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Receptor
PDB id Resolution Class Description Source Keywords
4FMS 2.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA OCCK2 (OPDF) IN WITH GLUCURONATE PSEUDOMONAS AERUGINOSA BETA-BARREL OUTER MEMBRANE TRANSPORTER (PORIN) GLUCURONATEMEMBRANE TRANSPORT PROTEIN
Ref.: TOWARD UNDERSTANDING THE OUTER MEMBRANE UPTAKE OF S MOLECULES BY PSEUDOMONAS AERUGINOSA. J.BIOL.CHEM. V. 288 12042 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:402;
A:403;
B:403;
A:402;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
PGV A:409;
B:408;
A:407;
A:408;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
749.007 C40 H77 O10 P CCCCC...
BDP B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
194.139 C6 H10 O7 [C@@H...
C8E B:405;
A:404;
B:406;
A:405;
A:406;
B:407;
B:404;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
306.438 C16 H34 O5 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FMS 2.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA OCCK2 (OPDF) IN WITH GLUCURONATE PSEUDOMONAS AERUGINOSA BETA-BARREL OUTER MEMBRANE TRANSPORTER (PORIN) GLUCURONATEMEMBRANE TRANSPORT PROTEIN
Ref.: TOWARD UNDERSTANDING THE OUTER MEMBRANE UPTAKE OF S MOLECULES BY PSEUDOMONAS AERUGINOSA. J.BIOL.CHEM. V. 288 12042 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4FMS - BDP C6 H10 O7 [C@@H]1([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4FMS - BDP C6 H10 O7 [C@@H]1([C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4FMS - BDP C6 H10 O7 [C@@H]1([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BDP; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ADA 1 1
2 GCU 1 1
3 BDP 1 1
4 GTR 1 1
5 AD0 0.458333 0.821429
6 GCV 0.45 0.884615
7 GCW 0.45 0.884615
8 TGU 0.423077 0.821429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FMS; Ligand: BDP; Similar sites found with APoc: 76
This union binding pocket(no: 1) in the query (biounit: 4fms.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1LYX PGA 2.01613
2 4N70 2HX 2.13415
3 1WVG APR 2.22841
4 2VBA P4T 2.267
5 5LQ8 GB 2.48227
6 6H3O FAD 2.51889
7 5U3F 7TS 2.71739
8 1YB5 NAP 2.849
9 1MZC SUC 2.87958
10 1RPN NDP 2.98507
11 4CDN FO1 3.02267
12 4CDN FAD 3.02267
13 5J62 FMN 3.0303
14 6CI9 NAP 3.0888
15 4WHZ 3NL 3.11688
16 2C91 NAP 3.25444
17 1T36 U 3.27456
18 1T36 ADP 3.27456
19 5L01 6Z4 3.27456
20 2GZ3 NAP 3.27869
21 2BNE U5P 3.3195
22 5BVE 4VG 3.3241
23 2BP1 NDP 3.33333
24 4CNE SAH 3.37079
25 4L1F FAD 3.39426
26 5OOH 9ZZ 3.39806
27 5OOH NAP 3.39806
28 5XVG 8FX 3.41297
29 1KQB BEZ 3.68664
30 1KQB FMN 3.68664
31 3A06 NDP 3.7234
32 2YAK OSV 3.85965
33 3QF7 ANP 4
34 3KLL MAL 4.03023
35 2QXL ATP 4.03023
36 1V5Y 4HC 4.14747
37 1V5Y FMN 4.14747
38 4DPL NAP 4.17827
39 5J6D 6H5 4.23453
40 2WME NAP 4.28212
41 3QDL FMN 4.28571
42 1VHD NAP 4.31267
43 2WQQ CSF 4.46735
44 3LXK MI1 4.58716
45 1YKI NFZ 4.60829
46 1YKI FMN 4.60829
47 1RO7 CSF 5.01931
48 2X61 NGA GAL SIA 5.03876
49 4UXU MLK 5.04587
50 1JQI FAD 5.6701
51 4CQM NAP 5.7377
52 1UXG FUM 5.82524
53 1UXG NAD 5.82524
54 4JEM C5P 5.88235
55 2IMG MLT 5.96026
56 1K0E TRP 6.04534
57 3MN9 ATP 6.14973
58 4J4H NAI 6.17761
59 4J4H 1J1 6.17761
60 1ICV FMN 6.91244
61 1SBR VIB 7
62 4CBU ATP 7.08661
63 4CBX ATP 7.08661
64 2I3G NAP 7.10227
65 3SJH LAR 7.40741
66 1F2U ATP 8.10811
67 4OOE NDP 8.56423
68 4OOE FOM 8.56423
69 3AB4 LYS 8.98876
70 4BMO FMN 10.9244
71 5EIN NAP 11.1111
72 4YSX FAD 14.3617
73 1V3S ATP 14.6552
74 1P4A PCP 14.7368
75 5M58 SAH 15.6522
76 4OYA 1VE 19.6474
Pocket No.: 2; Query (leader) PDB : 4FMS; Ligand: BDP; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 4fms.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5ULP KB1 1.86567
2 2GVJ DGB 2.01511
3 2Q0D ATP 2.26629
4 2QV7 ADP 2.37389
5 5UKL SIX 2.77078
6 6A1G 9OL 2.77778
7 4GID 0GH 3.35052
8 3A06 FOM 3.7234
9 1DAK ADP 4.01786
10 1DAK DPU 4.01786
11 1FUR MLT 4.03023
12 1I0S NAP 4.14201
13 1I0S FMN 4.14201
14 6C8T EQJ 4.25532
15 5KGS 6SR 4.28212
16 1O2D NAP 4.31267
17 3RWP ABQ 4.53401
18 1WD4 AHR 5.03778
19 1O3Y GTP 5.42169
20 4I4Z 2NE 5.81818
21 1W85 TDP 6.12245
22 5Y9D FAD 6.54912
23 3OZ2 FAD 7.0529
24 5M45 AMP 7.80856
25 2I7N ACO 11.1111
26 6AMI TRP 11.6162
27 2A5F GTP 20.2073
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