Receptor
PDB id Resolution Class Description Source Keywords
3ZNL 2.5 Å NON-ENZYME: TOXIN_VIRAL H5 HAEMAGGLUTININ IN COMPLEX WITH 6-O-SULFO-SIALYL-LEWIS X (SULFATED LEWIS X) INFLUENZA A VIRUS VIRAL PROTEIN SIALIC ACID GLYCOPROTEIN VIRUS RECEPTOR SUSIALOSIDE FUCOSYLATED SIALOSIDE SULFATION FUCOSYLATION FLU SIALYLLACTOSAMINE
Ref.: RECOGNITION OF SULPHATED AND FUCOSYLATED RECEPTOR SIALOSIDES BY A/VIETNAM/1194/2004 (H5N1) INFLUENZA VIRUS RES. V. 178 12 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG F:1154;
E:1165;
B:1154;
A:1165;
E:1023;
A:1023;
C:1023;
C:1165;
D:1154;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SIA GLA NGS FUC A:1322;
E:1322;
C:1322;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
898.795 n/a [S+2]...
EPE D:1164;
B:1164;
F:1164;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
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 GLA NGS FUC; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GLA NGS FUC 1 1
2 SIA GAL NAG FUC 0.840708 0.8125
3 SIA GLA NAG FUC 0.840708 0.8125
4 NAG FUC SIA GAL 0.840708 0.8125
5 NDG FUC SIA GAL 0.840708 0.8125
6 SIA GAL NDG FUC 0.840708 0.8125
7 FUC NDG GAL SIA 0.840708 0.8125
8 SIA GAL NGS 0.745763 1
9 SIA GAL MAG FUC 0.733333 0.784615
10 SIA GAL A2G 0.681035 0.8125
11 NGA GAL SIA 0.681035 0.8125
12 SIA GAL NAG SIA 0.653226 0.8
13 SIA GAL GLC 0.633333 0.78125
14 GAL BGC SIA 0.633333 0.78125
15 SIA GAL NAG 0.633333 0.8125
16 NAG SIA GAL 0.633333 0.8125
17 BGC GAL SIA 0.633333 0.78125
18 SIA GAL BGC 0.633333 0.78125
19 GLA GLC SIA 0.633333 0.78125
20 SIA BGC GAL 0.633333 0.78125
21 BGC SIA GAL 0.633333 0.78125
22 GAL NGA GAL SIA 0.606299 0.8125
23 SIA GAL NGA GAL 0.606299 0.8125
24 GAL SIA NGA GAL SIA 0.606299 0.8125
25 NAG GAL NGC 0.598425 0.784615
26 SIA SIA GLA BGC 0.590909 0.8
27 BGC SIA SIA GAL 0.590909 0.8
28 SIA GAL NDG SIA 0.589147 0.776119
29 GAL BGC GAL SIA NGA SIA 0.577778 0.8125
30 BGC GAL SIA SIA GAL NGA 0.577778 0.8125
31 SIA SIA GAL NGA GAL SIA 0.572464 0.8
32 SIA SIA GAL NGA GAL 0.568345 0.8
33 SIA 2FG NAG 0.566929 0.764706
34 SIA GAL 0.565217 0.78125
35 MN0 GAL GLC 0.559055 0.753846
36 GAL SIA NGA GAL 0.545455 0.8125
37 GAL NGA GAL BGC SIA 0.539568 0.8125
38 GAL NGA SIA GAL BGC 0.539568 0.8125
39 BGC GAL SIA NGA GAL 0.539568 0.8125
40 SIA GAL BGC NGA GAL 0.539568 0.8125
41 SIA 2FG 0.537815 0.735294
42 NGC GAL NGA POL AZI 0.528571 0.684211
43 4U2 0.527559 0.796875
44 SLT 0.527559 0.765625
45 SIA SIA GAL 0.527559 0.8
46 BGC GAL SIA NGA GAL SIA 0.516556 0.785714
47 NGC MBG 0.516393 0.742424
48 SIA GAL NGA 0.503817 0.8125
49 BGC GAL SIA NGA 0.503597 0.8125
50 SIA GAL BGC NGA 0.503597 0.8125
51 GAL BGC SIA NGA 0.503597 0.8125
52 BGC GAL CEQ SLB NGA GAL SIA SIA 0.5 0.746479
53 5N6 GAL 0.496 0.784615
54 Z3Q GAL 5N6 0.492958 0.726027
55 NAG GAL SIA 0.488722 0.8
56 SIA NAG GAL 0.485075 0.776119
57 SIA GAL BGC 16C 0.484076 0.702703
58 BGC GAL NAG SIA GAL 0.479452 0.8
59 SIA GAL NAG GAL GLC 0.479452 0.8
60 SIA GAL NAG GAL BGC 0.479452 0.8
61 BGC 18C GAL SIA 0.477987 0.702703
62 SIA GAL SIA GLC NGA 0.476821 0.8
63 SIA GAL SIA BGC NGA 0.476821 0.8
64 SIA NAG GAL GAL 0.467626 0.8
65 GAL TNR SIA 0.457143 0.787879
66 SIA GAL NAG GAL 0.454545 0.8
67 GAL NAG SIA GAL 0.454545 0.8
68 4U0 0.448529 0.753846
69 4U1 0.445255 0.784615
70 GAL SIA 0.443548 0.769231
71 FUC NAG GAL 0.440678 0.71875
72 FUC NDG GAL 0.440678 0.71875
73 GAL NDG FUC 0.440678 0.71875
74 GAL NAG FUC 0.440678 0.71875
75 SIA GAL SIA BGC NGA CEQ 0.421687 0.697368
76 BGC 18C GAL NGA SIA GAL 0.41573 0.702703
77 SGA MAG FUC 0.414062 0.923077
78 SIA CMO 0.408696 0.712121
79 BDZ 0.403226 0.734375
80 FUC NAG GAL FUC 0.403226 0.734375
81 GAL NDG FUC FUC 0.403226 0.734375
82 GAL NAG FUC FUC 0.403226 0.734375
83 FUC GAL NAG FUC 0.403226 0.734375
84 BCW 0.403226 0.734375
85 FUC GAL NDG FUC 0.403226 0.734375
86 FUC NDG GAL FUC 0.403226 0.734375
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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