Receptor
PDB id Resolution Class Description Source Keywords
2YP4 1.85 Å NON-ENZYME: OTHER HAEMAGGLUTININ OF 2004 HUMAN H3N2 VIRUS IN COMPLEX WITH HUMA ANALOGUE LSTC INFLUENZA A VIRUS VIRAL PROTEIN RECEPTOR BINDING MEMBRANE FUSION GLYCOPROTE
Ref.: EVOLUTION OF THE RECEPTOR BINDING PROPERTIES OF THE INFLUENZA A(H3N2) HEMAGGLUTININ. PROC.NATL.ACAD.SCI.USA V. 109 21474 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE A:1512;
A:1513;
 Invalid;
Invalid;
 none;
none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
NAG A:1504;
A:1505;
A:1506;
A:1508;
A:1509;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG MAN B:1;
 Invalid;
 none;
 submit data
n/a n/a
TAM A:1519;
 Invalid;
 none;
 submit data
163.215 C7 H17 N O3 C(CO)...
BGC GAL NAG GAL SIA C:1;
 Valid;
 none;
 submit data
997.88 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YP9 1.79 Å NON-ENZYME: OTHER HAEMAGGLUTININ OF 2005 HUMAN H3N2 VIRUS IN COMPLEX WITH AVIA ANALOGUE 3SLN INFLUENZA A VIRUS VIRAL PROTEIN RECEPTOR BINDING MEMBRANE FUSION INFLUENZA EVOLUTION GLYCOPROTEIN
Ref.: EVOLUTION OF THE RECEPTOR BINDING PROPERTIES OF THE INFLUENZA A(H3N2) HEMAGGLUTININ. PROC.NATL.ACAD.SCI.USA V. 109 21474 2012
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 2YP8 - SIA C11 H19 N O9 CC(=O)N[C@....
2 2YP9 - SIA CMO n/a n/a
3 2YP4 - BGC GAL NAG GAL SIA n/a n/a
4 4WEA - SIA C11 H19 N O9 CC(=O)N[C@....
5 2YP5 - GAL SIA n/a n/a
6 2YP3 - NAG GAL SIA n/a n/a
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4WA2 Kd = 14.19 uM NAG GAL SIA n/a n/a
2 2YP8 - SIA C11 H19 N O9 CC(=O)N[C@....
3 2YP9 - SIA CMO n/a n/a
4 2YP4 - BGC GAL NAG GAL SIA n/a n/a
5 4WEA - SIA C11 H19 N O9 CC(=O)N[C@....
6 2YP5 - GAL SIA n/a n/a
7 2YP3 - NAG GAL SIA n/a n/a
8 5XLA - SIA C11 H19 N O9 CC(=O)N[C@....
9 5XL9 - SIA C11 H19 N O9 CC(=O)N[C@....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 2WR1 - NAG GAL SIA n/a n/a
2 2WR4 - NAG GAL SIA n/a n/a
3 2WR2 - NAG GAL SIA n/a n/a
4 2WR3 - NAG GAL SIA n/a n/a
5 2WR7 - GAL NAG GAL SIA n/a n/a
6 4WA2 Kd = 14.19 uM NAG GAL SIA n/a n/a
7 2YP8 - SIA C11 H19 N O9 CC(=O)N[C@....
8 2YP9 - SIA CMO n/a n/a
9 2YP4 - BGC GAL NAG GAL SIA n/a n/a
10 4WEA - SIA C11 H19 N O9 CC(=O)N[C@....
11 2YP5 - GAL SIA n/a n/a
12 2YP3 - NAG GAL SIA n/a n/a
13 5XLA - SIA C11 H19 N O9 CC(=O)N[C@....
