Receptor
PDB id Resolution Class Description Source Keywords
6NSG 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE A/BRISBANE/10/2007 (H3N2) INFLUENZA HEMAGGLUTININ G186V/L194P MUTANT IN COMPLEX WITH 6'-SLNLN INFLUENZA A VIRUS VIRAL PROTEIN
Ref.: PREVENTING AN ANTIGENICALLY DISRUPTIVE MUTATION IN H3N2 SEASONAL INFLUENZA VACCINES BY MUTATIONAL INCOMPATIBILITY. CELL HOST MICROBE V. 25 836 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIA A:415;
 Valid;
 none;
 submit data
309.27 C11 H19 N O9 CC(=O...
NAG B:201;
A:414;
A:401;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA MAN MAN C:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG NAG F:1;
E:1;
 Invalid;
Invalid;
 none;
none;
 submit data
408.404 n/a O=C(N...
NAG NAG FUL D:1;
 Invalid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AOV 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE A/BRISBANE/10/2007 (H3N2) INFLUENZA HEMAGGLUTININ IN COMPLEX WITH 6'-SLNLN INFLUENZA A VIRUS INFLUENZA A VIRUS HEMAGGLUTININ MUTANT RECEPTOR BINDING ANTIGENICITY VIRAL PROTEIN
Ref.: A STRUCTURAL EXPLANATION FOR THE LOW EFFECTIVENESS SEASONAL INFLUENZA H3N2 VACCINE. PLOS PATHOG. V. 13 06682 2017
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6NSF - SIA C11 H19 N O9 CC(=O)N[C@....
2 6BKT - NAG GAL SIA n/a n/a
3 6AOS - NAG GAL SIA n/a n/a
4 6BKS - SIA C11 H19 N O9 CC(=O)N[C@....
5 6AOT - GAL SIA n/a n/a
6 6NSG - SIA C11 H19 N O9 CC(=O)N[C@....
7 6AOV - NAG GAL NAG GAL SIA n/a n/a
8 6BKR - NAG GAL SIA n/a n/a
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6BKT - NAG GAL SIA n/a n/a
2 6AOS - NAG GAL SIA n/a n/a
3 6BKS - SIA C11 H19 N O9 CC(=O)N[C@....
4 6AOT - GAL SIA n/a n/a
5 6NSG - SIA C11 H19 N O9 CC(=O)N[C@....
6 6AOV - NAG GAL NAG GAL SIA n/a n/a
7 5XL7 - NAG GAL SIA n/a n/a
8 5XL6 - SIA C11 H19 N O9 CC(=O)N[C@....
9 5XLC - SIA C11 H19 N O9 CC(=O)N[C@....
10 5XL3 - SIA C11 H19 N O9 CC(=O)N[C@....
11 5XL4 - SIA C11 H19 N O9 CC(=O)N[C@....
12 5VTY - GAL SIA n/a n/a
13 5VTR - SIA C11 H19 N O9 CC(=O)N[C@....
14 5VTV - GAL SIA n/a n/a
15 5VU4 - GAL SIA n/a n/a
16 4WE5 - NAG NAG BMA n/a n/a
17 6BKQ - NAG GAL SIA n/a n/a
18 3EYK - EYK C10 H14 O2 CC(C)(C)c1....
50% Homology Family (78)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 1RVZ - NAG GAL SIA n/a n/a
2 1RVX - NAG GAL SIA n/a n/a
3 1RV0 - NDG C8 H15 N O6 CC(=O)N[C@....
4 1RVT - BGC GAL NAG GAL SIA n/a n/a
5 4BH3 Kd = 12 mM NAG GAL SIA n/a n/a
6 4CQW - NAG GAL SIA n/a n/a
7 4BH0 Kd = 21 mM GAL SIA n/a n/a
8 3ZNL - NGS FUC GLA SIA n/a n/a
9 1JSO - SIA C11 H19 N O9 CC(=O)N[C@....
10 3ZP2 - GAL SIA n/a n/a
11 6VMZ - R3P C15 H20 Cl2 N2 O CC(C)N1CCC....
12 4CQY - NAG GAL SIA n/a n/a
13 4BGX Kd = 17 mM GAL SIA n/a n/a
14 4CQR - GAL SIA n/a n/a
15 4BH4 Kd = 32 mM NAG GAL SIA n/a n/a
16 1JSN - NAG GAL SIA n/a n/a
17 4CQX - NAG GAL SIA n/a n/a
18 4BH1 Kd = 1.1 mM NAG GAL SIA n/a n/a
19 6CFG - EZ7 C28 H27 N9 O3 CC(=O)Nc1c....
20 4KDO - SIA C11 H19 N O9 CC(=O)N[C@....
21 3ZNM - NAG FUC GLA SIA n/a n/a
22 4KDN - SIA C11 H19 N O9 CC(=O)N[C@....
23 4CQU - GAL SIA n/a n/a
24 5AJM - NAG GAL SIA n/a n/a
25 6NSF - SIA C11 H19 N O9 CC(=O)N[C@....
26 6BKT - NAG GAL SIA n/a n/a
27 6AOS - NAG GAL SIA n/a n/a
28 6BKS - SIA C11 H19 N O9 CC(=O)N[C@....
