Receptor
PDB id Resolution Class Description Source Keywords
4LN8 2.5 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF HEMAGGLUTININ FROM A H7N9 INFLUENZA (A/SHANGHAI/2/2013) IN COMPLEX WITH LSTB INFLUENZA A VIRUS RECEPTOR SPECIFICITY VIRAL PROTEIN
Ref.: STRUCTURAL ANALYSIS OF THE HEMAGGLUTININ FROM THE R 2013 H7N9 INFLUENZA VIRUS. J.VIROL. V. 87 12433 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG B:500;
D:500;
F:500;
L:500;
J:500;
H:500;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
CA G:408;
E:410;
K:408;
A:412;
C:411;
I:407;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
NAG NAG FUC BMA M:1;
P:1;
S:1;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
n/a n/a
NAG NAG BMA N:1;
V:1;
X:1;
Z:1;
T:1;
Q:1;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
570.545 n/a O=C(N...
NAG SIA U:1;
 Valid;
 none;
 submit data
479.459 n/a O=C(N...
NAG GAL SIA R:1;
Y:1;
 Valid;
Valid;
 none;
none;
 submit data
673.598 n/a O=C(N...
GAL NAG GAL SIA O:1;
A:1;
W:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
835.739 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LKK 2.49 Å NON-ENZYME: OTHER THE STRUCTURE OF HEMAGGLUTININ L226Q MUTANT (H3 NUMBERING) F AVIAN-ORIGIN H7N9 INFLUENZA VIRUS (A/ANHUI/1/2013) IN COMPLH UMAN RECEPTOR ANALOG 6'SLNLN INFLUENZA A VIRUS HOMOTRIMER VIRUS ATTACHMENT MEMBRANE FUSION VIRAL PROTEIN
Ref.: STRUCTURES AND RECEPTOR BINDING OF HEMAGGLUTININS F HUMAN-INFECTING H7N9 INFLUENZA VIRUSES SCIENCE V. 342 243 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4N62 - NGS GAL SIA n/a n/a
2 4BSH - GAL SIA n/a n/a
3 6IDB - NAG GAL SIA n/a n/a
4 4BSB - NAG GAL SIA n/a n/a
5 4LN8 - NAG SIA n/a n/a
6 4BSD - NAG GAL SIA n/a n/a
7 4LKK Kd = 0.33 uM GAL SIA n/a n/a
8 5T6S - 75U C22 H25 Br N2 O3 S CCOC(=O)c1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4N62 - NGS GAL SIA n/a n/a
2 4BSH - GAL SIA n/a n/a
3 6IDB - NAG GAL SIA n/a n/a
4 4BSB - NAG GAL SIA n/a n/a
5 4LN8 - NAG SIA n/a n/a
6 4BSD - NAG GAL SIA n/a n/a
7 4LKK Kd = 0.33 uM GAL SIA n/a n/a
8 5T6S - 75U C22 H25 Br N2 O3 S CCOC(=O)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 SIA; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG SIA 1 1
2 GAL SIA 0.710843 0.909091
3 SIA CMO 0.5875 0.824561
4 MNA 0.555556 0.807018
5 BGC GAL SIA 0.542857 0.892857
6 NDG GAL SIA SIA 0.531532 0.964286
7 GAL NAG GAL SIA 0.522523 0.928571
8 2FG SIA 0.510204 0.816667
9 NAG GAL SIA SIA 0.504425 0.928571
10 SIA SIA 0.484536 0.910714
11 SLB SIA SIA SIA 0.479592 0.910714
12 SLB SIA SIA SIA SIA 0.479592 0.910714
13 SLB SIA SIA 0.479592 0.910714
14 SIA SIA SIA SIA SIA SIA SIA 0.479592 0.910714
15 SIA SIA SIA 0.470588 0.910714
16 NAG GAL NAG GAL SIA 0.463415 0.928571
17 BGC GAL NAG GAL SIA 0.459677 0.928571
18 GAL SIA NGA GAL 0.456897 0.928571
19 NAG GAL 5N6 0.452991 0.912281
20 MN0 0.449438 0.807018
21 GAL SIA SIA 0.445455 0.928571
22 A2G GAL SIA 0.441441 0.910714
23 NAG GAL SIA 0.4375 0.910714
24 GAL SIA NGA 0.433628 0.910714
25 SIA GAL NGA GAL 0.432203 0.910714
26 SLB 0.430233 0.781818
27 SIA 0.430233 0.781818
28 SID 0.430108 0.745763
29 NAG 2FG SIA 0.426087 0.85
30 NGS GAL SIA 0.425 0.728571
