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
673.598 n/a O=C([...
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 1256 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 1068 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 (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 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 5VTW - SIA C11 H19 N O9 CC(=O)N[C@....
51 3EYK - EYK C10 H14 O2 CC(C)(C)c1....
52 4XKF - SIA GAL NAG n/a n/a
53 5BR6 - SIA GAL NAG n/a n/a
54 4XKG - SIA GAL n/a n/a
55 4XKE - SIA GAL NAG n/a n/a
56 5T0E - SIA GAL n/a n/a
57 5T0B - SIA GAL NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL NAG; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL NAG 1 1
2 NAG SIA GAL 1 1
3 NAG GAL NGC 0.905263 0.962264
4 SIA GAL BGC 0.831579 0.961538
5 SIA BGC GAL 0.831579 0.961538
6 GAL BGC SIA 0.831579 0.961538
7 GLA GLC SIA 0.831579 0.961538
8 BGC GAL SIA 0.831579 0.961538
9 BGC SIA GAL 0.831579 0.961538
10 SIA GAL GLC 0.831579 0.961538
11 4U2 0.829787 0.980769
12 SIA GAL NGS 0.821782 0.8125
13 SIA GAL A2G 0.783505 1
14 NGA GAL SIA 0.783505 1
15 GAL NGA GAL SIA 0.75 1
16 SIA GAL NGA GAL 0.75 1
17 SIA SIA GLA BGC 0.724771 0.981132
18 BGC SIA SIA GAL 0.724771 0.981132
19 SIA GAL NAG FUC 0.722222 1
20 NAG FUC SIA GAL 0.722222 1
21 NDG FUC SIA GAL 0.722222 1
22 SIA GAL NDG FUC 0.722222 1
23 SIA GLA NAG FUC 0.722222 1
24 FUC NDG GAL SIA 0.722222 1
25 GAL SIA NGA GAL SIA 0.716981 1
26 SIA GAL NAG SIA 0.71028 0.981132
27 MN0 GAL GLC 0.708738 0.924528
28 BGC GAL SIA SIA GAL NGA 0.705357 1
29 GAL BGC GAL SIA NGA SIA 0.705357 1
30 SIA GAL 0.698925 0.961538
31 NAG GAL SIA 0.692308 0.981132
32 SLT 0.686275 0.942308
33 SIA GAL NDG SIA 0.678899 0.945455
34 SIA SIA GAL NGA GAL 0.661017 0.981132
35 SIA GAL MAG FUC 0.660714 0.962264
36 SIA 2FG 0.642857 0.892857
37 GAL NGA SIA GAL BGC 0.641026 1
38 GAL NGA GAL BGC SIA 0.641026 1
39 BGC GAL SIA NGA GAL 0.641026 1
40 SIA GAL BGC NGA GAL 0.641026 1
41 SIA SIA GAL NGA GAL SIA 0.638655 0.981132
42 SIA GLA NGS FUC 0.633333 0.8125
43 4U1 0.62963 0.962264
44 SIA GAL BGC NGA 0.626087 1
45 BGC GAL SIA NGA 0.626087 1
46 GAL BGC SIA NGA 0.626087 1
47 GAL SIA NGA GAL 0.625 1
48 SIA 2FG NAG 0.623853 0.928571
49 BGC GAL SIA NGA GAL SIA 0.617188 0.852459
50 NGC MBG 0.613861 0.907407
51 NGC GAL NGA POL AZI 0.613445 0.784615
52 SIA SIA GAL 0.607477 0.981132
53 SIA GAL NGA 0.605505 1
54 5N6 GAL 0.601942 0.962264
55 SIA GAL BGC 16C 0.586466 0.83871
56 BGC GAL NAG SIA GAL 0.577236 0.981132
57 SIA GAL NAG GAL GLC 0.577236 0.981132
58 SIA GAL NAG GAL BGC 0.577236 0.981132
59 Z3Q GAL 5N6 0.570248 0.83871
60 BGC 18C GAL SIA 0.566176 0.83871
61 SIA GAL SIA BGC NGA 0.55814 0.981132
62 SIA GAL SIA GLC NGA 0.55814 0.981132
63 GAL NAG SIA GAL 0.55 0.981132
64 SIA GAL NAG GAL 0.55 0.981132
