Receptor
PDB id Resolution Class Description Source Keywords
2HT5 2.4 Å EC: 3.2.1.18 N8 NEURAMINIDASE INFLUENZA A VIRUS N8 NEURAMINIDASE HYDROLASE
Ref.: THE STRUCTURE OF H5N1 AVIAN INFLUENZA NEURAMINIDASE NEW OPPORTUNITIES FOR DRUG DESIGN. NATURE V. 443 45 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:995;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
NDG A:472;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KS1 2.2 Å EC: 3.2.1.18 INFLUENZA NEURAMINIDASE IN COMPLEX WITH ANTIVIRAL COMPOUND ( 4-(ACETYLAMINO)-3-AMINO-5-(PENTAN-3-YLOXY)CYCLOHEX-1-ENE-1-A CID INFLUENZA A VIRUS SIALIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR A CLASS OF NANOMOLAR INFLUENZA NEURAMINIDASE INHIBITORS. SCI REP V. 3 2871 2013
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2HTQ - ZMR C12 H20 N4 O7 [H]/N=C(N)....
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....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 2HTQ - ZMR C12 H20 N4 O7 [H]/N=C(N)....
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 4WA5 ic50 = 1.29 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
14 4WA4 ic50 = 0.66 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
15 4QN5 - SIA GAL n/a n/a
16 3SAN - ZMR C12 H20 N4 O7 [H]/N=C(N)....
17 3TI8 ic50 = 0.9 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
18 5NZF Ki = 94000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
19 5NZE Ki = 450 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
20 6G02 - EF8 C19 H37 N5 O5 P CCC(CC)O[C....
21 5NZ4 Ki = 700 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
22 2HU4 - G39 C14 H24 N2 O4 CCC(CC)O[C....
23 6G01 - EEW C14 H27 N2 O5 P CCC(CC)O[C....
24 6HP0 Ki = 470 nM GJT C17 H26 N4 O5 CCC(CC)O[C....
25 3TI6 ic50 = 0.54 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
26 3TI3 ic50 = 1.83 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
27 3TI5 ic50 = 1.11 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
28 3CL0 Ki = 20.8 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
29 4B7R Ki = 0.23 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
30 3TI4 ic50 = 947 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
31 2HTY - NAG C8 H15 N O6 CC(=O)N[C@....
32 5NWE Ki = 27000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
33 3CKZ Ki = 0.19 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
34 5NZN Ki = 220000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
35 3B7E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
36 4B7J Ki = 11.1 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
50% Homology Family (112)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2HTQ - ZMR C12 H20 N4 O7 [H]/N=C(N)....
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 H21 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 [H]/N=C(N)....
20 2QWC Ki = 280 uM DAN C11 H17 N O8 CC(=O)N[C@....
21 2QWJ ic50 = 0.23 uM G28 C13 H21 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 [H]/N=C(N)....
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 [H]/N=C(N)....
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 [H]/N=C(N)....
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 [H]/N=C(N)....
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 [H]/N=C(N)....
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 6G02 - EF8 C19 H37 N5 O5 P CCC(CC)O[C....
86 5NZ4 Ki = 700 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
87 2HU4 - G39 C14 H24 N2 O4 CCC(CC)O[C....
88 6G01 - EEW C14 H27 N2 O5 P CCC(CC)O[C....
89 6HP0 Ki = 470 nM GJT C17 H26 N4 O5 CCC(CC)O[C....
90 3TI6 ic50 = 0.54 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
91 3TI3 ic50 = 1.83 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
92 3TI5 ic50 = 1.11 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
93 3CL0 Ki = 20.8 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
94 4B7R Ki = 0.23 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
95 3TI4 ic50 = 947 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
96 2HTY - NAG C8 H15 N O6 CC(=O)N[C@....
97 5NWE Ki = 27000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
98 3CKZ Ki = 0.19 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
99 5NZN Ki = 220000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
100 3B7E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
101 4CPN - ZMR C12 H20 N4 O7 [H]/N=C(N)....
