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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 293 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 (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 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 6BR6 Kd = 3245 nM E3M C10 H20 N2 O8 S CC(=O)N[C@....
7 6BR5 ic50 = 19.9 nM GYG C11 H22 N4 O8 S [H]/N=C(/N....
8 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
9 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
10 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
11 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
12 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
13 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
14 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
15 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
16 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
17 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
18 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
19 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
20 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
21 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
22 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
23 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
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: 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 with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 3tic.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4U6D 3DY 1.69082
2 2ADD SUC 1.91898
3 3VSS FRU 1.91898
4 4X6K 3XR 2.1322
5 1OZ0 MS1 2.1322
6 4YZ5 DAN 2.1322
7 4SLI CNP 2.34542
8 2YA8 G39 2.34542
9 2VW1 DAN 2.55864
10 1Z4V DAN 2.55864
11 3LJU IP9 2.59067
12 5B2D SLT 2.77186
13 1M2W MTL 2.77186
14 2XZI KDM 2.84974
15 2BF6 SIA 2.89532
16 1N1V DAN 2.98507
17 1Y9G FRU 2.98507
18 4O8O AHR 3.125
19 2SIM DAN 3.14961
20 6AM8 PLT 3.53535
21 1USR DAN 4.40529
22 2WVZ KIF 4.69083
23 3WN0 FUB 5.47945
24 3PIJ FRU 6.60981
25 1W6M GAL 6.71642
26 1WCQ DAN 7.88913
27 5KV9 I57 8.742
28 2AMT GPP 9.43396
29 1EUS DAN 10.137
30 1W0O DAN 10.2345
31 1MS9 LAT 10.661
Pocket No.: 2; Query (leader) PDB : 3TIC; Ligand: ZMR; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3tic.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6AYU MLI 2.01729
2 3OH3 UAD 6.82303
3 4RSZ CPT 10.5769
4 1YRO UDP 11.3821
Pocket No.: 3; Query (leader) PDB : 3TIC; Ligand: ZMR; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 3tic.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2P7Q GG6 4.51128
2 5TPV TYD 19.6078
Pocket No.: 4; Query (leader) PDB : 3TIC; Ligand: ZMR; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 3tic.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1U25 IHS 1.91898
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