Receptor
PDB id Resolution Class Description Source Keywords
3TIB 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF 1957 PANDEMIC H2N2 NEURAMINIDASE COMPLE LANINAMIVIR OCTANOATE INFLUENZA A VIRUS 6-BLADED BETA-PROPELLER CALCIUM BINDING GLYCOSYLATION ANTHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF LANINAMIVIR A OCTANOATE PRODRUG REVEALS GROUP SPECIFIC MECHANISMS INFLUENZA NA INHIBITION PLOS PATHOG. V. 7 02249 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:501;
B:501;
C:501;
D:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
LVO A:801;
B:801;
C:801;
D:801;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 129 nM
472.533 C21 H36 N4 O8 [H]/N...
NAG NAG A:601;
B:601;
C:601;
D:601;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN A:603;
B:603;
C:603;
D:603;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
732.686 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TIC 1.89 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF 1957 PANDEMIC H2N2 NEURAMINIDASE COMPLE ZANAMIVIR INFLUENZA A VIRUS 6-BLADED BETA-PROPELLER CALCIUM BINDING GLYCOSYLATION ANTHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF LANINAMIVIR A OCTANOATE PRODRUG REVEALS GROUP SPECIFIC MECHANISMS INFLUENZA NA INHIBITION PLOS PATHOG. V. 7 02249 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
2 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
3 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
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: LVO; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 LVO 1 1
2 LNV 0.627907 0.854839
3 6PY 0.480769 0.820895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TIC; Ligand: ZMR; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 3tic.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ADD SUC 0.00563 0.42955 1.91898
2 4X6K 3XR 0.003891 0.41453 2.1322
3 4YZ5 DAN 0.005171 0.40905 2.1322
4 2YA8 G39 0.003072 0.41341 2.34542
5 4SLI CNP 0.004124 0.40977 2.34542
6 2VW1 DAN 0.001851 0.43319 2.55864
7 1Z4V DAN 0.003366 0.41023 2.55864
8 5B2D SLT 0.002708 0.43026 2.77186
9 1M2W MTL 0.02264 0.40117 2.77186
10 2BF6 SIA 0.003756 0.40501 2.89532
11 1Y9G FRU 0.01864 0.40332 2.98507
12 4O8O AHR 0.00397 0.41414 3.125
13 2SIM DAN 0.004822 0.41861 3.14961
14 2WVZ KIF 0.008507 0.40712 4.69083
15 3PIJ FRU 0.02135 0.40033 6.60981
16 1WCQ DAN 0.0009284 0.46888 7.88913
17 5KV9 I57 0.002282 0.43372 8.742
18 2AMT GPP 0.01248 0.40562 9.43396
19 1EUS DAN 0.001437 0.45935 10.137
20 1W0O DAN 0.00003143 0.49302 10.2345
21 1MS9 LAT 0.003719 0.4154 10.661
Pocket No.: 2; Query (leader) PDB : 3TIC; Ligand: ZMR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3tic.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3TIC; Ligand: ZMR; 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: 3tic.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3TIC; Ligand: ZMR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3tic.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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