Receptor
PDB id Resolution Class Description Source Keywords
3B4Y 1.95 Å EC: 1.-.-.- FGD1 (RV0407) FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS H37RV TIM-BARREL NON-PROLYL CIS-PEPTIDE BULGE F420 BINDING OXIDOREDUCTASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICSCONSORTIUM TBSGC
Ref.: CRYSTAL STRUCTURES OF F420-DEPENDENT GLUCOSE-6-PHOS DEHYDROGENASE FGD1 INVOLVED IN THE ACTIVATION OF TH ANTI-TUBERCULOSIS DRUG CANDIDATE PA-824 REVEAL THE COENZYME AND SUBSTRATE BINDING J.BIOL.CHEM. V. 283 17531 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F42 A:338;
B:338;
Valid;
Valid;
none;
none;
Kd = 4.5 uM
773.593 C29 H36 N5 O18 P C[C@@...
FLC A:337;
B:337;
Valid;
Valid;
none;
none;
ic50 = 43 uM
189.1 C6 H5 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B4Y 1.95 Å EC: 1.-.-.- FGD1 (RV0407) FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS H37RV TIM-BARREL NON-PROLYL CIS-PEPTIDE BULGE F420 BINDING OXIDOREDUCTASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICSCONSORTIUM TBSGC
Ref.: CRYSTAL STRUCTURES OF F420-DEPENDENT GLUCOSE-6-PHOS DEHYDROGENASE FGD1 INVOLVED IN THE ACTIVATION OF TH ANTI-TUBERCULOSIS DRUG CANDIDATE PA-824 REVEAL THE COENZYME AND SUBSTRATE BINDING J.BIOL.CHEM. V. 283 17531 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 3B4Y Kd = 4.5 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3B4Y Kd = 4.5 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3B4Y Kd = 4.5 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: F42; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 6J4 1 1
2 F42 1 1
3 FO1 0.508333 0.833333
4 HDF 0.508333 0.833333
Ligand no: 2; Ligand: FLC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B4Y; Ligand: F42; 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: 3b4y.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3B4Y; Ligand: FLC; 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: 3b4y.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3B4Y; Ligand: F42; 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: 3b4y.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3B4Y; Ligand: FLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3b4y.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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