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Receptor
PDB id Resolution Class Description Source Keywords
5T0B 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF H6 HEMAGGLUTININ G225D MUTANT FROM TAIW H6N1 INFLUENZA VIRUS IN COMPLEX WITH 6'-SLN H6N1 SUBTYPE INFLUENZA VIRUS HEMAGGLUTININ HA TAIWAN (2013) H6N1 RECESPECIFICITY IMMUNE SYSTEM
Ref.: A SINGLE MUTATION IN TAIWANESE H6N1 INFLUENZA HEMAG SWITCHES BINDING TO HUMAN-TYPE RECEPTORS. EMBO MOL MED V. 9 1314 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIA GAL NAG A:403;
 Valid;
 none;
 submit data
657.599 n/a O=C(N...
NAG E:402;
A:402;
E:401;
F:201;
A:401;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T0B 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF H6 HEMAGGLUTININ G225D MUTANT FROM TAIW H6N1 INFLUENZA VIRUS IN COMPLEX WITH 6'-SLN H6N1 SUBTYPE INFLUENZA VIRUS HEMAGGLUTININ HA TAIWAN (2013) H6N1 RECESPECIFICITY IMMUNE SYSTEM
Ref.: A SINGLE MUTATION IN TAIWANESE H6N1 INFLUENZA HEMAG SWITCHES BINDING TO HUMAN-TYPE RECEPTORS. EMBO MOL MED V. 9 1314 2017
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4XKF - SIA GAL NAG n/a n/a
2 5BR6 - SIA GAL NAG n/a n/a
3 4XKG - SIA GAL n/a n/a
4 4XKE - SIA GAL NAG n/a n/a
5 5T0E - SIA GAL n/a n/a
6 5T0B - SIA GAL NAG n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4XKF - SIA GAL NAG n/a n/a
2 5BR6 - SIA GAL NAG n/a n/a
3 4XKG - SIA GAL n/a n/a
4 4XKE - SIA GAL NAG n/a n/a
5 5T0E - SIA GAL n/a n/a
6 5T0B - SIA GAL NAG n/a n/a
50% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1RVZ - SIA GAL NAG n/a n/a
2 1RVX - SIA GAL NAG n/a n/a
3 1RV0 - NDG C8 H15 N O6 CC(=O)N[C@....
4 1RVT - SIA GAL n/a n/a
5 4BH3 Kd = 12 mM SIA GAL NAG n/a n/a
6 4CQW - SIA GAL NAG n/a n/a
7 4BH0 Kd = 17 mM SIA GAL NAG n/a n/a
8 3ZNL - SIA GLA NGS FUC n/a n/a
9 1JSO - SIA C11 H19 N O9 CC(=O)N[C@....
10 3ZP2 - SIA GAL n/a n/a
11 4CQY - SIA GAL NAG n/a n/a
12 4BGX Kd = 1.7 mM SIA GAL n/a n/a
13 4CQR - SIA GAL n/a n/a
14 4BH4 Kd = 32 mM SIA GAL NAG n/a n/a
15 1JSN - SIA GAL NAG n/a n/a
16 4CQX - SIA GAL NAG n/a n/a
17 4BH1 Kd = 1.1 mM SIA GAL NAG n/a n/a
18 4KDO - SIA C11 H19 N O9 CC(=O)N[C@....
19 3ZNM - SIA GLA NAG FUC n/a n/a
20 4KDN - SIA C11 H19 N O9 CC(=O)N[C@....
21 4CQU - SIA GAL n/a n/a
22 5AJM - SIA GAL NAG n/a n/a
23 4D00 - SIA GAL NAG n/a n/a
24 5TH1 - SIA GAL NAG n/a n/a
25 4CYZ - SIA GAL NAG n/a n/a
26 5TGU - SIA GAL NAG n/a n/a
27 3UBQ - SIA GAL n/a n/a
28 3UBE - NAG SIA GAL n/a n/a
29 3UBJ - SIA GAL n/a n/a
30 4N62 - SIA GAL NGS n/a n/a
31 4BSH - SIA GAL n/a n/a
32 4BSB - SIA GAL NAG n/a n/a
33 4LN8 - SIA NAG GAL GAL n/a n/a
34 4BSD - SIA GAL NAG n/a n/a
35 4LKK Kd = 0.33 uM SIA GAL n/a n/a
36 5T6S - 75U C22 H25 Br N2 O3 S CCOC(=O)c1....
