Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE A:1504;
A:1505;
A:1506;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
NAG A:1038;
A:1063;
A:1126;
A:1133;
A:1285;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG C:1;
Invalid;
none;
submit data
408.404 n/a O=C(N...
NAG NAG MAN B:1;
Invalid;
none;
submit data
n/a n/a
SIA CMO A:1508;
Valid;
none;
submit data
322.29 n/a O=C(N...
TAM A:1507;
Invalid;
none;
submit data
163.215 C7 H17 N O3 C(CO)...
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: SIA CMO; Similar ligands found: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA CMO 1 1
2 MNA 0.75 0.979592
3 SIA SIA 0.64 0.87037
4 GAL SIA 0.635135 0.867925
5 SLB SIA SIA 0.631579 0.87037
6 SLB SIA SIA SIA 0.631579 0.87037
7 SIA SIA SIA SIA SIA SIA SIA 0.631579 0.87037
8 SLB SIA SIA SIA SIA 0.631579 0.87037
9 SIA SIA SIA 0.6125 0.87037
10 2FG SIA 0.607595 0.807018
11 SIA 0.59375 0.877551
12 SLB 0.59375 0.877551
13 MN0 0.588235 0.94
14 NAG SIA 0.5875 0.824561
15 SID 0.555556 0.901961
16 CNP 0.549296 0.777778
17 NXD 0.540541 0.87037
18 6KL 0.536232 0.886792
19 GAL SIA SIA 0.516484 0.854545
20 A2G GAL SIA 0.51087 0.87037
21 NAG GAL SIA 0.505376 0.87037
22 NAG 2FG SIA 0.505263 0.810345
23 GAL SIA NGA 0.5 0.87037
24 BND 0.5 0.886792
25 BGC GAL SIA 0.5 0.851852
26 MBG NGC 0.5 0.886792
27 MUS 0.494382 0.775862
28 WIA SIA 0.494118 0.842105
29 42D 0.492958 0.882353
30 GAL 5N6 0.488636 0.90566
31 NGA GAL SIA 0.479592 0.886792
32 18D 0.472222 0.843137
33 GAL SIA NGA GAL SIA 0.465347 0.87037
34 GAL SIA NGA GAL 0.465347 0.854545
35 GAL NGA GAL SIA 0.465347 0.87037
36 SIA GAL NGA GAL 0.465347 0.87037
37 GAL NAG GAL SIA 0.465347 0.854545
38 MAG FUC GAL SIA 0.461538 0.90566
39 NDG GAL SIA SIA 0.460784 0.824561
40 NAG GAL SIA SIA 0.460784 0.854545
41 NGS GAL SIA 0.456311 0.691176
42 NAG GAL NGC 0.455446 0.836364
43 PH5 0.453488 0.803571
44 79J 0.453333 0.9
45 NAG FUC GAL SIA 0.447619 0.87037
46 NGE 0.444444 0.86
47 NGC 0.444444 0.86
48 EQP 0.444444 0.706897
49 AXP 0.444444 0.706897
50 C5P SIA 0.444444 0.605263
51 FSI 0.444444 0.796296
52 BGC GAL SIA NAG 0.443396 0.87037
53 BGC GAL SIA SIA 0.439252 0.854545
54 SFJ 0.430556 0.777778
55 BGC GAL SIA NGA GAL SIA 0.427273 0.87037
56 GAL NAG FUC GAL SIA 0.423423 0.87037
57 BGC GAL GLA NGA GAL SIA 0.423423 0.87037
58 BGC GAL SIA NGA GAL 0.423423 0.87037
59 NAG GAL NAG GAL SIA 0.419643 0.854545
60 BGC GAL NAG GAL SIA 0.415929 0.854545
61 GAL SIA NGA GAL SIA SIA 0.412281 0.854545
62 NGA POL GAL NGC AZI 0.410714 0.686567
63 GAL NGA GAL SIA SIA 0.408696 0.854545
64 NGS FUC GLA SIA 0.408696 0.691176
65 GLC GAL NGC 0.405941 0.833333
66 NAG GAL 5N6 0.40566 0.872727
Similar Ligands (3D)
Ligand no: 1; Ligand: SIA CMO; Similar ligands found: 2
No: Ligand Similarity coefficient
1 DAN 0.9051
2 DF4 0.8817
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
APoc FAQ
Feedback