Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5QE C:901;
Valid;
none;
submit data
494.649 C27 H34 N4 O3 S C[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 1256 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 1068 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 922 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
Ligand no: 1; Ligand: 5QE; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 5QE 1 1
2 MBX 0.824742 0.958904
3 5QG 0.538462 0.875
4 5QF 0.483051 0.820513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ENQ; Ligand: 5QE; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 5enq.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HP9 CF1 0.01582 0.41878 2.36686
2 1DZK PRZ 0.01762 0.40061 3.18471
3 5JZJ AN2 0.009751 0.40912 3.367
4 3A16 PXO 0.02801 0.40732 4.14201
5 4GYI ADP 0.01921 0.40236 4.14201
6 2Q8C AKG 0.03235 0.40063 4.54545
7 5AWM ANP 0.005094 0.43477 4.73373
8 1Z03 OCH 0.005149 0.44432 5.32544
9 4OCT AKG 0.01507 0.41139 5.85586
10 3PUR 2HG 0.0305 0.40381 5.91716
11 2VFT SOR 0.0218 0.40339 6.50888
12 4WOE ADP 0.03012 0.40605 7.06076
13 2YMZ LAT 0.00545 0.44727 7.10059
14 5JBE MAL 0.03617 0.40575 7.10059
15 5H2U 1N1 0.01224 0.40117 7.11611
16 1IA9 ANP 0.009257 0.40334 7.69231
17 3WV6 GAL BGC 0.003733 0.45608 8.10811
18 3ZJQ NCA 0.01726 0.41589 8.20513
19 1A78 TDG 0.01774 0.42388 8.95522
20 3OYW TDG 0.0218 0.41155 10.4478
21 3GQI ACP 0.0117 0.40205 10.6509
22 1Y2F WAI 0.005789 0.44291 10.7914
23 2D6M LBT 0.005684 0.44389 14.4654
24 5DG2 GAL GLC 0.005194 0.45157 14.8148
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