Receptor
PDB id Resolution Class Description Source Keywords
1JSO 2.4 Å NON-ENZYME: TOXIN_VIRAL STRUCTURE OF AVIAN H5 HAEMAGGLUTININ BOUND TO LSTC RECEPTOR INFLUENZA A VIRUS INFLUENZA RECEPTOR COMPLEX FUSION PROTEIN VIRAL PROTEIN
Ref.: X-RAY STRUCTURES OF H5 AVIAN AND H9 SWINE INFLUENZA HEMAGGLUTININS BOUND TO AVIAN AND HUMAN RECEPTOR AN PROC.NATL.ACAD.SCI.USA V. 98 11181 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:326;
A:327;
A:331;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:328;
B:177;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
SIA A:401;
Valid;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BH1 2.15 Å NON-ENZYME: TOXIN_VIRAL H5 (TYTY) INFLUENZA VIRUS HAEMAGGLUTININ IN COMPLEX WITH AVI RECEPTOR ANALOGUE 3'-SLN INFLUENZA A VIRUS VIRAL PROTEIN N-GLYCOSYLATION VIRUS RECEPTOR BIRD FLU
Ref.: RECEPTOR BINDING BY A FERRET-TRANSMISSIBLE H5 AVIAN INFLUENZA VIRUS NATURE V. 497 392 2013
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 4BH3 Kd = 12 mM SIA GAL NAG n/a n/a
2 4CQW - SIA GAL NAG n/a n/a
3 4BH0 Kd = 17 mM SIA GAL NAG n/a n/a
4 3ZNL - SIA GLA NGS FUC n/a n/a
5 1JSO - SIA C11 H19 N O9 CC(=O)N[C@....
6 3ZP2 - SIA GAL n/a n/a
7 4CQY - SIA GAL NAG n/a n/a
8 4BGX Kd = 1.7 mM SIA GAL n/a n/a
9 4CQR - SIA GAL n/a n/a
10 4BH4 Kd = 32 mM SIA GAL NAG n/a n/a
11 1JSN - SIA GAL NAG n/a n/a
12 4CQX - SIA GAL NAG n/a n/a
13 4BH1 Kd = 1.1 mM SIA GAL NAG n/a n/a
14 4KDO - SIA C11 H19 N O9 CC(=O)N[C@....
15 3ZNM - SIA GLA NAG FUC n/a n/a
16 4KDN - SIA C11 H19 N O9 CC(=O)N[C@....
17 4CQU - SIA GAL n/a n/a
18 5AJM - SIA GAL NAG n/a n/a
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 1RVZ - SIA GAL NAG n/a n/a
2 1RVX - SIA GAL NAG n/a n/a
3 1RV0 - NDG C8 H15 N O6 CC(=O)N[C@....
4 1RVT - SIA GAL n/a n/a
5 4BH3 Kd = 12 mM SIA GAL NAG n/a n/a
6 4CQW - SIA GAL NAG n/a n/a
7 4BH0 Kd = 17 mM SIA GAL NAG n/a n/a
8 3ZNL - SIA GLA NGS FUC n/a n/a
9 1JSO - SIA C11 H19 N O9 CC(=O)N[C@....
10 3ZP2 - SIA GAL n/a n/a
11 4CQY - SIA GAL NAG n/a n/a
12 4BGX Kd = 1.7 mM SIA GAL n/a n/a
13 4CQR - SIA GAL n/a n/a
14 4BH4 Kd = 32 mM SIA GAL NAG n/a n/a
15 1JSN - SIA GAL NAG n/a n/a
16 4CQX - SIA GAL NAG n/a n/a
17 4BH1 Kd = 1.1 mM SIA GAL NAG n/a n/a
18 4KDO - SIA C11 H19 N O9 CC(=O)N[C@....
19 3ZNM - SIA GLA NAG FUC n/a n/a
20 4KDN - SIA C11 H19 N O9 CC(=O)N[C@....
21 4CQU - SIA GAL n/a n/a
22 5AJM - SIA GAL NAG n/a n/a
23 3UBQ - SIA GAL n/a n/a
24 3UBE - NAG SIA GAL n/a n/a
25 3UBJ - SIA GAL n/a n/a
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 1RVZ - SIA GAL NAG n/a n/a
2 1RVX - SIA GAL NAG n/a n/a
3 1RV0 - NDG C8 H15 N O6 CC(=O)N[C@....
4 1RVT - SIA GAL n/a n/a
5 4BH3 Kd = 12 mM SIA GAL NAG n/a n/a
6 4CQW - SIA GAL NAG n/a n/a
7 4BH0 Kd = 17 mM SIA GAL NAG n/a n/a
8 3ZNL - SIA GLA NGS FUC n/a n/a
9 1JSO - SIA C11 H19 N O9 CC(=O)N[C@....
10 3ZP2 - SIA GAL n/a n/a
11 4CQY - SIA GAL NAG n/a n/a
12 4BGX Kd = 1.7 mM SIA GAL n/a n/a
13 4CQR - SIA GAL n/a n/a
14 4BH4 Kd = 32 mM SIA GAL NAG n/a n/a
15 1JSN - SIA GAL NAG n/a n/a
16 4CQX - SIA GAL NAG n/a n/a
17 4BH1 Kd = 1.1 mM SIA GAL NAG n/a n/a
18 4KDO - SIA C11 H19 N O9 CC(=O)N[C@....
