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Receptor
PDB id Resolution Class Description Source Keywords
4HZX 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF INFLUENZA A NEURAMINIDASE N3 COMPLEXED OSELTAMIVIR INFLUENZA A VIRUS NEURAMINIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: FUNCTIONAL AND STRUCTURAL ANALYSIS OF INFLUENZA VIR NEURAMINIDASE N3 OFFERS FURTHER INSIGHT INTO THE ME OF OSELTAMIVIR RESISTANCE. J.VIROL. V. 87 10016 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:507;
A:506;
Invalid;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG FUC A:504;
Invalid;
none;
submit data
367.351 n/a O=C(N...
G39 A:508;
Valid;
none;
ic50 = 0.5 nM
284.351 C14 H24 N2 O4 CCC(C...
NAG NAG FUC A:501;
Invalid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HZX 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF INFLUENZA A NEURAMINIDASE N3 COMPLEXED OSELTAMIVIR INFLUENZA A VIRUS NEURAMINIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: FUNCTIONAL AND STRUCTURAL ANALYSIS OF INFLUENZA VIR NEURAMINIDASE N3 OFFERS FURTHER INSIGHT INTO THE ME OF OSELTAMIVIR RESISTANCE. J.VIROL. V. 87 10016 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4HZZ ic50 = 8.31 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
2 4I00 - ZMR C12 H20 N4 O7 CC(=O)N[C@....
3 4HZW ic50 = 1.31 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
4 4HZX ic50 = 0.5 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4HZZ ic50 = 8.31 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
2 4I00 - ZMR C12 H20 N4 O7 CC(=O)N[C@....
3 4HZW ic50 = 1.31 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
4 4HZX ic50 = 0.5 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
50% Homology Family (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 6BR6 Kd = 3245 nM E3M C10 H20 N2 O8 S CC(=O)N[C@....
52 6BR5 ic50 = 19.9 nM GYG C11 H22 N4 O8 S [H]/N=C(/N....
53 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
54 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
55 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
56 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
57 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 CC(=O)N[C@....
58 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
59 1B9S ic50 = 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
60 3K37 ic50 = 2.8 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
61 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
62 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
63 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
64 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
65 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
66 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
67 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
68 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
69 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
70 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
71 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
72 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
73 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
74 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
75 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
76 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
77 4QN6 - LNV C13 H22 N4 O7 [H]/N=C(N)....
78 4WA5 ic50 = 1.29 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
79 4WA4 ic50 = 0.66 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
80 4QN5 - SIA GAL n/a n/a
81 3SAN - ZMR C12 H20 N4 O7 CC(=O)N[C@....
82 3TI8 ic50 = 0.9 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
83 5NZF Ki = 94000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
84 5NZE Ki = 450 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
85 5NZ4 Ki = 700 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
86 2HU4 - G39 C14 H24 N2 O4 CCC(CC)O[C....
87 3TI6 ic50 = 0.54 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
88 3TI3 ic50 = 1.83 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
89 3TI5 ic50 = 1.11 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
90 3CL0 Ki = 20.8 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
91 4B7R Ki = 0.23 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
92 3TI4 ic50 = 947 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
93 2HTY - NAG C8 H15 N O6 CC(=O)N[C@....
94 5NWE Ki = 27000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
95 3CKZ Ki = 0.19 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
96 5NZN Ki = 220000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
97 3B7E - ZMR C12 H20 N4 O7 CC(=O)N[C@....
98 4CPN - ZMR C12 H20 N4 O7 CC(=O)N[C@....
99 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
100 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
101 4B7J Ki = 11.1 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
102 4QN7 ic50 = 0.84 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
103 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
104 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
105 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
106 4HZZ ic50 = 8.31 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
107 4I00 - ZMR C12 H20 N4 O7 CC(=O)N[C@....
108 4HZW ic50 = 1.31 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
109 4HZX ic50 = 0.5 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G39; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 22N 1 1
2 G39 1 1
3 2H8 0.5 0.911111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HZX; Ligand: G39; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 4hzx.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5B2D SLT 1.28866
2 3PIJ FRU 1.54639
3 1USR DAN 1.54639
4 4O8O AHR 1.5625
5 1Y9G FRU 1.80412
6 4U6D 3DY 1.80412
7 1WCQ DAN 2.06186
8 1OZ0 MS1 2.31959
9 3WN0 FUB 2.83505
10 4A38 BZS 2.83505
11 1Z4V DAN 3.09278
12 4YZ5 DAN 3.09278
13 2BF6 SIA 3.35052
14 3LJU IP9 3.36788
15 4A1O AMZ 3.60825
16 3VSS FRU 3.60825
17 1W0O DAN 4.12371
18 2VW1 DAN 4.12371
19 5APK 76E 4.15094
20 2ADD SUC 4.38144
21 2WVZ KIF 4.89691
22 1EUS DAN 4.93151
23 5LNW RP5 5.37975
24 1U25 IHS 5.63798
25 5KV9 I57 5.92783
26 1MS9 LAT 6.4433
27 3KYF 5GP 5GP 6.49351
28 4SLI CNP 6.70103
29 2SIM DAN 6.82415
30 1N1V DAN 7.2165
31 4X6K 3XR 7.2165
32 4RSZ CPT 9.61539
33 2YA8 G39 13.1443
34 5HR5 FLC 13.1443
Pocket No.: 2; Query (leader) PDB : 4HZX; Ligand: G39; 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: 4hzx.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HZX; Ligand: G39; 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: 4hzx.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4HZX; Ligand: G39; 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: 4hzx.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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