102 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
103 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
104 4B7J Ki = 11.1 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
105 4QN7 ic50 = 0.84 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
106 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
107 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
108 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
109 4HZZ ic50 = 8.31 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
110 4I00 - ZMR C12 H20 N4 O7 [H]/N=C(N)....
111 4HZW ic50 = 1.31 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
112 4HZX ic50 = 0.5 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDG; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 BM3 1 1
2 NAG 1 1
3 NGA 1 1
4 A2G 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 BMX 0.591837 0.735849
12 16G 0.591837 0.735849
13 4QY 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 CBS 0.54386 0.833333
18 CBS CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 NDG NAG 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 GAL NDG 0.517857 0.888889
26 NLC 0.517857 0.888889
27 4V5 0.517241 0.829787
28 NAG NGA 0.517241 0.833333
29 NAG A2G 0.517241 0.833333
30 4UZ 0.508475 0.808511
31 NAG NAG NAG NAG 0.508197 0.816327
32 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NAG NAG NAG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NAG NDG 0.508197 0.816327
39 CTO 0.508197 0.816327
40 NDG NAG NAG NAG 0.508197 0.816327
41 NDG NAG NAG 0.508197 0.816327
42 NDG NAG NAG NDG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 NAG GAL 0.491228 0.888889
46 GAL NAG 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 GAL NGA 0.491228 0.888889
49 AMU 0.490909 0.930233
50 NG1 0.490566 0.754717
51 GN1 0.490566 0.754717
52 NAG FUC 0.474576 0.866667
53 NAG GAL NAG 0.455882 0.833333
54 3YW 0.448276 0.930233
55 MAN BMA NAG 0.446154 0.888889
56 GLA GAL NAG 0.446154 0.888889
57 NGA GAL 0.428571 0.869565
58 FUC GAL NDG 0.426471 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 NAG GAL FUC 0.426471 0.869565
62 G6S NAG 0.426471 0.645161
63 NDG GAL FUC 0.426471 0.869565
64 FUL GAL NAG 0.426471 0.869565
65 DR2 0.426471 0.869565
66 GYU 0.42623 0.740741
67 TNR 0.42623 0.833333
68 GAL NGA A2G 0.424242 0.833333
69 NAG BDP 0.421875 0.851064
70 NAG MBG 0.419355 0.851064
71 NGA GAL BGC 0.41791 0.888889
72 NAG NDG 0.415385 0.784314
73 NAG NAG 0.415385 0.784314
74 AZC 0.415094 0.795918
75 A2G MBG 0.412698 0.851064
76 MBG A2G 0.412698 0.851064
77 SN5 SN5 0.412698 0.705882
78 NAG MAN BMA 0.411765 0.888889
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 6ZC 0.409091 0.655738
82 LEC 0.409091 0.655738
83 GAL BGC NAG GAL 0.408451 0.888889
84 TCG 0.408451 0.689655
85 NAG MAN 0.40625 0.851064
86 WOO 0.404762 0.7
87 BMA 0.404762 0.7
88 MAN 0.404762 0.7
89 GLA 0.404762 0.7
90 BGC 0.404762 0.7
91 GIV 0.404762 0.7
92 GXL 0.404762 0.7
93 GLC 0.404762 0.7
94 ALL 0.404762 0.7
95 GAL 0.404762 0.7
96 NAG A2G GAL 0.402778 0.833333
97 NAG MUB 0.402778 0.8
98 NAG AMU 0.402778 0.8
99 FUC GAL A2G 0.4 0.869565
100 FUC GLA A2G 0.4 0.869565
101 NGA GAL FUC 0.4 0.869565
102 A2G GLA FUC 0.4 0.869565
103 A2G GAL FUC 0.4 0.869565
104 DR3 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KS1; Ligand: 2H8; 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: 4ks1.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4KS1; Ligand: 2H8; 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: 4ks1.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4KS1; Ligand: 2H8; 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: 4ks1.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4KS1; Ligand: 2H8; 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: 4ks1.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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