29 6AOT - GAL SIA n/a n/a
30 6NSG - SIA C11 H19 N O9 CC(=O)N[C@....
31 6AOV - NAG GAL NAG GAL SIA n/a n/a
32 6BKR - NAG GAL SIA n/a n/a
33 3UBQ - NAG GAL SIA n/a n/a
34 3UBE - SIA C11 H19 N O9 CC(=O)N[C@....
35 3UBJ - GAL SIA n/a n/a
36 6TVB - NAG GAL SIA n/a n/a
37 6TXO - GAL SIA n/a n/a
38 4D00 - NAG GAL SIA n/a n/a
39 5TH1 - GAL SIA n/a n/a
40 6TVT - GAL SIA n/a n/a
41 6TVS - GAL SIA n/a n/a
42 4CYZ - NAG C8 H15 N O6 CC(=O)N[C@....
43 6TWI - NAG GAL SIA n/a n/a
44 6TVA - NAG GAL SIA n/a n/a
45 5TGU - NAG GAL SIA n/a n/a
46 4N62 - NGS GAL SIA n/a n/a
47 4BSH - GAL SIA n/a n/a
48 6IDB - NAG GAL SIA n/a n/a
49 4BSB - NAG GAL SIA n/a n/a
50 4LN8 - NAG SIA n/a n/a
51 4BSD - NAG GAL SIA n/a n/a
52 4LKK Kd = 0.33 uM GAL SIA n/a n/a
53 5T6S - 75U C22 H25 Br N2 O3 S CCOC(=O)c1....
54 1JSH - GAL SIA n/a n/a
55 1JSI - GLC GAL NAG GAL SIA n/a n/a
56 5XL7 - NAG GAL SIA n/a n/a
57 5XL6 - SIA C11 H19 N O9 CC(=O)N[C@....
58 5XLC - SIA C11 H19 N O9 CC(=O)N[C@....
59 5XL3 - SIA C11 H19 N O9 CC(=O)N[C@....
60 5XL4 - SIA C11 H19 N O9 CC(=O)N[C@....
61 5XLD - NAG GAL SIA n/a n/a
62 5VTY - GAL SIA n/a n/a
63 5VTR - SIA C11 H19 N O9 CC(=O)N[C@....
64 5VTV - GAL SIA n/a n/a
65 5VU4 - GAL SIA n/a n/a
66 4WE5 - NAG NAG BMA n/a n/a
67 6BKQ - NAG GAL SIA n/a n/a
68 5VTW - SIA C11 H19 N O9 CC(=O)N[C@....
69 3EYK - EYK C10 H14 O2 CC(C)(C)c1....
70 5VMF Kd = 0.305 uM NAG GAL SIA n/a n/a
71 5VMC - NAG GAL SIA n/a n/a
72 5VMG - NAG GAL SIA n/a n/a
73 4XKF - NAG GAL SIA n/a n/a
74 5BR6 - NAG GAL SIA n/a n/a
75 4XKG - SIA GAL n/a n/a
76 4XKE - NAG GAL SIA n/a n/a
77 5T0E - GAL SIA n/a n/a
78 5T0B - NAG GAL SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SIA; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 42D 0.758621 0.875
4 18D 0.758621 0.955556
5 NGE 0.754386 0.933333
6 NGC 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 SIA CMO 0.59375 0.877551
10 CNP 0.58209 0.875
11 KDM 0.568965 0.72093
12 KDN 0.568965 0.72093
13 SIA SIA 0.565789 0.826923
14 SLB SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA SIA 0.558442 0.826923
16 SLB 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 0.4625 0.86
25 SID 0.459459 0.82
26 SIA SIA SIA 0.453488 0.826923
27 MUS 0.449438 0.796296
28 NXD 0.447368 0.792453
29 WIA SIA 0.447059 0.767857
30 2FG SIA 0.447059 0.796296
31 KDO 0.435484 0.704545
32 NAG SIA 0.430233 0.781818
33 BND 0.416667 0.807692
34 SKD 0.414286 0.875
35 GAL SIA SIA 0.410526 0.811321
36 E3M 0.402778 0.606061
37 4AM 0.4 0.833333
38 DAN 0.4 0.911111
Similar Ligands (3D)
Ligand no: 1; Ligand: SIA; Similar ligands found: 27
No: Ligand Similarity coefficient
1 49A 0.9738
2 9AM 0.9671
3 DF4 0.9637
4 G28 0.9369
5 GC9 0.9014
6 G39 0.8962
7 9GW 0.8947
8 0HX 0.8920
9 ST5 0.8919
10 9GT 0.8895
11 K99 0.8872
12 ZMR 0.8860
13 2H8 0.8805
14 ST4 0.8777
15 R2D 0.8751
16 5M8 0.8749
17 9GN 0.8727
18 9GQ 0.8684
19 NG1 0.8662
20 KFN 0.8658
21 9GZ 0.8646
22 ST6 0.8636
23 LNV 0.8630
24 FID 0.8627
25 HBQ 0.8617
26 GYG 0.8600
27 RP6 0.8554
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AOV; Ligand: NAG 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: 6aov.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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