Receptor
PDB id Resolution Class Description Source Keywords
4AFK 1.9 Å NON-ENZYME: OTHER IN MESO STRUCTURE OF ALGINATE TRANSPORTER, ALGE, FROM PSEUDOMONAS AERUGINOSA, PAO1 PSEUDOMONAS AERUGINOSA MEMBRANE PROTEIN OUTER MEMBRANE LIPIDIC CUBIC PHASE BETA
Ref.: A CONFORMATIONAL LANDSCAPE FOR ALGINATE SECRETION A THE OUTER MEMBRANE OF PSEUDOMONAS AERUGINOSA. ACTA CRYSTALLOGR.,SECT.D V. 70 2054 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LDA A:1498;
A:1501;
A:1500;
A:1499;
A:1503;
A:1496;
A:1492;
A:1494;
A:1495;
A:1497;
A:1505;
A:1493;
A:1502;
A:1504;
A:1506;
Invalid;
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;
none;
submit data
229.402 C14 H31 N O CCCCC...
PE5 A:1517;
A:1516;
Invalid;
Invalid;
none;
none;
submit data
398.489 C18 H38 O9 CCOCC...
CA A:1509;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
NA A:1507;
A:1508;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
78N A:1514;
A:1513;
A:1511;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
314.46 C18 H34 O4 CCCCC...
78M A:1510;
A:1512;
A:1515;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
314.46 C18 H34 O4 CCCCC...
FLC A:1491;
Valid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AFK 1.9 Å NON-ENZYME: OTHER IN MESO STRUCTURE OF ALGINATE TRANSPORTER, ALGE, FROM PSEUDOMONAS AERUGINOSA, PAO1 PSEUDOMONAS AERUGINOSA MEMBRANE PROTEIN OUTER MEMBRANE LIPIDIC CUBIC PHASE BETA
Ref.: A CONFORMATIONAL LANDSCAPE FOR ALGINATE SECRETION A THE OUTER MEMBRANE OF PSEUDOMONAS AERUGINOSA. ACTA CRYSTALLOGR.,SECT.D V. 70 2054 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4AFK - FLC C6 H5 O7 C(C(=O)[O-....
2 5D5D - 78M C18 H34 O4 CCCCCCC/C=....
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 4AFK - FLC C6 H5 O7 C(C(=O)[O-....
2 5D5D - 78M C18 H34 O4 CCCCCCC/C=....
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 4AFK - FLC C6 H5 O7 C(C(=O)[O-....
2 5D5D - 78M C18 H34 O4 CCCCCCC/C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
2 FE CIT 0.95 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AFK; Ligand: FLC; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 4afk.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JQI FAD 0.01872 0.43596 0.773196
2 3NYQ AMP 0.03074 0.40956 1.31004
3 5FA6 FAD 0.02828 0.41548 1.52838
4 5FA6 FMN 0.02777 0.41548 1.52838
5 5FA6 NAP 0.02878 0.41548 1.52838
6 1V9N NDP 0.03648 0.41381 1.66667
7 1ME8 RVP 0.003972 0.48023 1.74672
8 4D04 NAP 0.01641 0.45658 1.74672
9 4D04 FAD 0.01641 0.45658 1.74672
10 3SIX GDP 0.03772 0.40356 1.81818
11 4C12 UML 0.03142 0.42585 1.96507
12 5IWQ PLP 0.01197 0.41109 2.07373
13 5MW4 5JU 0.02634 0.42849 2.09581
14 2X9L BOG 0.01599 0.40755 2.5641
15 2QTZ NAP 0.008229 0.42589 2.62009
16 1ULV ACR 0.0305 0.41331 2.62009
17 3ZM6 2GN 0.03105 0.40056 2.62009
18 5AHO TLA 0.001017 0.43322 2.67857
19 4JB0 FER 0.02545 0.40421 2.7027
20 4JB0 ENO 0.02749 0.40421 2.7027
21 3ZY6 GFB 0.02906 0.41531 2.76243
22 4C0R GDS 0.009995 0.42142 2.82258
23 3IT1 TLA 0.002895 0.42656 2.92398
24 2I0D MUT 0.04062 0.42082 3.0303
25 2VUT NAD 0.02885 0.4202 3.125
26 1BUC FAD 0.02988 0.41112 3.13316
27 5TDF ADP 0.03182 0.40399 3.24826
28 5N58 93W 0.03227 0.40503 3.38346
29 1CSI OAA 0.02421 0.41769 3.67816
30 3EF0 ALF 0.01381 0.40999 3.76344
31 1KYZ SAH 0.01879 0.428 4.10959
32 1KYZ FER 0.02951 0.428 4.10959
33 2GU8 796 0.04906 0.40892 4.1543
34 1NBU PH2 0.0182 0.41062 4.20168
35 5KXQ GDP 0.008816 0.41529 4.51977
36 1QFY FAD 0.02547 0.41188 4.54545
37 1QFY NAP 0.02547 0.41188 4.54545
38 4KQW NAP 0.0175 0.43979 4.57143
39 1KRH FAD 0.03367 0.40007 4.73373
40 3HJ1 UTP 0.005085 0.44949 4.90956
41 3HIY UTP 0.006878 0.43556 4.94792
42 3Q9T FAY 0.02983 0.41044 5.45852
43 4UCI SAM 0.03327 0.41118 6.0241
44 3NWQ 2NC 0.04554 0.40974 6.06061
45 3RIY NAD 0.031 0.40736 6.22711
46 3F8K COA 0.03119 0.40132 6.875
47 1K0D GSH 0.006027 0.44126 7.30769
48 1OJ4 ANP 0.01649 0.40252 7.42049
49 5KY9 GDP 0.009702 0.41569 7.5
50 3WXM GTP 0.04096 0.40068 7.97872
51 4NMC FAD 0.01717 0.43479 8.73362
52 1U7Z PMT 0.0397 0.40468 9.73451
53 1Z4O GL1 0.01946 0.41257 10.4072
54 1YC5 NCA 0.01759 0.41877 13.8211
55 4BUZ NAD 0.022 0.41365 13.8211
56 4ZSI GLP 0.0217 0.41187 22.807
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