65 BGC GAL CEQ SLB NGA GAL SIA SIA 0.546763 0.866667
66 SIA NAG GAL 0.53913 0.945455
67 4U0 0.521739 0.924528
68 SIA NAG GAL GAL 0.516667 0.981132
69 SIA CMO 0.505376 0.87037
70 GAL TNR SIA 0.504132 0.962963
71 GAL SIA 0.495238 0.943396
72 MAN BMA NAG 0.489796 0.865385
73 NAG GAL GAL 0.489796 0.865385
74 GLA GAL NAG 0.489796 0.865385
75 SIA GAL SIA BGC NGA CEQ 0.486111 0.8
76 NDG GAL 0.473118 0.865385
77 GAL NDG 0.473118 0.865385
78 NLC 0.473118 0.865385
79 NAG GAL GAL NAG 0.466667 0.923077
80 GAL NAG GAL NAG GAL NAG 0.466667 0.942308
81 NAG GAL NAG 0.466019 0.923077
82 BGC 18C GAL NGA SIA GAL 0.464968 0.83871
83 MNA 0.447917 0.851852
84 SIA SIA 0.440367 0.962264
85 SLB SIA 0.440367 0.962264
86 SIA NAG 0.4375 0.910714
87 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.962264
88 SLB SIA SIA SIA SIA 0.436364 0.962264
89 SIA SIA SIA SLB 0.436364 0.962264
90 SLB SIA SIA 0.436364 0.962264
91 NAG FUC 0.43299 0.846154
92 SIA SIA SIA 0.429825 0.962264
93 G6S NAG 0.419048 0.734375
94 UNU GAL NAG 0.418182 0.90566
95 NAG NDG 0.414141 0.923077
96 NAG GDL 0.414141 0.923077
97 CBS 0.414141 0.923077
98 CBS CBS 0.414141 0.923077
99 SIA WIA 0.412281 0.894737
100 NAG BMA MAN MAN MAN MAN 0.412281 0.865385
101 NAG NAG NAG NDG 0.411765 0.942308
102 NAG NAG NAG NAG 0.411765 0.942308
103 NDG NAG NAG 0.411765 0.942308
104 NAG NAG NAG NAG NAG NAG NAG NAG 0.411765 0.942308
105 NDG NAG NAG NDG 0.411765 0.942308
106 NDG NAG NAG NAG 0.411765 0.942308
107 NAG NAG NAG NAG NDG 0.411765 0.942308
108 NAG NAG NDG 0.411765 0.942308
109 NAG NAG NAG 0.411765 0.942308
110 NAG NAG NAG NAG NDG NAG 0.411765 0.942308
111 NAG NAG NAG NAG NAG 0.411765 0.942308
112 NAG NAG NAG NAG NAG NAG 0.411765 0.942308
113 NDG NAG NAG NDG NAG 0.411765 0.942308
114 CTO 0.411765 0.942308
115 TCG 0.407407 0.864407
116 CTO TMX 0.407407 0.864407
117 MAN MAN NAG MAN NAG 0.403361 0.923077
118 NAG NAG BMA MAN MAN 0.403361 0.923077
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: 18
This union binding pocket(no: 1) in the query (biounit: 5t0b.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NFD SIA 0.03192 0.40038 1.66667
2 4RL4 PPV 0.01705 0.41972 4.71698
3 4M1U A2G MBG 0.01342 0.41955 5
4 2W68 SIA GAL BGC 0.008877 0.42655 5.12821
5 4M6G ALA ZGL 0.01744 0.41437 5.33333
6 1R6N 434 0.03113 0.40283 5.55556
7 4CNO 9PY 0.01658 0.41145 6.11111
8 3ALT MLB 0.04392 0.40505 7.64331
9 1RL4 BRR 0.02285 0.40427 7.77778
10 1Z0N BCD 0.02278 0.40046 8.33333
11 1QKQ MAN 0.03089 0.41178 8.4507
12 5FUI APY 0.02572 0.40267 9.09091
13 2GVY GLC GLC 0.02496 0.40229 9.90991
14 1PVC ILE SER GLU VAL 0.009924 0.40364 11.1111
15 3WLV AZA 0.02284 0.40428 12.2222
16 2QQC AG2 0.02851 0.402 16.9811
17 1N13 AG2 0.03039 0.40053 17.3077
18 2BVE PH5 0.03102 0.40665 28.5714
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