Receptor
PDB id Resolution Class Description Source Keywords
5D5D 2.4 Å NON-ENZYME: OTHER IN MESO IN SITU SERIAL X-RAY CRYSTALLOGRAPHY STRUCTURE OF AL K PSEUDOMONAS AERUGINOSA (STRAIN ATCC 15PAO1 / 1C / PRS 101 / LMG 12228) BETA-BARREL MEMBRANE PROTEINS ALGE ALGINATE EXPORT PROTEINTRANSPORT PROTEIN
Ref.: IN MESO IN SITU SERIAL X-RAY CRYSTALLOGRAPHY OF SOL MEMBRANE PROTEINS AT CRYOGENIC TEMPERATURES. ACTA CRYSTALLOGR D STRUCT V. 72 93 2016 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:501;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
LDA A:508;
A:504;
A:509;
A:506;
A:507;
A:510;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
229.402 C14 H31 N O CCCCC...
CA A:503;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
PE5 A:511;
A:512;
A:513;
A:514;
A:515;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
398.489 C18 H38 O9 CCOCC...
MES A:519;
A:518;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
78M A:517;
A:516;
Valid;
Valid;
none;
none;
submit data
314.46 C18 H34 O4 CCCCC...
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 PSEUDO AERUGINOSA, PAO1 PSEUDOMONAS AERUGINOSA MEMBRANE PROTEIN OUTER MEMBRANE LIPIDIC CUBIC PHASE BETA
Ref.: A CONFORMATIONAL LANDSCAPE FOR ALGINATE SECRETION A 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 1610 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 1331 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 1144 families.
1 4AFK - FLC C6 H5 O7 C(C(=O)[O-....
2 5D5D - 78M C18 H34 O4 CCCCCCC/C=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 78M; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 78M 1 1
2 78N 1 1
3 OLC 0.9375 1
4 OLB 0.9375 1
5 1WV 0.93617 1
6 MVC 0.897959 1
7 GYM 0.75 0.969697
8 EKG 0.75 0.969697
9 1QW 0.75 0.969697
10 NKP 0.639344 0.688889
11 1AG 0.631579 1
12 D3D 0.561644 0.733333
13 PGW 0.561644 0.733333
14 DR9 0.554054 0.733333
15 PGV 0.554054 0.733333
16 P6L 0.546667 0.733333
17 S12 0.541667 0.627451
18 OZ2 0.539474 0.733333
19 PGM 0.53125 0.727273
20 P3A 0.525641 0.733333
21 D21 0.521739 0.652174
22 NKN 0.491803 0.666667
23 NKO 0.491803 0.666667
24 DGA 0.483333 0.828571
25 FAW 0.483333 0.828571
26 L2C 0.483333 0.828571
27 1EM 0.483333 0.828571
28 DDR 0.483333 0.828571
29 ELA 0.471698 0.617647
30 NER 0.471698 0.617647
31 OLA 0.471698 0.617647
32 MPG 0.467742 0.941176
33 L9Q 0.467532 0.603774
34 6OU 0.467532 0.603774
35 LOP 0.467532 0.603774
36 RXY 0.461538 0.603774
37 ZPE 0.455696 0.603774
38 BQ9 0.452055 0.857143
39 VCA 0.444444 0.617647
40 PAM 0.444444 0.617647
41 TGL 0.440678 0.722222
42 1O2 0.440476 0.711111
43 B7N 0.439024 0.607843
44 PG8 0.438356 0.711111
45 PGT 0.438356 0.711111
46 LHG 0.438356 0.711111
47 3TF 0.435294 0.711111
48 LBR 0.432836 0.805556
49 PVC 0.430769 0.815789
50 3WM 0.41791 0.885714
51 2WM 0.41791 0.885714
52 2WA 0.41791 0.885714
53 RCL 0.415385 0.705882
54 AGA 0.407895 0.711111
55 GP7 0.406977 0.603774
56 2JT 0.403509 0.882353
57 G2A 0.403509 0.882353
58 1L2 0.402174 0.711111
Similar Ligands (3D)
Ligand no: 1; Ligand: 78M; Similar ligands found: 1
No: Ligand Similarity coefficient
1 STE 0.8680
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AFK; Ligand: FLC; 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: 4afk.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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