31 CNP 0.423913 0.758621
32 NXD 0.421053 0.783333
33 GAL 5N6 0.420561 0.877193
34 GAL SIA NGA GAL SIA 0.420168 0.910714
35 GAL NGA GAL SIA 0.420168 0.910714
36 NGA GAL SIA 0.40678 0.892857
37 NAG FUC GAL SIA 0.406504 0.910714
38 MBG NGC 0.401869 0.859649
39 NAG GAL NGC 0.4 0.910714
40 MUS 0.4 0.758065
Ligand no: 2; Ligand: NAG GAL SIA; Similar ligands found: 74
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL SIA 1 1
2 NAG GAL NGC 0.905263 0.962264
3 NGS GAL SIA 0.821782 0.787879
4 A2G GAL SIA 0.783505 1
5 NAG GAL PKM 0.782178 0.981132
6 GAL NGA GAL SIA 0.75 1
7 BGC GAL SIA SIA 0.724771 0.981132
8 NAG FUC GAL SIA 0.722222 1
9 NGA GAL SIA 0.721154 0.980769
10 GAL SIA NGA GAL SIA 0.716981 1
11 NAG GAL SIA SIA 0.71028 0.981132
12 GLC GAL NGC 0.708738 0.924528
13 BGC GAL SIA NGA GAL SIA 0.705357 1
14 BGC GAL GLA NGA GAL SIA 0.699115 1
15 NDG GAL SIA SIA 0.678899 0.945455
16 NAG GAL NAG GAL SIA 0.663793 0.981132
17 GAL NGA GAL SIA SIA 0.661017 0.981132
18 MAG FUC GAL SIA 0.660714 0.962264
19 GAL NAG FUC GAL SIA 0.655172 1
20 2FG SIA 0.642857 0.892857
21 BGC GAL SIA NGA GAL 0.641026 1
22 GAL SIA NGA GAL SIA SIA 0.638655 0.981132
23 NGS FUC GLA SIA 0.633333 0.787879
24 BGC GAL SIA NAG 0.626087 1
25 SIA GAL NGA GAL 0.625 1
26 NAG 2FG SIA 0.623853 0.928571
27 MBG NGC 0.613861 0.907407
28 NGA POL GAL NGC AZI 0.613445 0.784615
29 GAL SIA SIA 0.607477 0.981132
30 GAL SIA NGA 0.605505 1
31 NAG GAL 5N6 0.605263 0.962963
32 GAL 5N6 0.601942 0.962264
33 GAL SIA NGA GAL 0.596491 0.981132
34 BGC 16C GAL SIA 0.586466 0.83871
35 BGC GAL SIA NGA GAL FUC 0.585938 1
36 BGC GAL NAG GAL SIA 0.577236 0.981132
37 BGC GAL SIA 0.576577 0.943396
38 Z3Q GAL 5N6 0.570248 0.83871
39 BGC 18C GAL SIA 0.566176 0.83871
40 BGC GAL SIA NGA SIA 0.55814 0.981132
41 BGC CEQ GAL SLB NGA GAL SIA SIA 0.546763 0.83871
42 GAL NAG GAL SIA 0.516667 0.981132
43 SIA CMO 0.505376 0.87037
44 GAL SIA 0.490385 0.924528
45 NAG GAL GAL 0.489796 0.865385
46 CEQ BGC NGA GAL SIA SIA 0.486111 0.8
47 NAG GAL 0.473118 0.865385
48 NAG GAL NAG GAL NAG GAL 0.466667 0.942308
49 NAG GAL NAG GAL 0.466667 0.923077
50 NAG GAL NAG 0.466019 0.923077
51 BGC 18C GAL SIA NGA GAL 0.464968 0.83871
52 MNA 0.447917 0.851852
53 SIA SIA 0.440367 0.962264
54 NAG SIA 0.4375 0.910714
55 SLB SIA SIA SIA SIA 0.436364 0.962264
56 SLB SIA SIA 0.436364 0.962264
57 SLB SIA SIA SIA 0.436364 0.962264
58 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.962264
59 SIA SIA SIA 0.429825 0.962264
60 NAG NAG BMA MAN NAG 0.426087 0.942308
61 NAG G6S 0.419048 0.727273
62 NAG GAL UNU 0.418182 0.90566
63 GDL NAG 0.414141 0.923077
64 WIA SIA 0.412281 0.894737
65 NDG NAG NAG NAG NAG 0.411765 0.942308
66 NAG NAG NAG NAG NAG NAG NAG NAG 0.411765 0.942308
67 NAG NAG NAG NAG NAG 0.411765 0.942308
68 NAG NAG NAG NAG NAG NAG 0.411765 0.942308
69 C4W NAG FUC BMA MAN NAG GAL SIA 0.409091 0.852459
70 NAG NAG 0.407767 0.942308
71 NAG NAG NAG TMX 0.407407 0.864407
72 NAG NAG MAN MAN MAN 0.403361 0.923077
73 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.402439 0.852459
74 NAG BMA MAN MAN MAN MAN 0.401709 0.865385
Ligand no: 3; Ligand: GAL NAG GAL SIA; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG GAL SIA 1 1
