Receptor
PDB id Resolution Class Description Source Keywords
6CFG 2.32 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE A/VIETNAM/1203/2004 (H5N1) INFLUENZ HEMAGGLUTININ IN COMPLEX WITH SMALL MOLECULE JNJ4796 INFLUENZA A VIRUS (A/VIET NAM/1203/200ORGANISM_TAXID: 284218 GLYCOPROTEIN ECTODOMAIN N-GLYCOSYLATION VIRAL PROTEIN
Ref.: A SMALL-MOLECULE FUSION INHIBITOR OF INFLUENZA VIRU ORALLY ACTIVE IN MICE. SCIENCE V. 363 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:404;
A:403;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG D:1;
C:1;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
PEG B:204;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
EZ7 B:201;
Valid;
none;
submit data
537.572 C28 H27 N9 O3 CC(=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: EZ7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EZ7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EZ7; 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 : 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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