Receptor
PDB id Resolution Class Description Source Keywords
4RLT 2.05 Å EC: 4.2.1.59 CRYSTAL STRUCTURE OF (3R)-HYDROXYACYL-ACP DEHYDRATASE HADAB DIMER FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH FISETI MYCOBACTERIUM TUBERCULOSIS H37RV DOUBLE HOTDOG FOLD (3R)-HYDROXYACYL-ACP BINDING LYASE-LYASINHIBITOR COMPLEX
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF BETA-HYDROXYA DEHYDRATASE HADAB COMPLEX FROM MYCOBACTERIUM TUBERC FLAVONOID INHIBITORS. PROTEIN CELL V. 6 504 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FSE A:201;
Valid;
none;
Kd = 10.9 uM
286.236 C15 H10 O6 c1cc(...
GOL A:202;
B:201;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RLT 2.05 Å EC: 4.2.1.59 CRYSTAL STRUCTURE OF (3R)-HYDROXYACYL-ACP DEHYDRATASE HADAB DIMER FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH FISETI MYCOBACTERIUM TUBERCULOSIS H37RV DOUBLE HOTDOG FOLD (3R)-HYDROXYACYL-ACP BINDING LYASE-LYASINHIBITOR COMPLEX
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF BETA-HYDROXYA DEHYDRATASE HADAB COMPLEX FROM MYCOBACTERIUM TUBERC FLAVONOID INHIBITORS. PROTEIN CELL V. 6 504 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RLT Kd = 10.9 uM FSE C15 H10 O6 c1cc(c(cc1....
2 4RLU - HCC C15 H12 O4 c1cc(ccc1C....
3 4RLW - BUN C15 H12 O5 c1cc(c(cc1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RLT Kd = 10.9 uM FSE C15 H10 O6 c1cc(c(cc1....
2 4RLU - HCC C15 H12 O4 c1cc(ccc1C....
3 4RLW - BUN C15 H12 O5 c1cc(c(cc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RLT Kd = 10.9 uM FSE C15 H10 O6 c1cc(c(cc1....
2 4RLU - HCC C15 H12 O4 c1cc(ccc1C....
3 4RLW - BUN C15 H12 O5 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FSE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 FSE 1 1
2 6JM 0.625 1
3 QUE 0.52459 0.967742
4 J8G 0.476923 0.909091
5 MYU 0.47619 0.967742
6 47X 0.453125 0.967742
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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