Receptor
PDB id Resolution Class Description Source Keywords
1IVE 2.4 Å EC: 3.2.1.18 STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMI INFLUENZA A VIRUS (STRAIN A/TOKYO/3/19ORGANISM_TAXID: 380960 HYDROLASE (O-GLYCOSYL)
Ref.: STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRU NEURAMINIDASE. BIOCHEMISTRY V. 34 3144 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:470;
B:470;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG NAG A:472;
B:472;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN MAN MAN A:478;
B:478;
Part of Protein;
Part of Protein;
none;
none;
submit data n/a n/a n/a n/a
NAG NAG FUC BMA B:474;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG NAG FUL BMA A:474;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG NDG A:484;
B:487;
Part of Protein;
Part of Protein;
none;
none;
submit data
424.403 n/a O=C(N...
ST3 A:471;
B:471;
Valid;
Valid;
none;
none;
submit data
194.187 C9 H10 N2 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H53 1.5 Å EC: 3.2.1.18 INFLUENZA N2-TYR406ASP NEURAMINIDASE IN COMPLEX WITH BETA-NE INFLUENZA A VIRUS NEURAMINIDASE INFLUENZA VIRUS SURFACE HYDROLASE
Ref.: INFLUENZA NEURAMINIDASE OPERATES VIA A NUCLEOPHILIC MECHANISM AND CAN BE TARGETED BY COVALENT INHIBITOR NAT COMMUN V. 4 1491 2013
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
2 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
3 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
4 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
5 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
6 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
7 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
8 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
9 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
10 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
11 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
12 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
13 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4GZP Ki = 14.3 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
2 4GZT Ki = 17 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
3 4GZX - SIA C11 H19 N O9 CC(=O)N[C@....
4 4GZW Kd = 30 uM NAG SIA GAL n/a n/a
5 4GZQ - SIA C11 H19 N O9 CC(=O)N[C@....
6 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
7 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
8 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
9 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
10 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
11 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
12 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
13 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
14 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
15 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
16 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
17 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
18 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
19 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
20 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
21 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
50% Homology Family (103)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2HTQ - ZMR C12 H20 N4 O7 CC(=O)N[C@....
2 2HT5 - NDG C8 H15 N O6 CC(=O)N[C@....
3 3O9J - RP6 C14 H21 N O8 CC(=O)N[C@....
4 2HTU - BCZ C15 H28 N4 O4 CCC(CC)[C@....
5 4D8S ic50 = 0.32 uM 0HX C13 H21 N O6 CCC(CC)O[C....
6 2HTR - DAN C11 H17 N O8 CC(=O)N[C@....
7 3O9K - ETT C21 H27 N O8 Cc1ccc(cc1....
8 4M3M - 22N C14 H24 N2 O4 CCC(CC)O[C....
9 4KS4 Ki = 72 nM 1SN C19 H30 N4 O5 CC[C@H](c1....
10 4KS1 Kd = 1.5 nM 2H8 C14 H24 N2 O4 CCC(CC)O[C....
11 4MJU - 27S C16 H23 N3 O5 S CCC(CC)O[C....
12 2HT8 - G39 C14 H24 N2 O4 CCC(CC)O[C....
13 1F8E Ki = 15 uM 49A C11 H19 N3 O6 CC(=O)N[C@....
14 4MWW - G39 C14 H24 N2 O4 CCC(CC)O[C....
15 2QWG ic50 = 230 uM G28 C13 H23 N3 O5 CCN(CC)C(=....
16 1INY - EQP C10 H20 N O9 P CC(=O)N[C@....
17 1F8B Ki = 4 uM DAN C11 H17 N O8 CC(=O)N[C@....
18 1XOE ic50 = 41 nM ABX C14 H24 N2 O5 CC(C)C[C@@....
19 4MWX ic50 = 75.7 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
20 2QWC Ki = 280 uM DAN C11 H17 N O8 CC(=O)N[C@....
21 2QWJ ic50 = 0.23 uM G28 C13 H23 N3 O5 CCN(CC)C(=....
22 2QWI Ki = 2.16 uM G20 C14 H23 N5 O5 [H]/N=C(/N....
23 4MWY ic50 = 89.6 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
24 1L7G - BCZ C15 H28 N4 O4 CCC(CC)[C@....
25 1BJI ic50 = 0.002 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
26 1F8D Ki = 400 uM 9AM C11 H18 N2 O7 CC(=O)N[C@....
