFERASE CYTOPLASM LIPID SYNTHESIS MULTIFUNCTIONAL ENZYME TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF BACTERIAL FABH SUGGEST A MOLECULAR BASIS FOR THE SUBSTRATE SPECIFICITY OF THE ENZYME. FEBS LETT. V. 583 2939 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B83 A:401;
Valid;
none;
ic50 = 0.27 uM
444.522 C27 H28 N2 O4 C[C@@...
SO4 A:402;
A:403;
A:404;
A:405;
A:406;
A:407;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IL6 2.5 Å EC: 2.3.1.180 STRUCTURE OF E. FAECALIS FABH IN COMPLEX WITH 2-({4-[(3R, 5S)-3,5-DIMETHYLPIPERIDIN-1-YL]-3-PHENOXYBENZOYL}AMINO) B ENZOIC ACID ENTEROCOCCUS FAECALIS FABH FATTY ACID BIOSYNTHESIS ANTIBIOTIC ACYLTRANSFERASE CYTOPLASM LIPID SYNTHESIS MULTIFUNCTIONAL ENZYME TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF BACTERIAL FABH SUGGEST A MOLECULAR BASIS FOR THE SUBSTRATE SPECIFICITY OF THE ENZYME. FEBS LETT. V. 583 2939 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IL6 ic50 = 0.27 uM B83 C27 H28 N2 O4 C[C@@H]1C[....
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 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
Ligand no: 1; Ligand: B83; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B83 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IL6; Ligand: B83; 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: 3il6.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IL6; Ligand: B83; 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: 3il6.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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