-->
Receptor
PDB id Resolution Class Description Source Keywords
1RVX 2.2 Å NON-ENZYME: TOXIN_VIRAL 1934 H1 HEMAGGLUTININ IN COMPLEX WITH LSTA INFLUENZA A VIRUS (A/PUERTO RICO/8/34(ORGANISM_TAXID: 211044 HEMAGGLUTININ INFLUENZA A VIRUS VIRAL PROTEIN
Ref.: THE STRUCTURE AND RECEPTOR BINDING PROPERTIES OF TH INFLUENZA HEMAGGLUTININ. SCIENCE V. 303 1838 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:3017;
A:3018;
B:3019;
C:3020;
G:3011;
G:3012;
I:3013;
J:3014;
K:3015;
L:3016;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SIA GAL NAG A:3021;
C:3024;
E:3027;
G:3030;
I:3033;
K:3036;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
657.599 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RVX 2.2 Å NON-ENZYME: TOXIN_VIRAL 1934 H1 HEMAGGLUTININ IN COMPLEX WITH LSTA INFLUENZA A VIRUS (A/PUERTO RICO/8/34(ORGANISM_TAXID: 211044 HEMAGGLUTININ INFLUENZA A VIRUS VIRAL PROTEIN
Ref.: THE STRUCTURE AND RECEPTOR BINDING PROPERTIES OF TH INFLUENZA HEMAGGLUTININ. SCIENCE V. 303 1838 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1RVZ - SIA GAL NAG n/a n/a
2 1RVX - SIA GAL NAG n/a n/a
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 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 3UBQ - SIA GAL n/a n/a
24 3UBE - NAG SIA GAL n/a n/a
25 3UBJ - SIA GAL n/a n/a
26 5VMF Kd = 0.305 uM SIA GAL NAG n/a n/a
27 5VMC - SIA GAL NAG n/a n/a
28 5VMG - SIA GAL 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: NAG; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA 1 1
2 NAG 1 1
3 A2G 1 1
4 BM3 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 4QY 0.591837 0.735849
12 BMX 0.591837 0.735849
13 16G 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NDG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 CBS CBS 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 NDG GAL 0.517857 0.888889
26 NLC 0.517857 0.888889
27 GAL NDG 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 4UZ 0.508475 0.808511
32 NAG NAG NAG NAG NDG 0.508197 0.816327
33 NDG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NDG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 CTO 0.508197 0.816327
37 NDG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NDG 0.508197 0.816327
39 NDG NAG NAG 0.508197 0.816327
40 NAG NAG NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 GAL NGA 0.491228 0.888889
46 A2G GAL 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NAG GAL 0.474576 0.888889
52 GAL NAG 0.474576 0.888889
53 NAG FUC 0.474576 0.866667
54 NAG GAL NAG 0.455882 0.833333
55 3YW 0.448276 0.930233
56 GLA GAL NAG 0.446154 0.888889
57 MAN BMA NAG 0.446154 0.888889
58 NGA GAL 0.428571 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 DR2 0.426471 0.869565
62 NAG GAL FUC 0.426471 0.869565
63 NDG GAL FUC 0.426471 0.869565
64 FUC GAL NDG 0.426471 0.869565
65 FUL GAL NAG 0.426471 0.869565
66 G6S NAG 0.426471 0.645161
67 TNR 0.42623 0.833333
68 GYU 0.42623 0.740741
69 GAL NGA A2G 0.424242 0.833333
70 NAG BDP 0.421875 0.851064
71 NAG MBG 0.419355 0.851064
72 NGA GAL BGC 0.41791 0.888889
73 NAG NDG 0.415385 0.784314
74 NAG NAG 0.415385 0.784314
75 AZC 0.415094 0.795918
76 SN5 SN5 0.412698 0.705882
77 A2G MBG 0.412698 0.851064
78 MBG A2G 0.412698 0.851064
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 NAG MAN BMA 0.411765 0.888889
82 6ZC 0.409091 0.655738
83 LEC 0.409091 0.655738
84 TCG 0.408451 0.689655
85 GAL BGC NAG GAL 0.408451 0.888889
86 NAG MAN 0.40625 0.851064
87 WOO 0.404762 0.7
88 MAN 0.404762 0.7