14 5XL9 - SIA C11 H19 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL NAG GAL SIA; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL NAG GAL SIA 1 1
2 NAG GAL NAG GAL SIA 0.884956 1
3 BGC GAL SIA 0.82243 0.962264
4 BGC GAL GLA NGA GAL SIA 0.68254 0.981132
5 GAL NAG GAL SIA 0.669421 1
6 NAG GAL 5N6 0.650406 0.981481
7 BGC GAL SIA NGA GAL 0.630769 0.981132
8 GAL NGA GAL SIA 0.629032 0.981132
9 BGC GAL SIA NAG 0.617188 0.981132
10 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.602564 0.868852
11 BGC GAL SIA NGA GAL SIA 0.598485 0.981132
12 GLC GAL NGC 0.593496 0.907407
13 C4W NAG FUC BMA MAN NAG GAL SIA 0.590604 0.868852
14 BGC GAL SIA SIA 0.587786 0.962963
15 NAG GAL SIA SIA 0.585938 1
16 NAG GAL SIA 0.577236 0.981132
17 BGC GAL SIA NGA GAL FUC 0.570423 0.981132
18 GAL NGA GAL SIA SIA 0.565217 0.962963
19 BGC GAL NAG NAG GAL GAL 0.558333 0.90566
20 NAG GAL NGC 0.55814 0.944444
21 BGC GAL SIA NGA SIA 0.556338 0.962963
22 SIA GAL NGA GAL 0.553846 0.981132
23 NDG GAL SIA SIA 0.549618 0.963636
24 NGS GAL SIA 0.533835 0.776119
25 GAL SIA NGA GAL SIA 0.530303 0.981132
26 GAL NAG GAL NAG GAL 0.526316 0.90566
27 GAL NAG FUC GAL SIA 0.52518 0.981132
28 GAL SIA NGA 0.523438 0.981132
29 BGC GAL GLA NGA 0.517241 0.849057
30 BGC GAL NAG 0.513274 0.849057
31 NAG GAL NAG GAL NAG GAL 0.513043 0.924528
32 NAG GAL NAG GAL 0.513043 0.90566
33 GAL SIA 0.508621 0.943396
34 A2G GAL SIA 0.507812 0.981132
35 GAL SIA NGA GAL 0.507463 1
36 BGC GAL NAG GAL 0.504348 0.849057
37 NAG FUC GAL SIA 0.50365 0.981132
38 BGC GAL GLA NGA GAL 0.5 0.849057
39 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.5 0.963636
40 BGC FUC GAL NAG GAL 0.496 0.867925
41 NAG GAL PKM 0.492537 0.962963
42 NGS FUC GLA SIA 0.489655 0.776119
43 GAL SIA NGA GAL SIA SIA 0.482759 0.962963
44 GAL NAG GAL 0.482456 0.849057
45 NGA GAL SIA 0.474074 0.962264
46 MAG FUC GAL SIA 0.471429 0.944444
47 BGC 16C GAL SIA 0.462025 0.854839
48 NAG NAG MAN MAN MAN 0.460938 0.90566
49 NAG SIA 0.459677 0.928571
50 NAG NAG BMA MAN 0.456 0.909091
51 BGC GAL NAG GAL FUC 0.453125 0.867925
52 NGA POL GAL NGC AZI 0.452055 0.772727
53 NAG BMA MAN MAN NAG GAL NAG GAL 0.451128 0.924528
54 BGC GAL NAG GAL FUC FUC 0.450382 0.886792
55 NAG 2FG SIA 0.448529 0.912281
56 MAN NAG GAL 0.448276 0.849057
57 2FG SIA 0.448 0.877193
58 BGC 18C GAL SIA 0.447205 0.854839
59 BGC CEQ GAL SLB NGA GAL SIA SIA 0.441718 0.825397
60 GLC GAL NAG GAL FUC A2G 0.441176 0.924528
61 NAG NAG BMA MAN NAG 0.4375 0.924528
62 NAG GAL NAG 0.436975 0.90566
63 BGC GAL NGA GAL 0.436975 0.849057
64 BGC 18C GAL SIA NGA GAL 0.436782 0.854839
65 GLC GAL NAG GAL FUC GLA 0.43609 0.867925
66 NDG BMA MAN MAN NAG GAL NAG 0.434783 0.924528
67 NAG NAG BMA MAN MAN NAG GAL NAG 0.431655 0.924528
68 NAG GAL GAL 0.431034 0.849057
69 MBG NGC 0.429688 0.890909
70 BGC GAL NGA 0.42735 0.849057
71 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.425532 0.90566
72 GAL SIA SIA 0.422222 0.962963
73 A2G THR ALA PRO GLY GLY NAG SIA 0.421348 0.768116
74 C4W NAG FUC BMA MAN 0.42029 0.909091
75 BGC GAL GLA 0.418182 0.622642
76 BGC BGC BGC BGC BGC BGC BGC BGC 0.415929 0.622642
77 SIA CMO 0.415929 0.854545
78 GAL 5N6 0.412214 0.944444
79 BMA MAN MAN NAG GAL NAG 0.411765 0.90566
80 NAG NAG BMA MAN MAN MAN MAN 0.409722 0.909091
81 CEQ BGC NGA GAL SIA SIA 0.409639 0.815385
82 Z3Q GAL 5N6 0.409396 0.825397
83 BGC FUC GAL NAG 0.403101 0.867925
84 NAG NAG FUL BMA MAN MAN NAG GAL 0.402685 0.927273
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC 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 : 2YP9; Ligand: SIA CMO; 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: 2yp9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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