37 1JSH - SIA GAL n/a n/a
38 1JSI - SIA GAL NAG GAL GLC n/a n/a
39 5XL7 - SIA GAL NAG n/a n/a
40 5XL6 - SIA C11 H19 N O9 CC(=O)N[C@....
41 5XLC - SIA C11 H19 N O9 CC(=O)N[C@....
42 5XL3 - SIA C11 H19 N O9 CC(=O)N[C@....
43 5XL4 - SIA C11 H19 N O9 CC(=O)N[C@....
44 5XLD - SIA GAL NAG n/a n/a
45 5VTY - SIA GAL n/a n/a
46 5VTR - SIA GAL NAG n/a n/a
47 5VTV - SIA GAL n/a n/a
48 5VU4 - SIA GAL n/a n/a
49 4WE5 - NAG NAG BMA n/a n/a
50 6BKQ - SIA GAL n/a n/a
51 5VTW - SIA C11 H19 N O9 CC(=O)N[C@....
52 6BKT - SIA GAL NAG n/a n/a
53 6AOS - SIA GAL NAG n/a n/a
54 6BKS - SIA C11 H19 N O9 CC(=O)N[C@....
55 6AOT - SIA GAL n/a n/a
56 6AOV - SIA GAL NAG GAL NAG n/a n/a
57 6BKR - SIA GAL NAG n/a n/a
58 3EYK - EYK C10 H14 O2 CC(C)(C)c1....
59 5VMF Kd = 0.305 uM SIA GAL NAG n/a n/a
60 5VMC - SIA GAL NAG n/a n/a
61 5VMG - SIA GAL n/a n/a
62 4XKF - SIA GAL NAG n/a n/a
63 5BR6 - SIA GAL NAG n/a n/a
64 4XKG - SIA GAL n/a n/a
65 4XKE - SIA GAL NAG n/a n/a
66 5T0E - SIA GAL n/a n/a
67 5T0B - SIA GAL NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL NAG; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL NAG 1 1
2 GAL BGC SIA 0.752475 0.909091
3 NAG SIA GAL 0.752475 0.945455
4 GLA GLC SIA 0.752475 0.909091
5 BGC SIA GAL 0.752475 0.909091
6 SIA GAL BGC 0.752475 0.909091
7 SIA GAL GLC 0.752475 0.909091
8 BGC GAL SIA 0.752475 0.909091
9 SIA GAL NDG SIA 0.738318 1
10 SIA GAL A2G 0.72549 0.945455
11 NGA GAL SIA 0.72549 0.945455
12 SIA GAL NAG GAL 0.71028 0.963636
13 NAG GAL NGC 0.688073 0.945455
14 SIA GAL NGS 0.684685 0.753623
15 GAL SIA NGA GAL SIA 0.666667 0.945455
16 SIA SIA GLA BGC 0.66087 0.928571
17 BGC SIA SIA GAL 0.66087 0.928571
18 SIA GAL NAG SIA 0.660714 0.963636
19 GAL SIA 0.659794 0.909091
20 BGC GAL SIA SIA GAL NGA 0.65812 0.945455
21 BGC GAL SIA NGA GAL SIA 0.65812 0.945455
22 NDG FUC SIA GAL 0.643478 0.945455
23 SIA GAL NDG FUC 0.643478 0.945455
24 NAG FUC SIA GAL 0.643478 0.945455
25 SIA GLA NAG FUC 0.643478 0.945455
26 SIA GAL NAG FUC 0.643478 0.945455
27 FUC NDG GAL SIA 0.643478 0.945455
28 MN0 GAL GLC 0.642202 0.909091
29 SIA GAL 0.63 0.909091
30 SIA GAL MAG FUC 0.62931 0.910714
31 GAL NGA GAL SIA 0.622807 0.963636
32 4U2 0.62037 0.927273
33 SLT 0.62037 0.890909
34 SIA 2FG 0.607843 0.847458
35 SIA SIA GAL NGA GAL 0.604839 0.928571
36 BGC GAL SIA NGA GAL 0.598361 0.945455
37 GAL NGA SIA GAL BGC 0.598361 0.945455
38 GAL NGA GAL BGC SIA 0.598361 0.945455
