Receptor
PDB id Resolution Class Description Source Keywords
6NDL 2 Å EC: 6.3.4.15 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS BIOTIN PROTEIN LI COMPLEX WITH A SULFONAMIDE INHIBITOR STAPHYLOCOCCUS AUREUS BPL INHIBITOR SULFONAMIDE ANALOGUE AMINO SULFONYLUREA ANTLIGASE LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: SULFONAMIDE-BASED INHIBITORS OF BIOTIN PROTEIN LIGA ANTIBIOTIC LEADS. ACS CHEM.BIOL. V. 14 1990 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BQX A:406;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 Ki = 0.065 uM
526.636 C19 H30 N10 O4 S2 c1nc(...
GOL A:403;
A:401;
A:404;
A:402;
A:405;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DQ2 2.5 Å EC: 6.3.4.15 STRUCTURE OF STAPHYLOCOCCUS AUREUS BIOTIN PROTEIN LIGASE IN WITH BIOTINOL-5'-AMP STAPHYLOCOCCUS AUREUS DNA BINDING DOMAIN METABOLISM BIOTIN LIGATE LIGASE
Ref.: SELECTIVE INHIBITION OF BIOTIN PROTEIN LIGASE FROM STAPHYLOCOCCUS AUREUS. J.BIOL.CHEM. V. 287 17823 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6NDL Ki = 0.065 uM BQX C19 H30 N10 O4 S2 c1nc(c2c(n....
2 4DQ2 Ki = 0.03 uM BTX C20 H30 N7 O8 P S c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6NDL Ki = 0.065 uM BQX C19 H30 N10 O4 S2 c1nc(c2c(n....
2 4DQ2 Ki = 0.03 uM BTX C20 H30 N7 O8 P S c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6NDL Ki = 0.065 uM BQX C19 H30 N10 O4 S2 c1nc(c2c(n....
2 4DQ2 Ki = 0.03 uM BTX C20 H30 N7 O8 P S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BQX; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BQX 1 1
2 44R 0.579832 0.895349
3 BS5 0.507812 0.886364
4 44K 0.480916 0.950617
5 44Q 0.477273 0.875
6 44L 0.470149 0.847826
7 BTX 0.444444 0.728261
8 44M 0.443662 0.847826
9 BT5 0.441176 0.72043
10 44O 0.431655 0.827957
11 44N 0.425532 0.78125
12 594 0.421429 0.78125
Similar Ligands (3D)
Ligand no: 1; Ligand: BQX; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DQ2; Ligand: BTX; 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: 4dq2.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DQ2; Ligand: BTX; 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: 4dq2.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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