Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:510;
A:511;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
G39 A:512;
Valid;
none;
Ki = 14.3 nM
284.351 C14 H24 N2 O4 CCC(C...
NAG A:508;
A:509;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:506;
Invalid;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN MAN A:501;
Invalid;
none;
submit data
910.826 n/a O=C(N...
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 (5)
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@....
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: G39; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 22N 1 1
2 G39 1 1
3 2H8 0.5 0.911111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GZP; Ligand: G39; Similar sites found: 143
This union binding pocket(no: 1) in the query (biounit: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.001571 0.47557 None
2 1LTH NAD 0.00008934 0.42514 1.25392
3 2C9O ADP 0.0003494 0.40997 1.27226
4 3MAG SAH 0.006935 0.40167 1.30293
5 1SAY PYR 0.001651 0.41703 1.38504
6 2WA4 069 0.008691 0.41584 1.43266
7 1ZFJ IMP 0.0001789 0.43758 1.52672
8 1I2B USQ 0.000387 0.43746 1.52672
9 1I2B UPG 0.000387 0.43746 1.52672
10 1I2B NAD 0.000387 0.43746 1.52672
11 4AF0 IMP 0.0002258 0.4051 1.52672
12 1T26 GBD 0.0002391 0.43277 1.5528
13 1T26 NAI 0.0002391 0.43277 1.5528
14 3UXL CFI 0.0000008436 0.50128 1.56658
15 1SAZ ACP 0.001455 0.40208 1.5748
16 2GGH NLQ 0.00006551 0.40304 1.6
17 1SQ5 PAU 0.029 0.40543 1.62338
18 1GR0 NAD 0.00001791 0.45425 1.63488
19 1ME8 RVP 0.00009442 0.43689 1.78117
20 4A3R CIT 0.000009028 0.4235 1.78117
21 2IMP NAI 0.0003741 0.41997 1.78117
22 2C5S AMP 0.01486 0.41422 1.78117
23 2Z5Y HRM 0.0007119 0.40974 1.78117
24 4O8O AHR 0.002044 0.42156 1.82292
25 1LGT BP3 0.000388 0.43742 2.0202
26 3QV9 QV7 0.009768 0.43194 2.03562
27 2RHQ GAX 0.004236 0.40295 2.04082
28 2QV7 ADP 0.003436 0.42401 2.07715
29 2BJF DXC 0.00008319 0.40191 2.12766
30 2BLE 5GP 0.0005936 0.40303 2.17984
31 3RO7 TDR 0.00007688 0.44773 2.26415
32 4GQB 0XU 0.00004878 0.42647 2.29008
33 4Q0P 0MK 0.00001992 0.46423 2.30769
34 2XD9 XD9 0.000459 0.43935 2.39521
35 1JQ5 NAD 0.001186 0.42426 2.43243
36 1EDO NAP 0.000002819 0.4732 2.45902
37 1F1V DHY 0.003442 0.44209 2.47678
38 4CMF PXG 0.00002797 0.4307 2.48447
39 2GJ3 FAD 0.0001958 0.42659 2.5
40 1GSA ADP 0.0000009318 0.4666 2.53165
41 1GSA GSH 0.00003289 0.41954 2.53165
42 1JQN DCO 0.0002251 0.41244 2.54453
43 3SHR CMP 0.01299 0.41257 2.67559
44 1LDM NAD 0.00004795 0.43591 2.73556
45 3V91 UPG 0.0001002 0.41421 2.74914
46 3FPZ AHZ 0.0003581 0.42051 2.76074
47 1Q3Q ANP 0.0000001595 0.49668 2.79898
48 2NCD ADP 0.01019 0.43108 2.79898
49 1XMV ADP 0.0001196 0.41527 2.80899
50 1ONX ASP 0.0001116 0.44141 2.82051
