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 1256 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 1068 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 922 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 BDP 1 1
3 GTR 1 1
4 GCU 1 1
5 AD0 0.458333 0.821429
6 GCW 0.45 0.884615
7 GCV 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: 44
This union binding pocket(no: 1) in the query (biounit: 4fms.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LYX PGA 0.01658 0.40384 2.01613
2 1WVG APR 0.03386 0.40283 2.22841
3 2VBA P4T 0.01903 0.41465 2.267
4 5U3F 7TS 0.006761 0.43322 2.71739
5 1YB5 NAP 0.01663 0.42899 2.849
6 1MZC SUC 0.005684 0.41974 2.87958
7 1RPN NDP 0.02785 0.41467 2.98507
8 4CDN FO1 0.04265 0.41794 3.02267
9 4CDN FAD 0.01971 0.41794 3.02267
10 2C91 NAP 0.04079 0.40777 3.25444
11 1T36 U 0.009439 0.42218 3.27456
12 2BP1 NDP 0.03588 0.41083 3.33333
13 1KQB FMN 0.03002 0.40131 3.68664
14 2YAK OSV 0.03717 0.40446 3.85965
15 3QF7 ANP 0.0316 0.40943 4
16 1V5Y 4HC 0.03511 0.40063 4.14747
17 1V5Y FMN 0.03724 0.40063 4.14747
18 4DPL NAP 0.03329 0.40821 4.17827
19 3QDL FMN 0.01793 0.4097 4.28571
20 2WQQ CSF 0.02178 0.40535 4.46735
21 3LXK MI1 0.03274 0.40492 4.58716
22 1YKI NFZ 0.03417 0.41198 4.60829
23 1YKI FMN 0.02977 0.41198 4.60829
24 1RO7 CSF 0.03735 0.40056 5.01931
25 2X61 NGA GAL SIA 0.03456 0.40367 5.03876
26 4CQM NAP 0.04325 0.40207 5.7377
27 1UXG NAD 0.04074 0.41166 5.82524
28 4JEM C5P 0.02513 0.40214 5.88235
29 1K0E TRP 0.006328 0.42481 6.04534
30 3MN9 ATP 0.02058 0.40662 6.14973
31 4J4H NAI 0.03131 0.42477 6.17761
32 4J4H 1J1 0.03131 0.42477 6.17761
33 1ICV FMN 0.01755 0.41185 6.91244
34 1SBR VIB 0.001742 0.44185 7
35 4CBX ATP 0.02544 0.40186 7.08661
36 2I3G NAP 0.0222 0.41885 7.10227
37 3SJH LAR 0.0293 0.41001 7.40741
38 2Q97 ATP 0.04749 0.41529 7.75194
39 1F2U ATP 0.03138 0.40458 8.10811
40 3AB4 LYS 0.008872 0.4196 8.98876
41 4BMO FMN 0.02637 0.40858 10.9244
42 4YSX FAD 0.04378 0.41255 14.3617
43 5M58 SAH 0.01207 0.41853 15.6522
44 4OYA 1VE 0.04194 0.42629 19.6474
Pocket No.: 2; Query (leader) PDB : 4FMS; Ligand: BDP; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 4fms.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q0D ATP 0.04807 0.40046 2.26629
2 5UKL SIX 0.02299 0.41448 2.77078
3 4GID 0GH 0.04195 0.40598 3.35052
4 1KQB BEZ 0.02678 0.40834 3.68664
5 3A06 NDP 0.0409 0.4074 3.7234
6 3A06 FOM 0.04433 0.4074 3.7234
7 1DAK DPU 0.02353 0.42827 4.01786
8 1I0S FMN 0.02654 0.40489 4.14201
9 1I0S NAP 0.03552 0.40489 4.14201
10 1O2D NAP 0.03585 0.41166 4.31267
11 1WD4 AHR 0.01374 0.40323 5.03778
12 1O3Y GTP 0.02713 0.40426 5.42169
13 4I4Z 2NE 0.03507 0.40712 5.81818
14 2PAV ATP 0.03889 0.40776 5.86667
15 5W4W 9WG 0.03814 0.40558 6.0423
16 1W85 TDP 0.02912 0.40353 6.12245
17 3OZ2 FAD 0.04674 0.41181 7.0529
18 2A5F GTP 0.0342 0.40053 20.2073
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