Receptor
PDB id Resolution Class Description Source Keywords
5IUY 2.29 Å NON-ENZYME: OTHER STRUCTURAL INSIGHTS OF THE OUTER-MEMBRANE CHANNEL OPRN PSEUDOMONAS AERUGINOSA PAO1 EFFLUX PUMPS OMF MEMBRANE PROTEIN ANTIBIOTICS RESISTANCETRANSPORT PROTEIN
Ref.: XENON FOR TUNNELLING ANALYSIS OF THE EFFLUX PUMP CO OPRN. PLOS ONE V. 12 84045 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLM A:501;
A:502;
C:502;
C:501;
B:501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
256.424 C16 H32 O2 CCCCC...
BOG C:503;
B:503;
A:504;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
CL A:503;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NA B:502;
Part of Protein;
none;
submit data
22.99 Na [Na+]
FMT B:504;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IUY 2.29 Å NON-ENZYME: OTHER STRUCTURAL INSIGHTS OF THE OUTER-MEMBRANE CHANNEL OPRN PSEUDOMONAS AERUGINOSA PAO1 EFFLUX PUMPS OMF MEMBRANE PROTEIN ANTIBIOTICS RESISTANCETRANSPORT PROTEIN
Ref.: XENON FOR TUNNELLING ANALYSIS OF THE EFFLUX PUMP CO OPRN. PLOS ONE V. 12 84045 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5NSW - BOG C14 H28 O6 CCCCCCCCO[....
2 5IUY - BOG C14 H28 O6 CCCCCCCCO[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5NSW - BOG C14 H28 O6 CCCCCCCCO[....
2 5IUY - BOG C14 H28 O6 CCCCCCCCO[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5NSW - BOG C14 H28 O6 CCCCCCCCO[....
2 5IUY - BOG C14 H28 O6 CCCCCCCCO[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BOG; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 BOG 1 1
2 HSJ 1 1
3 BNG 1 1
4 KGM 0.976744 1
5 B7G 0.976744 1
6 GLC HEX 0.909091 0.975
7 HEX GLC 0.909091 0.975
8 JZR 0.909091 0.975
9 BHG 0.909091 0.975
10 AFO 0.886364 0.904762
11 DEG 0.76087 0.9
12 LMT 0.719298 0.952381
13 UMQ 0.719298 0.952381
14 LMU 0.719298 0.952381
15 DMU 0.719298 0.952381
16 DR4 0.637931 0.904762
17 XNS 0.637931 0.904762
18 FK9 0.607143 0.904762
19 GLA GAL GLC NBU 0.548387 0.880952
20 BHE 0.545455 0.930233
21 BGB 0.542857 0.930233
22 BGL 0.526316 1
23 EBG 0.509091 0.785714
24 EBQ 0.509091 0.785714
25 6UZ 0.507463 0.795455
26 OPM MAN MAN 0.507246 0.928571
27 BHG FUC 0.492537 0.930233
28 FUC BHG 0.492537 0.930233
29 4YA 0.492537 0.930233
30 AOG FUC 0.485714 0.78
31 FEE 0.480519 0.754717
32 GLA GAL BGC 5VQ 0.47619 0.833333
33 GM3 0.473684 0.769231
34 MA4 0.465753 0.833333
35 AGH 0.461538 0.754717
36 PBS 0.461538 0.754717
37 0SH 0.461538 0.754717
38 DA8 0.458333 0.930233
39 10M 0.457143 0.888889
40 RGG 0.454545 0.731707
41 CM5 0.452055 0.833333
42 SOG 0.45 0.883721
43 MAN MMA 0.440678 0.744186
44 MMA 0.44 0.756098
45 AMG 0.44 0.756098
46 MBG 0.44 0.756098
47 GYP 0.44 0.756098
48 AIG FUC 0.43662 0.78
49 MAL EDO 0.435484 0.744186
50 03F 0.433735 0.740741
51 HTG 0.433333 0.883721
52 AD7 0.432432 0.769231
53 BGA 0.428571 0.727273
54 GAL SPH NER 0.428571 0.754717
55 BGC GLA 0.423729 0.738095
56 GLA BGC 0.423729 0.738095
57 MAN BMA 0.423729 0.738095
58 GAL GAL 0.423729 0.738095
59 LAK 0.423729 0.738095
60 MLB 0.423729 0.738095
61 BMA GLA 0.423729 0.738095
62 GLA BMA 0.423729 0.738095
63 GLA GLC 0.423729 0.738095
64 1O2 0.421687 0.909091
65 MK0 0.421053 0.784314
66 TRE 0.42 0.738095
67 GLA EGA 0.419355 0.785714
68 3TF 0.416667 0.909091
69 DGD 0.416667 0.888889
70 JLS 0.413793 0.740741
71 DLG FUC 0.410959 0.930233
72 GLC GLC GLC GLC BGC 0.409836 0.738095
73 GLC GLC GLC GLC GLC BGC 0.409836 0.738095
74 SER MAN 0.409836 0.625
75 MAN MAN MAN 0.409836 0.738095
76 GLC GLC GLC 0.409836 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IUY; Ligand: BOG; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 5iuy.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HHP FLC 0.02254 0.40226 1.54525
2 1YFS ALA 0.03049 0.40473 2.86976
3 3SAO DBH 0.01266 0.4161 3.125
4 3CBC DBS 0.01444 0.41932 5.55556
5 5OCA 9QZ 0.002522 0.46937 7.14286
6 1QKQ MAN 0.002925 0.41574 10.5634
Pocket No.: 2; Query (leader) PDB : 5IUY; Ligand: BOG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5iuy.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5IUY; Ligand: BOG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5iuy.bio1) has 2 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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