Receptor
PDB id Resolution Class Description Source Keywords
4WE5 2.1 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF HEMAGGLUTININ FROM A/PORT CHALMERS/ INFLUENZA VIRUS INFLUENZA A VIRUS HEMAGGLUTININ H3N2 INFLUENZA VIRUS VIRAL PROTEIN
Ref.: STRUCTURE AND RECEPTOR BINDING PREFERENCES OF RECOM HUMAN A(H3N2) VIRUS HEMAGGLUTININS. VIROLOGY V.477C 18 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:410;
A:409;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA C:1;
D:1;
 Invalid;
Valid;
 none;
Atoms found LESS than expected: % Diff = 0.025;
 submit data
570.545 n/a O=C(N...
NAG NAG E:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WE5 2.1 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF HEMAGGLUTININ FROM A/PORT CHALMERS/ INFLUENZA VIRUS INFLUENZA A VIRUS HEMAGGLUTININ H3N2 INFLUENZA VIRUS VIRAL PROTEIN
Ref.: STRUCTURE AND RECEPTOR BINDING PREFERENCES OF RECOM HUMAN A(H3N2) VIRUS HEMAGGLUTININS. VIROLOGY V.477C 18 2015
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5VTY - GAL SIA n/a n/a
2 5VTR - SIA C11 H19 N O9 CC(=O)N[C@....
3 5VTV - GAL SIA n/a n/a
4 5VU4 - GAL SIA n/a n/a
5 4WE5 - NAG NAG BMA n/a n/a
6 6BKQ - NAG GAL SIA n/a n/a
7 5VTW - SIA C11 H19 N O9 CC(=O)N[C@....
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 NAG BMA; Similar ligands found: 97
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG BMA 1 1
2 NAG NAG BMA MAN 0.88 1
3 NAG NAG NAG NAG 0.830986 0.981132
4 NAG NAG NAG NAG NAG NAG NAG 0.830986 0.981132
5 NAG NAG NAG 0.830986 0.981132
6 NAG BMA 0.80303 0.923077
7 NAG NAG BMA BMA 0.779221 0.962963
8 NAG NAG BMA MAN MAN MAN MAN 0.6875 1
9 GAL NAG GAL 0.662338 0.865385
10 MAN NAG GAL 0.649351 0.865385
11 GAL NAG GAL NAG GAL 0.621951 0.923077
12 NAG NAG BMA MAN MAN NAG NAG 0.616162 0.981132
13 NAG GAL NAG GAL NAG GAL 0.60241 0.90566
14 NAG GAL NAG GAL 0.60241 0.923077
15 NAG NAG FUL BMA MAN MAN NAG GAL 0.584906 0.981132
16 NAG GAL 0.567568 0.865385
17 NDG NAG NAG NAG NAG 0.556962 0.90566
18 NAG NAG NAG NAG NAG NAG NAG NAG 0.556962 0.90566
19 NAG NAG NAG NAG NAG NAG 0.556962 0.90566
20 NAG NAG NAG NAG NAG 0.556962 0.90566
21 TVD GAL 0.546667 0.90566
22 NAG NAG MAN MAN MAN 0.536842 0.923077
23 BGC FUC GAL NAG GAL 0.536842 0.884615
24 Z4S NAG NAG 0.522727 0.842105
25 NAG NOJ NAG 0.522727 0.910714
26 NAG NOJ NAG NAG 0.522727 0.894737
27 C4W NAG FUC BMA 0.520833 0.857143
28 BGC GAL NAG NAG GAL GAL 0.520833 0.923077
29 BGC GAL NGA 0.518072 0.865385
30 BMA MAN MAN NAG GAL NAG 0.51 0.923077
31 GDL NAG 0.506329 0.923077
32 NAG GAL GAL 0.506024 0.865385
33 NAG NAG NAG TMX 0.505747 0.774194
34 BMA MAN NAG 0.5 0.865385
35 BGC GAL NGA GAL 0.494253 0.865385
36 NAG BMA MAN MAN NAG GAL NAG GAL 0.490196 0.90566
