Receptor
PDB id Resolution Class Description Source Keywords
5ENP 1.9 Å NON-ENZYME: OTHER MBX2931 BOUND STRUCTURE OF BACTERIAL EFFLUX PUMP. ESCHERICHIA COLI (STRAIN K12), ESCHERIK-12 EFFLUX PUMP TRANSPORT PROTEIN
Ref.: MOLECULAR BASIS FOR INHIBITION OF ACRB MULTIDRUG EF BY NOVEL AND POWERFUL PYRANOPYRIDINE DERIVATIVES. PROC.NATL.ACAD.SCI.USA V. 113 3509 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5QF C:901;
 Valid;
 none;
 submit data
526.691 C28 H38 N4 O4 S CC1(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ENQ 1.8 Å NON-ENZYME: OTHER MBX3132 BOUND STRUCTURE OF BACTERIAL EFFLUX PUMP. ESCHERICHIA COLI K-12 EFFLUX PUMP TRANSPORT PROTEIN
Ref.: MOLECULAR BASIS FOR INHIBITION OF ACRB MULTIDRUG EF BY NOVEL AND POWERFUL PYRANOPYRIDINE DERIVATIVES. PROC.NATL.ACAD.SCI.USA V. 113 3509 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5ENQ - 5QE C27 H34 N4 O3 S C[C@@H]1CN....
2 5ENT - MIY C23 H27 N3 O7 CN(C)c1ccc....
3 5ENR - MBX C28 H34 N4 O3 S C[C@H]1CN(....
4 5ENO - 5QG C23 H27 N3 O2 S CC1(Cc2c(c....
5 5ENP - 5QF C28 H38 N4 O4 S CC1(Cc2c(c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5ENQ - 5QE C27 H34 N4 O3 S C[C@@H]1CN....
2 5ENT - MIY C23 H27 N3 O7 CN(C)c1ccc....
3 5ENR - MBX C28 H34 N4 O3 S C[C@H]1CN(....
4 5ENO - 5QG C23 H27 N3 O2 S CC1(Cc2c(c....
5 5ENP - 5QF C28 H38 N4 O4 S CC1(Cc2c(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5ENQ - 5QE C27 H34 N4 O3 S C[C@@H]1CN....
2 5ENT - MIY C23 H27 N3 O7 CN(C)c1ccc....
3 5ENR - MBX C28 H34 N4 O3 S C[C@H]1CN(....
4 5ENO - 5QG C23 H27 N3 O2 S CC1(Cc2c(c....
5 5ENP - 5QF C28 H38 N4 O4 S CC1(Cc2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5QF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 5QF 1 1
2 5QG 0.552381 0.902778
3 5QE 0.483051 0.820513
4 MBX 0.463415 0.790123
Similar Ligands (3D)
Ligand no: 1; Ligand: 5QF; 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 : 5ENQ; Ligand: 5QE; 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: 5enq.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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