Receptor
PDB id Resolution Class Description Source Keywords
3ZNL 2.5 Å NON-ENZYME: TOXIN_VIRAL H5 HAEMAGGLUTININ IN COMPLEX WITH 6-O-SULFO-SIALYL-LEWIS X ( LEWIS X) INFLUENZA A VIRUS VIRAL PROTEIN SIALIC ACID GLYCOPROTEIN VIRUS RECEPTOR SUSIALOSIDE FUCOSYLATED SIALOSIDE SULFATION FUCOSYLATION FLU SIALYLLACTOSAMINE
Ref.: RECOGNITION OF SULPHATED AND FUCOSYLATED RECEPTOR S BY A/VIETNAM/1194/2004 (H5N1) INFLUENZA VIRUS. VIRUS RES. V. 178 12 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG F:1154;
E:1165;
B:1154;
A:1165;
E:1023;
A:1023;
C:1023;
C:1165;
D:1154;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
EPE D:1164;
B:1164;
F:1164;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
NGS FUC GLA SIA H:1;
G:1;
I:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
898.795 n/a S(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BH1 2.15 Å NON-ENZYME: TOXIN_VIRAL H5 (TYTY) INFLUENZA VIRUS HAEMAGGLUTININ IN COMPLEX WITH AVI RECEPTOR ANALOGUE 3'-SLN INFLUENZA A VIRUS VIRAL PROTEIN N-GLYCOSYLATION VIRUS RECEPTOR BIRD FLU
Ref.: RECEPTOR BINDING BY A FERRET-TRANSMISSIBLE H5 AVIAN INFLUENZA VIRUS NATURE V. 497 392 2013
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 4BH3 Kd = 12 mM NAG GAL SIA n/a n/a
2 4CQW - NAG GAL SIA n/a n/a
3 4BH0 Kd = 21 mM GAL SIA n/a n/a
4 3ZNL - NGS FUC GLA SIA n/a n/a
5 1JSO - SIA C11 H19 N O9 CC(=O)N[C@....
6 3ZP2 - GAL SIA n/a n/a
7 6VMZ - R3P C15 H20 Cl2 N2 O CC(C)N1CCC....
8 4CQY - NAG GAL SIA n/a n/a
9 4BGX Kd = 17 mM GAL SIA n/a n/a
10 4CQR - GAL SIA n/a n/a
11 4BH4 Kd = 32 mM NAG GAL SIA n/a n/a
12 1JSN - NAG GAL SIA n/a n/a
13 4CQX - NAG GAL SIA n/a n/a
14 4BH1 Kd = 1.1 mM NAG GAL SIA n/a n/a
15 6CFG - EZ7 C28 H27 N9 O3 CC(=O)Nc1c....
16 4KDO - SIA C11 H19 N O9 CC(=O)N[C@....
17 3ZNM - NAG FUC GLA SIA n/a n/a
18 4KDN - SIA C11 H19 N O9 CC(=O)N[C@....
19 4CQU - GAL SIA n/a n/a
20 5AJM - NAG GAL SIA n/a n/a
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 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 3UBQ - NAG GAL SIA n/a n/a
26 3UBE - SIA C11 H19 N O9 CC(=O)N[C@....
27 3UBJ - GAL SIA n/a n/a
28 5VMF Kd = 0.305 uM NAG GAL SIA n/a n/a
29 5VMC - NAG GAL SIA n/a n/a
30 5VMG - NAG GAL SIA n/a n/a
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 FUC GLA SIA; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 NGS FUC GLA SIA 1 1
2 NAG FUC GAL SIA 0.840708 0.787879
3 NGS GAL SIA 0.745763 1
4 GAL NAG FUC GAL SIA 0.739837 0.787879
5 MAG FUC GAL SIA 0.733333 0.761194
6 A2G GAL SIA 0.681035 0.787879
7 NAG GAL SIA SIA 0.666667 0.776119
8 NAG GAL SIA 0.633333 0.787879
9 NGA GAL SIA 0.620968 0.772727
10 GAL SIA NGA GAL SIA 0.606299 0.787879
11 NDG GAL SIA SIA 0.601562 0.753623
12 GAL NGA GAL SIA 0.59375 0.787879
13 BGC GAL SIA SIA 0.590909 0.776119
14 NAG GAL NGC 0.585938 0.761194
15 GAL SIA NGA GAL SIA SIA 0.583942 0.776119
16 BGC GAL GLA NGA GAL SIA 0.573529 0.787879
17 GAL NGA GAL SIA SIA 0.568345 0.776119
18 NAG 2FG SIA 0.566929 0.742857
19 BGC GAL SIA NGA GAL SIA 0.566176 0.787879
20 BGC GAL SIA NGA GAL FUC 0.5625 0.787879
21 SIA GAL NGA GAL 0.545455 0.787879
22 GAL SIA NGA GAL 0.545455 0.776119
23 GAL SIA SIA 0.539683 0.776119
24 2FG SIA 0.537815 0.714286
25 GLC GAL NGC 0.534884 0.731343
26 BGC GAL SIA NGA GAL 0.528571 0.787879
27 NGA POL GAL NGC AZI 0.51773 0.666667
28 MAG SGA FUC 0.516667 0.954545
29 NAG GAL PKM 0.507463 0.776119
30 MBG NGC 0.504065 0.720588
31 GAL SIA NGA 0.503817 0.787879
32 Z3Q GAL 5N6 0.503546 0.706667
33 NAG GAL NAG GAL SIA 0.503497 0.776119
34 BGC CEQ GAL SLB NGA GAL SIA SIA 0.5 0.706667
35 GAL NAG GAL SIA 0.5 0.776119
36 GAL 5N6 0.496 0.761194
37 BGC GAL SIA NAG 0.492857 0.787879
38 BGC GAL SIA 0.492424 0.746269
39 BGC GAL NAG GAL SIA 0.489655 0.776119
40 BGC 16C GAL SIA 0.484076 0.684211
41 BGC 18C GAL SIA 0.477987 0.684211
42 BGC GAL SIA NGA SIA 0.476821 0.776119
43 GAL SIA 0.45082 0.731343
44 NAG GAL 5N6 0.443662 0.764706
45 NAG FUC GAL 0.440678 0.69697
46 MAG FUC SGA 0.433071 0.940298
47 CEQ BGC NGA GAL SIA SIA 0.430303 0.679487
48 C4W NAG FUC BMA MAN NAG GAL SIA 0.422619 0.716216
49 BGC 18C GAL SIA NGA GAL 0.41573 0.684211
50 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.41573 0.716216
51 SIA CMO 0.408696 0.691176
52 NAG GAL FUC FUC 0.403226 0.712121
53 NDG FUC GAL FUC 0.403226 0.712121
Similar Ligands (3D)
Ligand no: 1; Ligand: NGS FUC GLA SIA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAG FUC GLA SIA 0.9290
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BH1; Ligand: 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: 4bh1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BH1; Ligand: 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: 2) in the query (biounit: 4bh1.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4BH1; Ligand: 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: 3) in the query (biounit: 4bh1.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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