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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 1443 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 1205 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 1039 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 with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 5enq.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2P7Q GG6 2.25564
2 3HP9 CF1 2.36686
3 2AGC DAO 2.46914
4 1DZK PRZ 3.18471
5 5JZJ AN2 3.367
6 4H6B 10X 3.5503
7 5W1E PHB 4.14201
8 3A16 PXO 4.14201
9 4GYI ADP 4.14201
10 2P5B OGA 4.54545
11 5AWM ANP 4.73373
12 6GR0 F8W 4.73373
13 1Q79 3AT 4.73373
14 1V6A TRE 4.81928
15 1ONI BEZ 5.07246
16 5X7Q GLC GLC GLC GLC GLC 5.25452
17 1Z03 OCH 5.32544
18 5GLT BGC GAL NAG GAL 5.32544
19 6FOF LAT 5.61225
20 5N0L ILE 5.66038
21 4OCT AKG 5.85586
22 5JSP DQY 5.91716
23 3PUR 2HG 5.91716
24 5OUH L0B 5.91716
25 5NFB 8VT 6.25
26 1VRP ADP 6.29921
27 4RFM 3P6 6.39098
28 2VFT SOR 6.50888
29 2RIO ADP 6.56814
30 1SLT NDG GAL 6.71642
31 5NXX 3Q7 6.71642
32 5H9P TD2 6.96203
33 4WOE ADP 7.06076
34 1ZZ7 S0H 7.07071
35 2YMZ LAT 7.10059
36 5JBE MAL 7.10059
37 4CSD MFU 7.10059
38 5H2U 1N1 7.11611
39 1IA9 ANP 7.69231
40 4CYI ATP 7.76256
41 3WV6 GAL BGC 8.10811
42 3ZJQ NCA 8.20513
43 1A78 TDG 8.95522
44 4Y24 TD2 9.09091
45 5Y02 HBX 9.34579
46 3WUD GLC GAL 9.55882
47 5LXB 7A9 10.0592
48 3OYW TDG 10.4478
49 3GQI ACP 10.6509
50 1Y2F WAI 10.7914
51 1Y7I SAL 11.2426
52 1ULE GLA GAL NAG 12
53 5U97 PIT 12.426
54 1KJ1 MAN 12.844
55 3WUC GLC GAL 13.1387
56 3M3E GAL A2G NPO 13.6646
57 3HRD NIO 14.2012
58 2QL9 CIT 14.433
59 2D6M LBT 14.4654
60 5DG2 GAL GLC 14.8148
61 5HJO XD3 15.6627
62 5Y4R C2E 15.8621
63 1DTL BEP 16.1491
64 1XF1 CIT 16.568
65 3NV3 GAL NAG MAN 17.3913
66 3ZXE PGZ 18.797
67 1C1L GAL BGC 21.1679
68 1IS3 LAT 21.4815
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