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 199 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 166 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 141 families.
1 3PGU - OLA C18 H34 O2 CCCCCCCCC=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OLA; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 NER 1 1
2 OLA 1 1
3 ELA 1 1
4 PAM 0.939394 1
5 VCA 0.939394 1
6 MYZ 0.852941 0.954545
7 EIC 0.725 0.956522
8 STE 0.71875 0.954545
9 MYR 0.71875 0.954545
10 F23 0.71875 0.954545
11 DAO 0.71875 0.954545
12 11A 0.71875 0.954545
13 TDA 0.71875 0.954545
14 KNA 0.71875 0.954545
15 F15 0.71875 0.954545
16 DKA 0.71875 0.954545
17 DCR 0.71875 0.954545
18 PLM 0.71875 0.954545
19 OCA 0.6875 0.954545
20 ODD 0.675 0.956522
21 RCL 0.625 0.88
22 LNL 0.613636 0.869565
23 SHV 0.606061 0.909091
24 KTC 0.605263 0.84
25 3X1 0.564103 0.863636
26 ODT 0.555556 0.826087
27 T25 0.54717 0.709677
28 AZ1 0.53125 0.615385
29 6NA 0.529412 0.863636
30 10Y 0.529412 0.645161
31 10X 0.529412 0.645161
32 243 0.519231 0.846154
33 OLC 0.519231 0.617647
34 OLB 0.519231 0.617647
35 MVC 0.490566 0.617647
36 ACD 0.488889 0.956522
37 VA 0.478261 0.692308
38 3LA 0.47619 0.769231
39 78N 0.471698 0.617647
40 78M 0.471698 0.617647
41 EOD 0.468085 0.677419
42 MPG 0.45283 0.617647
43 14V 0.444444 0.714286
44 LEA 0.441176 0.772727
45 T24 0.438596 0.769231
46 BRC 0.435897 0.64
47 14U 0.431818 0.678571
48 M12 0.428571 0.833333
49 UNA 0.421053 0.636364
50 8YP 0.421053 0.636364
51 OCD 0.421053 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PGU; Ligand: OLA; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 3pgu.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I6A 5I5 0.01073 0.41393 1.44928
2 4BVA T3 0.03407 0.40832 1.49254
3 5N87 N66 0.02096 0.41535 1.59744
4 4BV6 FAD 0.02441 0.41866 2.10773
5 5EOB 5QQ 0.006457 0.45682 2.19436
6 1Q0S SAH 0.0211 0.4041 2.3166
7 3DNT ATP 0.0104 0.41785 2.34192
8 2XK9 XK9 0.03037 0.407 2.48447
9 2HGZ PBF 0.008566 0.45102 2.61438
10 1OVD FMN 0.03224 0.40767 2.89389
11 2ET1 GLV 0.01252 0.40799 2.98507
12 3IHG FAD 0.01552 0.41867 3.0445
13 5TUK FAD 0.02714 0.40509 3.43137
14 4H6B 10Y 0.006733 0.40925 3.58974
15 4H6B 10X 0.006381 0.4029 3.58974
16 2BSA NAP 0.01876 0.43199 3.63036
17 2BSA FAD 0.01817 0.43199 3.63036
18 5IXG OTP 0.04943 0.40481 4.14201
19 1RP0 AHZ 0.03059 0.4047 4.22535
20 5SWI BMA 0.0206 0.41653 4.44965
21 1MAI I3P 0.004801 0.42466 4.58015
22 1FDQ HXA 0.02326 0.40198 4.58015
23 2F5Z FAD 0.02009 0.42486 4.6875
24 1U0A BGC BGC BGC BGC 0.002904 0.43358 5.14019
25 1MDC PLM 0.01706 0.40568 5.30303
26 5FM0 WAQ 0.01906 0.41527 5.38462
27 1REQ DCA 0.03878 0.40885 5.38642
28 2Q2Y ADP 0.04897 0.42107 5.44959
29 2Q2Y MKR 0.04897 0.42107 5.44959
30 5IXH OTP 0.04926 0.40075 5.59006
31 5SVV FMN 0.007678 0.41928 5.83942
32 3B1Q NOS 0.01123 0.40942 6.44172
33 1ZB6 GST 0.03023 0.4015 6.55738
34 2X4Z X4Z 0.03807 0.40086 6.75676
35 1WUR 8DG 0.00709 0.42444 7.27273
36 1Y0G 8PP 0.0459 0.4041 7.32984
37 4NAE 1GP 0.01378 0.40696 7.55556
38 5HA0 LTD 0.009622 0.42256 7.69231
39 3TAY MN0 0.02872 0.40011 7.97546
40 5UKL SIX 0.007713 0.42879 8.06452
41 3P7N FMN 0.001617 0.4051 8.91473
42 2HZQ STR 0.01234 0.40866 9.1954
43 4GCZ FMN 0.004484 0.42871 9.83607
44 4L3L 5FI 0.008968 0.42824 10.1974
45 4WUJ FMN 0.00977 0.41236 10.2041
46 3HY3 10F 0.02136 0.40237 11.8227
47 5OO5 UUA 0.01175 0.4046 12.0968
48 4X6F 3XU 0.03985 0.40473 12.381
49 1WUB OTP 0.003855 0.4607 12.9213
50 5U98 1KX 0.02066 0.43324 13.1313
51 5L2J 70E 0.005845 0.4677 13.2653
52 5L2J 6UL 0.00553 0.4677 13.2653
53 1N5S ADL 0.001818 0.41544 16.0714
54 4C2V YJA 0.01793 0.41303 18.1818
55 4BVM VCA 0.01823 0.40425 21.0526
Feedback