39 SIA GAL BGC NGA GAL 0.598361 0.945455
40 SIA SIA GAL NGA GAL SIA 0.596774 0.928571
41 NGC MBG 0.596154 0.892857
42 SIA NAG GAL 0.59292 1
43 SIA GLA NGS FUC 0.592 0.753623
44 NGC GAL NGA POL AZI 0.585366 0.776119
45 BGC GAL SIA NGA 0.583333 0.945455
46 SIA GAL BGC NGA 0.583333 0.945455
47 GAL BGC SIA NGA 0.583333 0.945455
48 SIA GAL NGA GAL 0.581197 0.945455
49 GAL SIA NGA GAL 0.581197 0.945455
50 SIA 2FG NAG 0.578947 0.881356
51 SIA SIA GAL 0.576577 0.928571
52 SIA GAL NGA 0.561404 0.945455
53 SIA GAL BGC 16C 0.539568 0.887097
54 BGC GAL CEQ SLB NGA GAL SIA SIA 0.535211 0.8
55 BGC 18C GAL SIA 0.531915 0.887097
56 SIA GAL SIA BGC NGA 0.522388 0.928571
57 SIA GAL SIA GLC NGA 0.522388 0.928571
58 NAG GAL SIA 0.516949 0.963636
59 SIA GAL NAG GAL GLC 0.503817 0.963636
60 SIA GAL NAG GAL BGC 0.503817 0.963636
61 BGC GAL NAG SIA GAL 0.503817 0.963636
62 SIA NAG GAL GAL 0.491935 0.963636
63 NAG NAG BMA BMA 0.490741 0.946429
64 NAG BMA 0.489583 0.872727
65 GAL NAG SIA GAL 0.488189 0.963636
66 GAL TNR SIA 0.488 0.964286
67 SIA GAL SIA BGC NGA CEQ 0.486301 0.846154
68 NAG NAG BMA MAN 0.473214 0.945455
69 4U0 0.471074 0.909091
70 4U1 0.467213 0.945455
71 NAG NDG BMA 0.457944 0.945455
72 NAG NAG BMA 0.457944 0.945455
73 SIA NAG 0.451327 0.964286
74 BGC 18C GAL NGA SIA GAL 0.447205 0.887097
75 NAG NAG 0.441176 0.927273
76 NAG NDG 0.441176 0.927273
77 MNA 0.434343 0.807018
78 SLB SIA 0.428571 0.910714
79 SIA SIA 0.428571 0.910714
80 NAG NAG NAG 0.425926 0.963636
81 NAG NAG NAG NAG 0.425926 0.963636
82 SLB SIA SIA 0.424779 0.910714
83 SIA SIA SIA SIA SIA SIA SIA 0.424779 0.910714
84 SIA SIA SIA 0.418803 0.910714
85 SIA WIA 0.401709 0.881356
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T0B; Ligand: SIA GAL NAG; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 5t0b.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2BHZ MAL 2.77778
2 2Q3O FMN 3.3033
3 1JLX GAL A2G MBN 3.88889
4 4M1U A2G MBG 5
5 4OHU NAD 5
6 4OHU 2TK 5
7 4XWM CBI 5
8 3WCA FPS 5.55556
9 3GD4 NAD 5.55556
10 2Q4H AMP 6.66667
11 1FRB ZST 7.77778
12 1OFD FMN 8.33333
13 1OFD AKG 8.33333
14 6ER9 FAD 8.33333
15 1FHW I5P 8.52713
16 6DWI HD4 9.0535
17 4TWP AXI 10
18 3LMS GLY 10.8108
19 1R37 NAD 12.7778
20 2YOH WMJ 16.1905
21 5A1S FLC 16.8168
22 2BVE PH5 28.5714
23 5E65 5N6 GAL 44.5783
24 5E62 Z3Q GAL 5N6 44.9664
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