Receptor
PDB id Resolution Class Description Source Keywords
6BR6 2.04 Å EC: 7.-.-.- N2 NEURAMINIDASE IN COMPLEX WITH A NOVEL ANTIVIRAL COMPOUND INFLUENZA A VIRUS COMPLEX HYDROLASE
Ref.: A SULFONOZANAMIVIR ANALOGUE HAS POTENT ANTI-INFLUEN ACTIVITY. CHEMMEDCHEM V. 13 785 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:508;
 Part of Protein;
 none;
 submit data
58.693 Ni [Ni+2...
GOL A:510;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAG A:501;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
E3M A:511;
 Valid;
 none;
 Kd = 3245 nM
328.339 C10 H20 N2 O8 S CC(=O...
CA A:509;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
NAG NAG BMA MAN MAN MAN B:1;
 Invalid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GZP 2.3 Å EC: 7.-.-.- N2 NEURAMINIDASE OF A/TANZANIA/205/2010 H3N2 IN COMPLEX WITH OSELTAMIVIR CARBOXYLATE INFLUENZA A VIRUS BETA-PROPELLA INFLUENZA VIRUS NEURAMINIDASE HEMAGGLUTININHEMADSORPTION VIRAL INFECTION SIALIC ACID RECEPTOR VIRAL
Ref.: INFLUENZA VIRUS NEURAMINIDASES WITH REDUCED ENZYMAT ACTIVITY THAT AVIDLY BIND SIALIC ACID RECEPTORS. J.VIROL. V. 86 13371 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 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 GAL SIA 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....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 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 GAL SIA 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 [H]/N=C(N)....
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 (112)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 Ki = 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 ZMR C12 H20 N4 O7 [H]/N=C(N)....
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 = 9.1 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 GAL SIA 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 Ki = 1.2 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 C11 H19 N O9 CC(=O)N[C@....
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 Kd = 410 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
85 6G02 - EF8 C19 H37 N5 O5 P CCC(CC)O[C....
86 5NZ4 Kd = 520 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 = 84.8 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 Kd = 13200 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 (2D)
Ligand no: 1; Ligand: E3M; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 E3M 1 1
2 GYG 0.61194 0.9
3 AXP 0.471429 0.712121
4 EQP 0.471429 0.712121
5 4AM 0.422535 0.636364
6 SIA 0.402778 0.606061
7 SLB 0.402778 0.606061
Similar Ligands (3D)
Ligand no: 1; Ligand: E3M; Similar ligands found: 26
No: Ligand Similarity coefficient
1 DAN 0.9765
2 49A 0.9680
3 DF4 0.9598
4 9AM 0.9561
5 G28 0.9425
6 NGE 0.9295
7 0HX 0.9192
8 G39 0.9185
9 EEW 0.9092
10 GC9 0.9044
11 9GW 0.9005
12 9GT 0.8959
13 2H8 0.8940
14 CNP 0.8912
15 ST5 0.8897
16 ZMR 0.8800
17 ST4 0.8799
18 9GN 0.8784
19 5M8 0.8767
20 9GZ 0.8759
21 MNA 0.8696
22 LNV 0.8660
23 KFN 0.8627
24 KB8 0.8624
25 R2D 0.8585
26 ST6 0.8582
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GZP; 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: 1) in the query (biounit: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GZP; 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: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4GZP; 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: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4GZP; 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: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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