-->
Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:501;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
2H8 A:502;
Valid;
none;
Kd = 1.5 nM
284.351 C14 H24 N2 O4 CCC(C...
NAG A:503;
Invalid;
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 25 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....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 4WA5 ic50 = 1.29 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
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 CC(=O)N[C@....
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 5NZ4 Ki = 700 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
21 2HU4 - G39 C14 H24 N2 O4 CCC(CC)O[C....
22 3TI6 ic50 = 0.54 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
23 3TI3 ic50 = 1.83 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
24 3TI5 ic50 = 1.11 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
25 3CL0 Ki = 20.8 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
26 4B7R Ki = 0.23 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
27 3TI4 ic50 = 947 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
28 2HTY - NAG C8 H15 N O6 CC(=O)N[C@....
29 5NWE Ki = 27000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
30 3CKZ Ki = 0.19 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
31 5NZN Ki = 220000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
32 3B7E - ZMR C12 H20 N4 O7 CC(=O)N[C@....
33 4B7J Ki = 11.1 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: 2H8; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 2H8 1 1
2 1SN 0.512821 0.615385
3 22N 0.5 0.911111
4 G39 0.5 0.911111
5 27S 0.4 0.634921
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: 12
This union binding pocket(no: 1) in the query (biounit: 4ks1.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5B2D SLT 1.53846
2 3PIJ FRU 1.79487
3 5G3R NAG 2.27273
4 2ADD SUC 2.5641
5 1M2W MTL 2.5641
6 3WN0 FUB 2.5641
7 2WVZ KIF 3.07692
8 4O8O AHR 3.38542
9 3VSS FRU 3.58974
10 1Y9G FRU 3.58974
11 3KYF 5GP 5GP 5.19481
12 1Q19 SSC 5.89744
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
APoc FAQ
Feedback