19 3ZNM - SIA GLA NAG FUC n/a n/a
20 4KDN - SIA C11 H19 N O9 CC(=O)N[C@....
21 4CQU - SIA GAL n/a n/a
22 5AJM - SIA GAL NAG n/a n/a
23 4D00 - SIA GAL NAG n/a n/a
24 5TH1 - SIA GAL NAG n/a n/a
25 4CYZ - SIA GAL NAG n/a n/a
26 5TGU - SIA GAL NAG n/a n/a
27 3UBQ - SIA GAL n/a n/a
28 3UBE - NAG SIA GAL n/a n/a
29 3UBJ - SIA GAL n/a n/a
30 4N62 - SIA GAL NGS n/a n/a
31 4BSH - SIA GAL n/a n/a
32 4BSB - SIA GAL NAG n/a n/a
33 4LN8 - SIA NAG GAL GAL n/a n/a
34 4BSD - SIA GAL NAG n/a n/a
35 4LKK Kd = 0.33 uM SIA GAL n/a n/a
36 5T6S - 75U C22 H25 Br N2 O3 S CCOC(=O)c1....
37 1JSH - SIA GAL n/a n/a
38 1JSI - SIA GAL NAG GAL GLC n/a n/a
39 5XL7 - SIA GAL NAG n/a n/a
40 5XL6 - SIA C11 H19 N O9 CC(=O)N[C@....
41 5XLC - SIA C11 H19 N O9 CC(=O)N[C@....
42 5XL3 - SIA C11 H19 N O9 CC(=O)N[C@....
43 5XL4 - SIA C11 H19 N O9 CC(=O)N[C@....
44 5XLD - SIA GAL NAG n/a n/a
45 5VTY - SIA GAL n/a n/a
46 5VTR - SIA GAL NAG n/a n/a
47 5VTV - SIA GAL n/a n/a
48 5VU4 - SIA GAL n/a n/a
49 4WE5 - NAG NAG BMA n/a n/a
50 5VTW - SIA C11 H19 N O9 CC(=O)N[C@....
51 3EYK - EYK C10 H14 O2 CC(C)(C)c1....
52 4XKF - SIA GAL NAG n/a n/a
53 5BR6 - SIA GAL NAG n/a n/a
54 4XKG - SIA GAL n/a n/a
55 4XKE - SIA GAL NAG n/a n/a
56 5T0E - SIA GAL n/a n/a
57 5T0B - SIA GAL NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 MNA 0.629032 0.895833
7 79J 0.615385 0.934783
8 SIA CMO 0.59375 0.877551
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SLB 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 SLB SIA SIA SIA SIA 0.558442 0.826923
17 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
18 FSI 0.515152 0.895833
19 SFJ 0.5 0.875
20 6KL 0.5 0.807692
21 MN0 0.485714 0.895833
22 EQP 0.470588 0.788462
23 AXP 0.470588 0.788462
24 GAL SIA 0.469136 0.843137
25 SIA GAL 0.463415 0.86
26 SID 0.459459 0.82
27 SIA SIA SIA 0.453488 0.826923
28 MUS 0.449438 0.796296
29 NXD 0.447368 0.792453
30 SIA 2FG 0.447059 0.796296
31 SIA WIA 0.447059 0.767857
32 SLT 0.44086 0.877551
33 KDO 0.435484 0.704545
34 SIA NAG 0.430233 0.781818
35 4U0 0.427083 0.86
36 4U2 0.425532 0.843137
37 BND 0.416667 0.807692
38 SKD 0.414286 0.875
39 SIA SIA GAL 0.410526 0.811321
40 4U1 0.408163 0.826923
41 GLA GLC SIA 0.402062 0.86
42 GAL BGC SIA 0.402062 0.86
43 SIA BGC GAL 0.402062 0.86
44 BGC GAL SIA 0.402062 0.86
45 SIA GAL GLC 0.402062 0.86
46 BGC SIA GAL 0.402062 0.86
47 SIA GAL BGC 0.402062 0.86
48 4AM 0.4 0.833333
49 DAN 0.4 0.911111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BH1; Ligand: SIA GAL NAG; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 4bh1.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.004195 0.45428 3.98773
2 1M13 HYF 0.01413 0.41312 4.21687
3 1K2V DEF 0.007545 0.41164 5.42169
4 2X5F PLP 0.01033 0.40516 5.42169
5 2W68 SIA GAL BGC 0.0194 0.40924 9.74359
6 1VHZ APR 0.01074 0.41626 12.6506
7 4B7P 9UN 0.03363 0.40703 17.4699
8 2BVE PH5 0.01043 0.42565 30.2521
Pocket No.: 2; Query (leader) PDB : 4BH1; Ligand: SIA GAL NAG; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 4bh1.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B0P FMN 0.004896 0.41221 3.37423
2 2CBO TH2 0.01513 0.41395 13.0435
Pocket No.: 3; Query (leader) PDB : 4BH1; Ligand: SIA GAL NAG; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 4bh1.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IF4 BEF 0.02122 0.40919 3.61446
2 5JH2 A2P 0.01715 0.40274 4.21687
3 2BD0 BIO 0.0125 0.43031 6.62651
4 2DHC DCE 0.01234 0.41362 7.83133
5 3FGZ BEF 0.00854 0.43434 10.9375
6 3WSG CIT 0.01401 0.41156 11.9048
7 1DZK PRZ 0.01075 0.40054 12.1019
8 5T96 79J 0.002052 0.45859 15.0602
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