27 2QWE Ki = 0.033 uM GNA C12 H22 N4 O7 CC(=O)N[C@....
28 4MWQ ic50 = 0.79 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
29 1NNC - ZMR C12 H20 N4 O7 CC(=O)N[C@....
30 4MX0 ic50 = 184.7 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
31 2QWB Ki = 1820 uM SIA C11 H19 N O9 CC(=O)N[C@....
32 2QWK ic50 = 0.002 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
33 2QWF Ki = 2.16 uM G20 C14 H23 N5 O5 [H]/N=C(/N....
34 1MWE - SIA C11 H19 N O9 CC(=O)N[C@....
35 4MWR ic50 = 0.41 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
36 1L7F - BCZ C15 H28 N4 O4 CCC(CC)[C@....
37 1F8C Ki = 0.04 uM 4AM C11 H18 N2 O7 CC(=O)N[C@....
38 4MWU ic50 = 3.24 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
39 5JYY - 6PY C16 H27 N5 O9 [H]/N=C(N)....
40 2QWD Ki = 14 uM 4AM C11 H18 N2 O7 CC(=O)N[C@....
41 2QWH ic50 = 13 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
42 4WEG - DF4 C11 H16 F N O8 CC(=O)N[C@....
43 4MWV ic50 = 0.4 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
44 4DGR ic50 = 4.4 uM 3LV C20 H30 N2 O5 CCCN(CCC)C....
45 1L7H - BCZ C15 H28 N4 O4 CCC(CC)[C@....
46 4GZP Ki = 14.3 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
47 4GZT Ki = 17 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
48 4GZX - SIA C11 H19 N O9 CC(=O)N[C@....
49 4GZW Kd = 30 uM NAG SIA GAL n/a n/a
50 4GZQ - SIA C11 H19 N O9 CC(=O)N[C@....
51 1INF ic50 = 10 uM ST4 C10 H14 N4 O3 CC(=O)Nc1c....
52 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
53 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
54 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
55 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
56 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 CC(=O)N[C@....
57 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
58 1B9S ic50 = 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
59 3K37 ic50 = 2.8 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
60 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
61 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
62 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
63 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
64 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
65 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
66 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
67 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
68 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
69 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
70 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
71 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
72 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
73 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
74 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
75 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
76 4QN6 - LNV C13 H22 N4 O7 [H]/N=C(N)....
77 4WA5 ic50 = 1.29 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
78 4WA4 ic50 = 0.66 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
79 4QN5 - SIA GAL n/a n/a
80 3SAN - ZMR C12 H20 N4 O7 CC(=O)N[C@....
81 3TI8 ic50 = 0.9 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
82 2HU4 - G39 C14 H24 N2 O4 CCC(CC)O[C....
83 3TI6 ic50 = 0.54 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
84 3TI3 ic50 = 1.83 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
85 3TI5 ic50 = 1.11 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
86 3CL0 Ki = 20.8 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
87 4B7R Ki = 0.23 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
88 3TI4 ic50 = 947 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
89 2HTY - NAG C8 H15 N O6 CC(=O)N[C@....
90 3CKZ Ki = 0.19 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
91 3B7E - ZMR C12 H20 N4 O7 CC(=O)N[C@....
92 4CPN - ZMR C12 H20 N4 O7 CC(=O)N[C@....
93 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
94 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
95 4B7J Ki = 11.1 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
96 4QN7 ic50 = 0.84 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
97 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
98 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
99 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
100 4HZZ ic50 = 8.31 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
101 4I00 - ZMR C12 H20 N4 O7 CC(=O)N[C@....
102 4HZW ic50 = 1.31 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
103 4HZX ic50 = 0.5 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ST3; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 ST3 1 1
2 ST4 0.490196 0.857143
3 ST5 0.461538 0.707317
4 ST6 0.45283 0.731707
5 FDI 0.446429 0.783784
6 12T 0.431818 0.69697
7 ST2 0.42 0.810811
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4H53; Ligand: SLB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4h53.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4H53; Ligand: SLB; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 4h53.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4O8O AHR 0.002139 0.43042 3.125
2 1M2W MTL 0.01306 0.41136 3.35052
3 5B2D SLT 0.005024 0.40566 3.35052
4 3WJO IPE 0.0233 0.40175 9.02062
5 2AMT GPP 0.01268 0.40884 9.43396
Pocket No.: 3; Query (leader) PDB : 4H53; Ligand: SLB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4h53.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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