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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:601;
A:602;
B:501;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SIA GAL A:603;
Valid;
none;
Kd = 0.33 uM
454.405 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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4N62 - SIA GAL NGS n/a n/a
2 4BSH - SIA GAL n/a n/a
3 4BSB - SIA GAL NAG n/a n/a
4 4LN8 - SIA NAG GAL GAL n/a n/a
5 4BSD - SIA GAL NAG n/a n/a
6 4LKK Kd = 0.33 uM SIA GAL n/a n/a
7 5T6S - 75U C22 H25 Br N2 O3 S CCOC(=O)c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4N62 - SIA GAL NGS n/a n/a
2 4BSH - SIA GAL n/a n/a
3 4BSB - SIA GAL NAG n/a n/a
4 4LN8 - SIA NAG GAL GAL n/a n/a
5 4BSD - SIA GAL NAG n/a n/a
6 4LKK Kd = 0.33 uM SIA GAL n/a n/a
7 5T6S - 75U C22 H25 Br N2 O3 S CCOC(=O)c1....
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; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL 1 1
2 GAL SIA 0.714286 0.960784
3 SIA GAL NAG GAL 0.693878 0.943396
4 SIA 2FG 0.689655 0.890909
5 NAG SIA GAL 0.632653 0.924528
6 GAL NGA GAL SIA 0.631068 0.943396
7 SIA GAL NAG 0.63 0.909091
8 NGA GAL SIA 0.622449 0.924528
9 SIA GAL A2G 0.622449 0.924528
10 BGC SIA GAL 0.616162 0.960784
11 SIA GAL GLC 0.616162 0.960784
12 GAL BGC SIA 0.616162 0.960784
13 BGC GAL SIA 0.616162 0.960784
14 GLA GLC SIA 0.616162 0.960784
15 SIA GAL BGC 0.616162 0.960784
16 SIA 2FG NAG 0.613861 0.859649
17 SIA SIA GAL 0.612245 0.907407
18 SIA GAL NDG SIA 0.59434 0.909091
19 SIA GAL NGA 0.594059 0.924528
20 NGC MBG 0.585106 0.90566
21 NAG GAL NGC 0.575472 0.924528
22 SIA GAL NGS 0.574074 0.731343
23 SIA GAL NGA GAL 0.570093 0.924528
24 GAL SIA NGA GAL 0.570093 0.924528
25 GAL SIA NGA GAL SIA 0.570093 0.924528
26 SIA GAL NAG SIA 0.564815 0.943396
27 SIA GLA NAG FUC 0.54955 0.924528
28 SIA GAL NAG FUC 0.54955 0.924528
29 FUC NDG GAL SIA 0.54955 0.924528
30 NAG FUC SIA GAL 0.54955 0.924528
31 SIA GAL NDG FUC 0.54955 0.924528
32 NDG FUC SIA GAL 0.54955 0.924528
33 BGC SIA SIA GAL 0.539823 0.907407
34 SIA SIA GLA BGC 0.539823 0.907407
35 SIA NAG GAL 0.537736 0.909091
36 SIA GAL MAG FUC 0.535714 0.888889
37 SIA NAG 0.53125 0.909091
38 SIA GAL BGC NGA 0.530973 0.924528
39 GAL BGC SIA NGA 0.530973 0.924528
40 BGC GAL SIA NGA 0.530973 0.924528
41 BGC GAL SIA SIA GAL NGA 0.525862 0.924528
42 BGC GAL SIA NGA GAL SIA 0.525862 0.924528
43 MNA 0.52439 0.849057
44 GAL NGA GAL BGC SIA 0.521368 0.924528
45 SIA GAL BGC NGA GAL 0.521368 0.924528
46 BGC GAL SIA NGA GAL 0.521368 0.924528
47 GAL NGA SIA GAL BGC 0.521368 0.924528
48 4U2 0.519231 0.90566
49 NAG GAL SIA 0.514019 0.943396
50 MN0 GAL GLC 0.514019 0.923077
51 GAL TNR SIA 0.508929 0.909091
52 NGC GAL NGA POL AZI 0.508475 0.753846
53 SIA SIA GAL NGA GAL SIA 0.508333 0.907407
54 SLT 0.504762 0.941176
55 SIA SIA GAL NGA GAL 0.504132 0.907407
56 SIA GLA NGS FUC 0.504132 0.731343
57 SIA SIA 0.489583 0.888889
58 SLB SIA 0.489583 0.888889
59 SIA NAG GAL GAL 0.486726 0.943396
60 SLB SIA SIA 0.484536 0.888889
61 SIA SIA SIA SIA SIA SIA SIA 0.484536 0.888889
62 SIA GAL SIA GLC NGA 0.472441 0.907407
63 SIA GAL SIA BGC NGA 0.472441 0.907407
64 GAL NAG SIA GAL 0.470085 0.943396
65 SIA SIA SIA 0.460784 0.888889
66 4U1 0.459459 0.924528
67 4U0 0.45045 0.960784
68 SIA GAL BGC 16C 0.448529 0.806452
69 BGC 18C GAL SIA 0.442029 0.806452
70 SIA WIA 0.441176 0.892857
71 SIA GAL NAG GAL GLC 0.44 0.943396
72 BGC GAL NAG SIA GAL 0.44 0.943396
73 SIA GAL NAG GAL BGC 0.44 0.943396
74 SLB 0.435294 0.86
75 SIA 0.435294 0.86
76 CNP 0.428571 0.796296
77 BGC GAL CEQ SLB NGA GAL SIA SIA 0.425532 0.777778
78 MN0 0.422222 0.849057
79 SIA GAL SIA BGC NGA CEQ 0.41844 0.769231
80 MUS 0.416667 0.793103
81 NXD 0.410526 0.789474
82 SID 0.404255 0.781818
83 BND 0.401961 0.803571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LKK; Ligand: SIA GAL; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 4lkk.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5USZ SKE 2.76817
2 4UX9 ANP 4.7619
3 6GBX S77 4.7619
4 5ZM4 9FU 4.90196
5 3AQV TAK 5.35714
6 2A92 NAI 5.35714
7 4WNK 453 5.35714
8 5N87 N66 5.43131
9 1K2V DEF 5.95238
10 3WG6 NDP 5.95238
11 4ZW3 4S9 6.54762
12 4WB6 ATP 6.54762
13 4R5Z SIN 7.7381
14 5JGL SAM 8.33333
15 3VNM SDD 8.92857
16 1OFD FMN 10.119
17 4A8T PAO 11.3095
18 4BCM T7Z 11.9048
19 3GC0 AMP 11.9048
20 3SLS ANP 11.9048
21 1SC6 NAD 12.5
22 2Q3O FMN 12.7389
23 2W68 SIA GAL BGC 13.8462
24 1Q3Q ANP 14.2857
25 3NUG NAD 17.2619
26 1ADO 13P 25.5952
27 5E65 5N6 GAL 40.9639
28 5E62 Z3Q GAL 5N6 42.953
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