2 BGC GAL SIA 0.694444 0.962264
3 BGC GAL NAG GAL SIA 0.669421 1
4 SIA GAL NGA GAL 0.666667 0.981132
5 NAG GAL NAG GAL SIA 0.661157 1
6 NAG GAL SIA SIA 0.646552 1
7 GAL SIA NGA GAL 0.623932 1
8 BGC GAL SIA NGA GAL 0.6 0.981132
9 GAL NAG FUC GAL SIA 0.6 0.981132
10 BGC GAL GLA NGA GAL SIA 0.6 0.981132
11 NAG GAL 5N6 0.591667 0.981481
12 GAL NGA GAL SIA 0.583333 0.981132
13 GAL SIA NGA GAL SIA 0.583333 0.981132
14 GAL SIA 0.567308 0.943396
15 NDG GAL SIA SIA 0.565574 0.963636
16 A2G GAL SIA 0.560345 0.981132
17 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.555556 0.963636
18 BGC GAL SIA NGA GAL SIA 0.542636 0.981132
19 GAL SIA NGA 0.537815 0.981132
20 GAL SIA NGA GAL SIA SIA 0.526316 0.962963
21 NGS GAL SIA 0.52381 0.776119
22 NAG SIA 0.522523 0.928571
23 GAL NGA GAL SIA SIA 0.522388 0.962963
24 NAG GAL SIA 0.516667 0.981132
25 2FG SIA 0.508929 0.877193
26 NGA GAL SIA 0.508065 0.962264
27 BGC GAL SIA NGA GAL FUC 0.507143 0.981132
28 NAG 2FG SIA 0.504065 0.912281
29 GAL SIA SIA 0.5 0.962963
30 BGC GAL SIA NAG 0.5 0.981132
31 C4W NAG FUC BMA MAN NAG GAL SIA 0.5 0.868852
32 NGS FUC GLA SIA 0.5 0.776119
33 NAG FUC GAL SIA 0.492308 0.981132
34 GAL 5N6 0.491379 0.944444
35 BGC GAL SIA SIA 0.484848 0.962963
36 GAL NAG GAL 0.481132 0.849057
37 MAG FUC GAL SIA 0.480916 0.944444
38 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.478261 0.868852
39 NAG GAL NGC 0.476562 0.944444
40 GAL NAG FUC GAL 0.473214 0.867925
41 SIA CMO 0.465347 0.854545
42 A2G THR ALA PRO GLY GLY NAG SIA 0.460606 0.768116
43 GLC GAL NGC 0.460317 0.907407
44 NGA POL GAL NGC AZI 0.459854 0.772727
45 GAL NAG GAL NAG GAL 0.459459 0.90566
46 GAL NGA A2G 0.45283 0.90566
47 BGC GAL SIA NGA SIA 0.451389 0.962963
48 BGC 18C GAL SIA NGA GAL 0.451219 0.854839
49 MNA 0.441176 0.836364
50 BGC CEQ GAL SLB NGA GAL SIA SIA 0.43871 0.825397
51 BGC GAL NAG GAL 0.4375 0.849057
52 MBG NGC 0.436975 0.890909
53 Z3Q GAL 5N6 0.434783 0.825397
54 BGC GAL GLA NGA GAL 0.434783 0.849057
55 GLA NAG GAL FUC 0.434783 0.867925
56 NAG GAL PKM 0.424242 0.962963
57 WIA SIA 0.420168 0.912281
58 BGC GAL NGA GAL 0.419643 0.849057
59 BGC 16C GAL SIA 0.412903 0.854839
60 BMA MAN NAG 0.410714 0.849057
61 SIA SIA 0.410256 0.944444
62 1GN ACY GAL 1GN BGC ACY GAL BGC 0.409836 0.90566
63 GAL NAG GAL FUC FUC 0.408333 0.886792
64 A2G GAL 0.407767 0.849057
65 BGC 18C GAL SIA 0.407643 0.854839
66 SIA SIA SIA SIA SIA SIA SIA 0.40678 0.944444
67 SLB SIA SIA 0.40678 0.944444
68 SLB SIA SIA SIA 0.40678 0.944444
69 SLB SIA SIA SIA SIA 0.40678 0.944444
70 GAL GLA 0.40625 0.622642
71 SIA SIA SIA 0.401639 0.944444
72 GLY PRO ALA THR PRO ALA PRO A2G SIA 0.4 0.768116
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG SIA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: NAG GAL SIA; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GLC GAL SIA 0.9303
2 GAL BGC SIA 0.8989
Ligand no: 3; Ligand: GAL NAG GAL SIA; 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 : 4LKK; Ligand: 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: 4lkk.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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