Receptor
PDB id Resolution Class Description Source Keywords
4M44 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HEMAGGLUTININ OF INFLUENZA VIRUS B/YAMANASHI/166/1998 IN COMPLEX WITH AVIAN-LIKE RECEPTOR LS INFLUENZA B VIRUS RECEPTOR BINDING FUSION SIALIC ACID VIRAL PROTEIN
Ref.: STRUCTURAL BASIS FOR THE DIVERGENT EVOLUTION OF INF VIRUS HEMAGGLUTININ. VIROLOGY V. 446 112 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG Q:1;
H:1;
G:1;
M:1;
O:1;
P:1;
K:1;
I:1;
L:1;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG E:404;
D:201;
A:409;
C:409;
E:403;
A:406;
A:403;
C:403;
C:404;
F:201;
B:201;
E:409;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
GAL NAG GAL SIA R:1;
N:1;
J:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
835.739 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M44 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HEMAGGLUTININ OF INFLUENZA VIRUS B/YAMANASHI/166/1998 IN COMPLEX WITH AVIAN-LIKE RECEPTOR LS INFLUENZA B VIRUS RECEPTOR BINDING FUSION SIALIC ACID VIRAL PROTEIN
Ref.: STRUCTURAL BASIS FOR THE DIVERGENT EVOLUTION OF INF VIRUS HEMAGGLUTININ. VIROLOGY V. 446 112 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4M44 - GAL NAG GAL SIA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4M44 - GAL NAG GAL SIA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4M44 - GAL NAG GAL SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAL NAG GAL SIA; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG GAL SIA 1 1
2 BGC GAL SIA 0.694444 0.962264
3 BGC GAL NAG GAL SIA 0.669421 1
4 SIA GAL NGA GAL 0.666667 0.981132
5 NAG GAL NAG GAL SIA 0.661157 1
6 NAG GAL SIA SIA 0.646552 1
7 GAL SIA NGA GAL 0.623932 1
8 BGC GAL SIA NGA GAL 0.6 0.981132
9 GAL NAG FUC GAL SIA 0.6 0.981132
10 BGC GAL GLA NGA GAL SIA 0.6 0.981132
11 NAG GAL 5N6 0.591667 0.981481
12 GAL NGA GAL SIA 0.583333 0.981132
13 GAL SIA NGA GAL SIA 0.583333 0.981132
14 GAL SIA 0.567308 0.943396
15 NDG GAL SIA SIA 0.565574 0.963636
16 A2G GAL SIA 0.560345 0.981132
17 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.555556 0.963636
18 BGC GAL SIA NGA GAL SIA 0.542636 0.981132
19 GAL SIA NGA 0.537815 0.981132
20 GAL SIA NGA GAL SIA SIA 0.526316 0.962963
21 NGS GAL SIA 0.52381 0.776119
22 NAG SIA 0.522523 0.928571
23 GAL NGA GAL SIA SIA 0.522388 0.962963
24 NAG GAL SIA 0.516667 0.981132
25 2FG SIA 0.508929 0.877193
26 NGA GAL SIA 0.508065 0.962264
27 BGC GAL SIA NGA GAL FUC 0.507143 0.981132
28 NAG 2FG SIA 0.504065 0.912281
29 GAL SIA SIA 0.5 0.962963
30 BGC GAL SIA NAG 0.5 0.981132
31 C4W NAG FUC BMA MAN NAG GAL SIA 0.5 0.868852
32 NGS FUC GLA SIA 0.5 0.776119
33 NAG FUC GAL SIA 0.492308 0.981132
34 GAL 5N6 0.491379 0.944444
35 BGC GAL SIA SIA 0.484848 0.962963
36 GAL NAG GAL 0.481132 0.849057
37 MAG FUC GAL SIA 0.480916 0.944444
38 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.478261 0.868852
39 NAG GAL NGC 0.476562 0.944444
40 GAL NAG FUC GAL 0.473214 0.867925
41 SIA CMO 0.465347 0.854545
42 A2G THR ALA PRO GLY GLY NAG SIA 0.460606 0.768116
43 GLC GAL NGC 0.460317 0.907407
44 NGA POL GAL NGC AZI 0.459854 0.772727
45 GAL NAG GAL NAG GAL 0.459459 0.90566
46 GAL NGA A2G 0.45283 0.90566
47 BGC GAL SIA NGA SIA 0.451389 0.962963
48 BGC 18C GAL SIA NGA GAL 0.451219 0.854839
49 MNA 0.441176 0.836364
50 BGC CEQ GAL SLB NGA GAL SIA SIA 0.43871 0.825397
51 BGC GAL NAG GAL 0.4375 0.849057
52 MBG NGC 0.436975 0.890909
53 Z3Q GAL 5N6 0.434783 0.825397
54 BGC GAL GLA NGA GAL 0.434783 0.849057
55 GLA NAG GAL FUC 0.434783 0.867925
56 NAG GAL PKM 0.424242 0.962963
57 WIA SIA 0.420168 0.912281
58 BGC GAL NGA GAL 0.419643 0.849057
59 BGC 16C GAL SIA 0.412903 0.854839
60 BMA MAN NAG 0.410714 0.849057
61 SIA SIA 0.410256 0.944444
62 1GN ACY GAL 1GN BGC ACY GAL BGC 0.409836 0.90566
63 GAL NAG GAL FUC FUC 0.408333 0.886792
64 A2G GAL 0.407767 0.849057
65 BGC 18C GAL SIA 0.407643 0.854839
66 SIA SIA SIA SIA SIA SIA SIA 0.40678 0.944444
67 SLB SIA SIA 0.40678 0.944444
68 SLB SIA SIA SIA 0.40678 0.944444
69 SLB SIA SIA SIA SIA 0.40678 0.944444
70 GAL GLA 0.40625 0.622642
71 SIA SIA SIA 0.401639 0.944444
72 GLY PRO ALA THR PRO ALA PRO A2G SIA 0.4 0.768116
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL NAG GAL SIA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M44; Ligand: GAL NAG GAL SIA; 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: 4m44.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4M44; Ligand: GAL NAG GAL SIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4m44.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4M44; Ligand: GAL NAG GAL SIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4m44.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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