37 NAG NAG BMA MAN NAG 0.489583 0.90566
38 MBG A2G 0.481481 0.867925
39 NAG GAL NAG 0.477273 0.923077
40 NAG NAG BMA MAN MAN NAG GAL NAG 0.476636 0.90566
41 C4W NAG FUC BMA MAN 0.47619 0.857143
42 NAG GAL BGC GAL 0.47191 0.865385
43 G2F BGC BGC BGC BGC BGC 0.469136 0.607143
44 A2G GAL 0.468354 0.865385
45 MAN BMA BMA 0.468354 0.673077
46 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.46789 0.923077
47 BGC GAL GLA NGA 0.467391 0.865385
48 NDG BMA MAN MAN NAG GAL NAG 0.46729 0.90566
49 NOK GAL 0.464286 0.859649
50 BGC GAL NAG 0.460674 0.865385
51 GAL NGA 0.457831 0.884615
52 NAG NGT NAG 0.457447 0.761905
53 BGC GAL NAG GAL 0.450549 0.865385
54 Z3Q NGA 0.450549 0.790323
55 MGC GAL 0.45 0.867925
56 BGC GAL GLA NGA GAL 0.446809 0.865385
57 GLA NAG FUC GAL 0.443299 0.903846
58 AMV NAG AMU NAG 0.443299 0.872727
59 C4W NAG FUC BMA MAN NAG GAL 0.442478 0.774194
60 NAG G6S 0.438202 0.676471
61 3QL 0.431818 0.857143
62 GAL NAG FUC GAL 0.431579 0.884615
63 NAA AMI NAA 0.43 0.695652
64 AO3 0.43 0.695652
65 MAN MAN NAG 0.428571 0.903846
66 NAG GAL FUC GLA 0.427083 0.884615
67 6Y2 0.427083 0.705882
68 NAG FUC GAL 0.426966 0.884615
69 MAN NAG 0.426829 0.865385
70 MGL GAL 0.421053 0.641509
71 A2G GAL NAG 0.419355 0.923077
72 BGC GLA GAL 0.418919 0.634615
73 NAG NGO 0.417582 0.810345
74 C4W NAG FUC BMA MAN NAG 0.417391 0.857143
75 A2G NAG 0.416667 0.923077
76 NAG BMA MAN MAN MAN MAN 0.415842 0.865385
77 UMG 0.413462 0.8
78 GAL GC2 0.413043 0.742424
79 NDG BMA MAN MAN NAG MAN MAN 0.410714 0.923077
80 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.410256 0.634615
81 GLC GLC GLC GLC BGC GLC GLC 0.410256 0.634615
82 MAN BMA BMA BMA BMA BMA BMA 0.410256 0.634615
83 C4W NAG FUC BMA MAN MAN NAG 0.409836 0.857143
84 NAG GCU NAG GCD 0.409091 0.859649
85 NDG NAG 0.406977 0.90566
86 NAG GAL FUC A2G 0.406593 0.884615
87 8VW 0.405941 0.842105
88 BDP NPO NDG BDP NDG 0.405405 0.705882
89 GAL NGA A2G 0.404494 0.923077
90 AH0 NAG 0.404255 0.827586
91 LOG GAL 0.402299 0.741935
92 GAL FUC A2G 0.402174 0.884615
93 A2G SER GAL 0.402174 0.907407
94 NAA AMI NA1 0.401869 0.685714
95 BGC FUC GAL NAG 0.4 0.884615
96 MBG NAG 0.4 0.867925
97 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.4 0.774194
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NAG BMA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAG NAG MAN 0.9101
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WE5; Ligand: NAG NAG BMA; 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: 4we5.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WE5; Ligand: NAG NAG BMA; 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: 4we5.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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