Receptor
PDB id Resolution Class Description Source Keywords
4N62 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HEMAGGLUTININ FROM AN H7N9 INFLUENZA VI COMPLEX WITH A SULFATED RECEPTOR ANALOG INFLUENZA A VIRUS VIRAL ENVELOPE PROTEIN HEMAGGLUTININ VIRAL FUSION PROTEINPROTEIN
Ref.: PREFERENTIAL RECOGNITION OF AVIAN-LIKE RECEPTORS IN INFLUENZA A H7N9 VIRUSES. SCIENCE V. 342 1230 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG B:201;
A:404;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA E:1;
 Invalid;
 none;
 submit data
570.545 n/a O=C(N...
NGS GAL SIA G:1;
F:1;
 Valid;
Valid;
 none;
none;
 submit data
752.653 n/a S(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LKK 2.49 Å NON-ENZYME: OTHER THE STRUCTURE OF HEMAGGLUTININ L226Q MUTANT (H3 NUMBERING) F AVIAN-ORIGIN H7N9 INFLUENZA VIRUS (A/ANHUI/1/2013) IN COMPLH UMAN RECEPTOR ANALOG 6'SLNLN INFLUENZA A VIRUS HOMOTRIMER VIRUS ATTACHMENT MEMBRANE FUSION VIRAL PROTEIN
Ref.: STRUCTURES AND RECEPTOR BINDING OF HEMAGGLUTININS F HUMAN-INFECTING H7N9 INFLUENZA VIRUSES SCIENCE V. 342 243 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4N62 - NGS GAL SIA n/a n/a
2 4BSH - GAL SIA n/a n/a
3 6IDB - NAG GAL SIA n/a n/a
4 4BSB - NAG GAL SIA n/a n/a
5 4LN8 - NAG SIA n/a n/a
6 4BSD - NAG GAL SIA n/a n/a
7 4LKK Kd = 0.33 uM GAL SIA n/a n/a
8 5T6S - 75U C22 H25 Br N2 O3 S CCOC(=O)c1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4N62 - NGS GAL SIA n/a n/a
2 4BSH - GAL SIA n/a n/a
3 6IDB - NAG GAL SIA n/a n/a
4 4BSB - NAG GAL SIA n/a n/a
5 4LN8 - NAG SIA n/a n/a
6 4BSD - NAG GAL SIA n/a n/a
7 4LKK Kd = 0.33 uM GAL SIA n/a n/a
8 5T6S - 75U C22 H25 Br N2 O3 S CCOC(=O)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: NGS GAL SIA; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 NGS GAL SIA 1 1
2 NAG GAL SIA 0.821782 0.787879
3 NAG GAL NGC 0.752294 0.761194
4 NGS FUC GLA SIA 0.745763 1
5 A2G GAL SIA 0.71028 0.787879
6 NAG GAL SIA SIA 0.678261 0.776119
7 NGA GAL SIA 0.657895 0.772727
8 GAL NGA GAL SIA 0.655172 0.787879
9 NAG GAL PKM 0.652174 0.776119
10 BGC GAL SIA SIA 0.65 0.776119
11 NDG GAL SIA SIA 0.649573 0.753623
12 BGC GAL GLA NGA GAL SIA 0.642276 0.787879
13 GAL SIA NGA GAL SIA 0.641026 0.787879
14 BGC GAL SIA NGA GAL SIA 0.634146 0.787879
15 NAG FUC GAL SIA 0.633333 0.787879
16 GLC GAL NGC 0.617391 0.731343
17 GAL NAG FUC GAL SIA 0.616 0.787879
18 NAG GAL NAG GAL SIA 0.598425 0.776119
19 GAL NGA GAL SIA SIA 0.596899 0.776119
20 MAG FUC GAL SIA 0.593496 0.761194
21 GAL SIA NGA GAL SIA SIA 0.589147 0.776119
22 2FG SIA 0.583333 0.714286
23 BGC GAL SIA NGA GAL 0.578125 0.787879
24 NAG 2FG SIA 0.571429 0.742857
25 GAL SIA SIA 0.568965 0.776119
26 NGA POL GAL NGC AZI 0.565891 0.666667
27 BGC GAL SIA NAG 0.563492 0.787879
28 GAL SIA NGA GAL 0.560976 0.776119
29 SIA GAL NGA GAL 0.560976 0.787879
30 MBG NGC 0.558559 0.720588
31 GAL 5N6 0.548673 0.761194
32 GAL SIA NGA 0.541667 0.787879
33 BGC GAL NAG GAL SIA 0.533835 0.776119
34 BGC GAL SIA NGA GAL FUC 0.532374 0.787879
35 NAG GAL 5N6 0.531746 0.764706
36 BGC GAL SIA 0.528926 0.746269
37 Z3Q GAL 5N6 0.526718 0.706667
38 BGC 16C GAL SIA 0.524138 0.684211
39 GAL NAG GAL SIA 0.52381 0.776119
40 BGC CEQ GAL SLB NGA GAL SIA SIA 0.52027 0.706667
41 BGC GAL SIA NGA SIA 0.517986 0.776119
42 BGC 18C GAL SIA 0.517007 0.684211
43 GAL SIA 0.473214 0.731343
44 SIA CMO 0.456311 0.691176
45 CEQ BGC NGA GAL SIA SIA 0.454545 0.679487
46 NAG G6S 0.445455 0.939394
47 BGC 18C GAL SIA NGA GAL 0.437126 0.684211
48 NAG SIA 0.425 0.728571
49 SIA SIA 0.415254 0.761194
50 SLB SIA SIA 0.411765 0.761194
51 SIA SIA SIA SIA SIA SIA SIA 0.411765 0.761194
52 SLB SIA SIA SIA 0.411765 0.761194
53 SLB SIA SIA SIA SIA 0.411765 0.761194
54 C4W NAG FUC BMA MAN NAG GAL SIA 0.409938 0.716216
55 SIA SIA SIA 0.406504 0.761194
56 MNA 0.40566 0.676471
57 NAG GAL GAL 0.405405 0.681818
58 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.403509 0.716216
Similar Ligands (3D)
Ligand no: 1; Ligand: NGS 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 : 4LKK; Ligand: 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: 4lkk.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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