89 GAL 0.404762 0.7
90 BGC 0.404762 0.7
91 BMA 0.404762 0.7
92 GLA 0.404762 0.7
93 ALL 0.404762 0.7
94 GLC 0.404762 0.7
95 GXL 0.404762 0.7
96 GIV 0.404762 0.7
97 NAG AMU 0.402778 0.8
98 NAG MUB 0.402778 0.8
99 NAG A2G GAL 0.402778 0.833333
100 A2G GAL FUC 0.4 0.869565
101 FUC GLA A2G 0.4 0.869565
102 DR3 0.4 0.869565
103 A2G GLA FUC 0.4 0.869565
104 NGA GAL FUC 0.4 0.869565
105 FUC GAL A2G 0.4 0.869565
Ligand no: 2; 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 : 1RVX; Ligand: NAG; 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: 1rvx.bio1) has 1 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RVX; Ligand: NAG; 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: 1rvx.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1RVX; Ligand: NAG; 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: 1rvx.bio1) has 1 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RVX; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1rvx.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1RVX; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1rvx.bio2) has 1 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1RVX; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1rvx.bio2) has 1 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1RVX; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1rvx.bio2) has 1 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1RVX; Ligand: SIA GAL NAG; Similar sites found with APoc: 28
This union binding pocket(no: 8) in the query (biounit: 1rvx.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3ML1 MGD 3.75
2 2C5A NAD 3.75
3 2C5A GDC 3.75
4 2NYA MGD 4.28135
5 5Y1G AKB 4.28135
6 2W68 SIA GAL BGC 4.375
7 4OGN 2U5 4.7619
8 4RDN 6MD 4.79042
9 1W0O SIA 5.625
10 2YJ0 420 5.7971
11 2FKA BEF 6.20155
12 1KQF MGD 6.25
13 2HHJ 3PG 6.875
14 3TTC ADP 6.875
15 3FGZ BEF 7.03125
16 1G8S MET 7.82609
17 2P3C 3TL 9.09091
18 5T96 79J 9.375
19 4IF4 BEF 9.61539
20 3VHH VHH 10.5691
21 2P0D I3P 10.8527
22 4M73 M72 13.125
23 4M73 SAH 13.125
24 1OFD AKG 15.625
25 1OFD FMN 15.625
26 5K4W THR 21.875
27 5E62 Z3Q GAL 5N6 39.5973
28 5E65 5N6 GAL 39.759
Pocket No.: 9; Query (leader) PDB : 1RVX; Ligand: NAG; Similar sites found with APoc: 15
This union binding pocket(no: 9) in the query (biounit: 1rvx.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 5X4Q 7Z6 3.5461
2 5FVJ ACO 3.61446
3 3H2B SAH 3.94089
4 3KRO PPV 6.11621
5 3KRO IPE 6.11621
6 4Q1A UDP 6.875
7 4Q1A 2XZ 6.875
8 4R6W PC 9.375
9 5V13 JH3 9.375
10 6C7R EO4 10.4
11 1JR8 FAD 15.3846
12 1HG4 LPP 18.125
13 1OQC FAD 21.6
14 2XTS MTE 25.625
15 3GWL FAD 33.9623
Pocket No.: 10; Query (leader) PDB : 1RVX; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1rvx.bio2) has 1 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1RVX; Ligand: SIA GAL NAG; Similar sites found with APoc: 6
This union binding pocket(no: 11) in the query (biounit: 1rvx.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4B7X NAP 4.375
2 5JKG 6LF 8.03859
3 5N5S NAP 8.125
4 6FK3 PPI 10.625
5 4K2G 1OQ 11.7647
6 1YB5 NAP 13.75
Pocket No.: 12; Query (leader) PDB : 1RVX; Ligand: SIA GAL NAG; Similar sites found with APoc: 2
This union binding pocket(no: 12) in the query (biounit: 1rvx.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3AJM 4IP 3.75
2 4XTX 590 7.5
Pocket No.: 13; Query (leader) PDB : 1RVX; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1rvx.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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