Receptor
PDB id Resolution Class Description Source Keywords
3PGU 1.7 Å NON-ENZYME: TRANSPORT PHE3GLU MUTANT OF ECFADL ESCHERICHIA COLI K-12 OUTER MEMBRANE BETA BARREL LIPID TRANSPORT OUTER MEMBRANE
Ref.: FROM THE COVER: LIGAND-GATED DIFFUSION ACROSS THE B OUTER MEMBRANE. PROC.NATL.ACAD.SCI.USA V. 108 10121 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PE A:436;
A:437;
A:438;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
414.488 C18 H38 O10 C(COC...
C8E A:428;
A:429;
A:430;
A:431;
A:432;
A:433;
A:434;
A:435;
A:439;
A:443;
A:444;
A:446;
A:447;
A:449;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
306.438 C16 H34 O5 CCCCC...
NA A:442;
A:445;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
NI A:440;
A:441;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
OLA A:448;
Valid;
none;
submit data
282.461 C18 H34 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PGU 1.7 Å NON-ENZYME: TRANSPORT PHE3GLU MUTANT OF ECFADL ESCHERICHIA COLI K-12 OUTER MEMBRANE BETA BARREL LIPID TRANSPORT OUTER MEMBRANE
Ref.: FROM THE COVER: LIGAND-GATED DIFFUSION ACROSS THE B OUTER MEMBRANE. PROC.NATL.ACAD.SCI.USA V. 108 10121 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3PGU - OLA C18 H34 O2 CCCCCCCCC=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 3PGU - OLA C18 H34 O2 CCCCCCCCC=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 3PGU - OLA C18 H34 O2 CCCCCCCCC=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OLA; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 OLA 1 1
2 NER 1 1
3 ELA 1 1
4 VCA 0.939394 1
5 PAM 0.939394 1
6 MYZ 0.852941 0.954545
7 EIC 0.725 0.956522
8 DCR 0.71875 0.954545
9 F15 0.71875 0.954545
10 EW8 0.71875 0.954545
11 X90 0.71875 0.954545
12 TDA 0.71875 0.954545
13 DKA 0.71875 0.954545
14 STE 0.71875 0.954545
15 MYR 0.71875 0.954545
16 11A 0.71875 0.954545
17 DAO 0.71875 0.954545
18 KNA 0.71875 0.954545
19 PLM 0.71875 0.954545
20 F23 0.71875 0.954545
21 OCA 0.6875 0.954545
22 ODD 0.675 0.956522
23 RCL 0.625 0.88
24 LNL 0.613636 0.869565
25 SHV 0.606061 0.909091
26 KTC 0.605263 0.84
27 3X1 0.564103 0.863636
28 ODT 0.555556 0.826087
29 T25 0.54717 0.709677
30 AZ1 0.53125 0.615385
31 10X 0.529412 0.645161
32 10Y 0.529412 0.645161
33 6NA 0.529412 0.863636
34 OLB 0.519231 0.617647
35 OLC 0.519231 0.617647
36 243 0.519231 0.846154
37 MVC 0.490566 0.617647
38 ACD 0.488889 0.956522
39 VA 0.478261 0.692308
40 3LA 0.47619 0.769231
41 78M 0.471698 0.617647
42 78N 0.471698 0.617647
43 EOD 0.468085 0.677419
44 MPG 0.45283 0.617647
45 14V 0.444444 0.714286
46 LEA 0.441176 0.772727
47 T24 0.438596 0.769231
48 BRC 0.435897 0.64
49 14U 0.431818 0.678571
50 M12 0.428571 0.833333
51 UNA 0.421053 0.636364
52 OCD 0.421053 0.636364
53 8YP 0.421053 0.636364
54 D0G 0.4 0.913043
55 BNV 0.4 0.913043
56 BMJ 0.4 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PGU; Ligand: OLA; 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: 3pgu.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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