Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:413;
A:407;
A:414;
A:401;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG E:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
NAG NAG BMA D:1;
 Invalid;
 none;
 submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN MAN C:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG GAL NAG GAL SIA F:1;
 Valid;
 none;
 submit data
1038.93 n/a O=C(N...
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: NAG GAL NAG GAL SIA; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL NAG GAL SIA 1 1
2 BGC GAL NAG GAL SIA 0.884956 1
3 NAG GAL 5N6 0.741379 0.981481
4 BGC GAL SIA 0.716814 0.962264
5 NAG GAL SIA 0.663793 0.981132
6 GAL NAG GAL SIA 0.661157 1
7 NAG GAL NGC 0.639344 0.944444
8 NAG GAL SIA SIA 0.603175 1
9 NAG GAL NAG GAL NAG GAL 0.601852 0.924528
10 NAG GAL NAG GAL 0.601852 0.90566
11 BGC GAL GLA NGA GAL SIA 0.598485 0.981132
12 NGS GAL SIA 0.598425 0.776119
13 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.596154 0.868852
14 C4W NAG FUC BMA MAN NAG GAL SIA 0.583893 0.868852
15 NAG GAL PKM 0.566929 0.962963
16 NDG GAL SIA SIA 0.553846 0.963636
17 BGC GAL SIA NGA GAL 0.551471 0.981132
18 GAL NGA GAL SIA 0.546154 0.981132
19 BGC GAL SIA NAG 0.537313 0.981132
20 NAG NAG MAN MAN MAN 0.53719 0.90566
21 SIA GAL NGA GAL 0.534351 0.981132
22 NAG FUC GAL SIA 0.529851 0.981132
23 A2G GAL SIA 0.52381 0.981132
24 BGC GAL SIA NGA GAL SIA 0.521739 0.981132
25 GAL NAG FUC GAL SIA 0.517986 0.981132
26 NAG GAL NAG 0.517857 0.90566
27 GAL NAG GAL NAG GAL 0.517544 0.90566
28 NAG GAL GAL 0.513761 0.849057
29 GAL SIA 0.513043 0.943396
30 NAG BMA MAN MAN NAG GAL NAG GAL 0.511811 0.924528
31 GLC GAL NGC 0.511628 0.907407
32 GAL SIA NGA GAL SIA 0.511278 0.981132
33 GAL SIA NGA GAL 0.511278 1
34 BGC GAL SIA SIA 0.510949 0.962963
35 GAL SIA NGA 0.503876 0.981132
36 NGS FUC GLA SIA 0.503497 0.776119
37 BGC GAL SIA NGA GAL FUC 0.5 0.981132
38 NAG NAG BMA MAN NAG 0.5 0.924528
39 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.493243 0.963636
40 GAL NGA GAL SIA SIA 0.493056 0.962963
41 NDG BMA MAN MAN NAG GAL NAG 0.492424 0.924528
42 NAG NAG BMA MAN MAN NAG GAL NAG 0.488722 0.924528
43 NGA GAL SIA 0.488722 0.962264
44 BGC GAL SIA NGA SIA 0.486486 0.962963
45 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.481481 0.90566
46 BGC FUC GAL NAG GAL 0.47619 0.867925
47 BGC GAL NAG NAG GAL GAL 0.47619 0.90566
48 MAG FUC GAL SIA 0.47482 0.944444
49 GAL NAG GAL 0.473684 0.849057
50 GAL SIA NGA GAL SIA SIA 0.465753 0.962963
51 NAG SIA 0.463415 0.928571
52 NAG 2FG SIA 0.462687 0.912281
53 NAG G6S 0.46087 0.716418
54 NAG NAG BMA MAN 0.459677 0.909091
55 BGC 16C GAL SIA 0.455696 0.854839
56 NGA POL GAL NGC AZI 0.455172 0.772727
57 NAG BMA MAN MAN MAN MAN 0.452381 0.849057
58 2FG SIA 0.451613 0.877193
59 NDG BMA MAN MAN NAG MAN MAN 0.445255 0.90566
60 NAG GAL 0.444444 0.849057
61 NAG NAG NAG NAG NAG 0.442478 0.924528
62 NDG NAG NAG NAG NAG 0.442478 0.924528
63 NAG NAG NAG NAG NAG NAG NAG NAG 0.442478 0.924528
64 NAG NAG NAG NAG NAG NAG 0.442478 0.924528
65 BGC 18C GAL SIA 0.440994 0.854839
66 MAN NAG GAL 0.439655 0.849057
67 NAG NAG NAG TMX 0.436975 0.85
68 BGC GAL GLA NGA 0.434426 0.849057
69 MBG NGC 0.433071 0.890909
70 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.431818 0.849057
71 BGC 18C GAL SIA NGA GAL 0.431034 0.854839
72 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.428571 0.849057
73 BGC GAL NAG 0.428571 0.849057
74 BGC CEQ GAL SLB NGA GAL SIA SIA 0.426829 0.825397
75 A2G THR ALA PRO GLY GLY NAG SIA 0.423729 0.768116
76 C4W NAG FUC BMA MAN 0.423358 0.909091
77 BGC GAL NAG GAL 0.421488 0.849057
78 SIA CMO 0.419643 0.854545
79 BGC GAL GLA NGA GAL 0.419355 0.849057
80 GAL SIA SIA 0.414815 0.962963
81 NAG GCU NAG GCD 0.413043 0.910714
82 GDL NAG 0.40708 0.90566
83 GAL 5N6 0.40458 0.944444
84 NAG NAG BMA MAN MAN MAN MAN 0.402778 0.909091
85 Z3Q GAL 5N6 0.402685 0.825397
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG 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 : 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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