Receptor
PDB id Resolution Class Description Source Keywords
4V1F 1.7 Å EC: 3.6.3.14 CRYSTAL STRUCTURE OF A MYCOBACTERIAL ATP SYNTHASE ROTOR RING IN COMPLEX WITH BEDAQUILINE MYCOBACTERIUM PHLEI HYDROLASE F1FO-ATP SYNTHASE ROTOR MEMBRANE PROTEIN STRUCTURBINDING AND INHIBITION
Ref.: STRUCTURE OF THE MYCOBACTERIAL ATP SYNTHASE FO ROTO IN COMPLEX WITH THE ANTI-TB DRUG BEDAQUILINE STRUCTURE OF THE MYCOBACTERIAL ATP SYNTHASE FO ROTO IN COMPLEX WITH THE ANTI-TB DRUG BEDAQUILINE. SCI.ADV. V. 1 106 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BOG B:1088;
B:1090;
B:1091;
C:1088;
B:1089;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
BQ1 B:1087;
A:1087;
C:1087;
Valid;
Valid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
submit data
555.505 C32 H31 Br N2 O2 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4V1F 1.7 Å EC: 3.6.3.14 CRYSTAL STRUCTURE OF A MYCOBACTERIAL ATP SYNTHASE ROTOR RING IN COMPLEX WITH BEDAQUILINE MYCOBACTERIUM PHLEI HYDROLASE F1FO-ATP SYNTHASE ROTOR MEMBRANE PROTEIN STRUCTURBINDING AND INHIBITION
Ref.: STRUCTURE OF THE MYCOBACTERIAL ATP SYNTHASE FO ROTO IN COMPLEX WITH THE ANTI-TB DRUG BEDAQUILINE STRUCTURE OF THE MYCOBACTERIAL ATP SYNTHASE FO ROTO IN COMPLEX WITH THE ANTI-TB DRUG BEDAQUILINE. SCI.ADV. V. 1 106 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4V1F - BQ1 C32 H31 Br N2 O2 CN(C)CC[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4V1F - BQ1 C32 H31 Br N2 O2 CN(C)CC[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4V1F - BQ1 C32 H31 Br N2 O2 CN(C)CC[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BQ1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BQ1 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4V1F; Ligand: BQ1; 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: 4v1f.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4V1F; Ligand: BQ1; 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: 4v1f.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4V1F; Ligand: BQ1; 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: 4v1f.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4V1F; Ligand: BQ1; 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: 4v1f.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4V1F; Ligand: BQ1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4v1f.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4V1F; Ligand: BQ1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4v1f.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4V1F; Ligand: BQ1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4v1f.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4V1F; Ligand: BQ1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4v1f.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4V1F; Ligand: BQ1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4v1f.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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