Receptor
PDB id Resolution Class Description Source Keywords
5ENT 2.5 Å NON-ENZYME: OTHER MINOCYCLINE 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG C:902;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
MIY C:901;
 Valid;
 none;
 submit data
457.476 C23 H27 N3 O7 CN(C)...
View in 3D viewer
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: MIY; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MIY 1 1
2 I7T 0.72093 0.918033
3 ATC 0.56 0.876923
4 CTC 0.50505 0.903226
5 TAC 0.5 0.965517
6 ITC 0.40367 0.760563
Similar Ligands (3D)
Ligand no: 1; Ligand: MIY; Similar ligands found: 2
No: Ligand Similarity coefficient
1 TDC 0.9107
2 DXT 0.9092
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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