51 1YBQ BDH 0.0002063 0.40776 2.82051
52 2RHW C0E 0.00001577 0.44726 2.82686
53 2ZO9 MLI 0.001829 0.4463 2.91971
54 3OIG NAD 0.000001963 0.46971 3.00752
55 3OIG IMJ 0.00002865 0.40832 3.00752
56 1V6A TRE 0.02621 0.41184 3.01205
57 2BJK NAD 0.00004648 0.42753 3.05344
58 1K97 CIR 0.0003879 0.42079 3.05344
59 1K97 ASP 0.0003879 0.42079 3.05344
60 4KCF AKM 0.0002518 0.40586 3.05344
61 3HPF GAE 0.000003081 0.43591 3.06905
62 3ZZS TRP 0.00005158 0.40546 3.07692
63 2SIM DAN 0.007165 0.41265 3.14961
64 3UC5 ATP 0.00005453 0.43 3.18471
65 1ZK4 NAP 0.00001689 0.45803 3.18725
66 1ZK4 AC0 0.00001689 0.45803 3.18725
67 1JA9 NDP 0.0005321 0.41032 3.28467
68 4NVP 7CH 0.000007624 0.42489 3.34928
69 4OYA 1VE 0.00311 0.40219 3.56234
70 3WAS BGC BMA 0.0004178 0.40776 3.58974
71 1UF5 CDT 0.00639 0.42571 3.63036
72 1O9U ADZ 0.03226 0.42881 3.71429
73 1OMZ UD2 0.000002071 0.4524 3.75427
74 3F81 STT 0.01098 0.45416 3.82514
75 1AL8 FMN 0.0001094 0.41528 3.89972
76 4N02 FNR 0.00002816 0.43274 3.92157
77 4COQ SAN 0.01839 0.42408 4.04858
78 2F2U M77 0.01226 0.41364 4.07125
79 3C2O NTM 0.0004606 0.42336 4.08163
80 2RDT 2RD 0.0001057 0.42816 4.13437
81 2RDT FMN 0.0003496 0.40581 4.13437
82 1X1T NAD 0.0001075 0.43102 4.23077
83 1F8F NAD 0.00009231 0.42112 4.31267
84 3MB5 SAM 0.0001543 0.41139 4.31373
85 4G1V FAD 0.0000316 0.45901 4.3257
86 2NZ2 CIR 0.000002516 0.41833 4.3257
87 1MS9 LAT 0.003851 0.41501 4.3257
88 2Q37 3AL 0.009649 0.43219 4.41989
89 3O03 NAP 0.0003609 0.40717 4.46735
90 1EXB NDP 0.00006713 0.43671 4.51807
91 3A2Y TS5 0.007786 0.40649 4.56853
92 3EAU PDN 0.00009157 0.43726 4.58716
93 3EAU NDP 0.00009157 0.43726 4.58716
94 1WVC CTP 0.000007236 0.47146 4.6332
95 3NGU ADP 0.004267 0.42436 4.63576
96 2ZI8 SDT 0.00001386 0.40472 4.66667
97 4Q3S X7A 0.0004657 0.42012 4.67532
98 1NVU GTP 0.0001761 0.41369 4.81928
99 4F8L GAL 0.0158 0.46164 4.82759
100 1YBH FAD 0.00009229 0.44114 4.83461
101 2X61 NGA GAL SIA 0.0001345 0.41861 5.03876
102 3S9K CIT 0.03121 0.42247 5.08475
103 3DGB MUC 0.002797 0.43623 5.2356
104 1M2W MTL 0.02003 0.40365 5.27383
105 3D2M COA 0.0007171 0.42094 5.34351
106 4A8H PUW 0.00002686 0.40129 5.35211
107 1PEA ACM 0.006831 0.45778 5.45455
108 1QO0 BMD 0.01173 0.43353 5.45455
109 1N9L FMN 0.0007556 0.44083 5.50459
110 2HMT NAI 0.00001415 0.43613 5.55556
111 2P2V CSF 0.00005164 0.42377 5.55556
112 4A8T PAO 0.000001815 0.47269 5.60472
113 1HV9 UD1 0.00002993 0.42427 5.85242
114 1TV5 A26 0.001272 0.42106 6.10687
115 2YA8 G39 0.002759 0.4193 6.10687
116 4IVG ANP 0.0001781 0.40977 6.10687
117 1RP0 AHZ 0.0001227 0.42793 6.33803
118 2YYJ 4HP 0.0003049 0.42377 6.36132
119 2YYJ FAD 0.0003049 0.42377 6.36132
120 1RZM PEP 0.01651 0.41658 7.10059
121 1RZM E4P 0.03552 0.41511 7.10059
122 2PP3 LGT 0.000616 0.41632 7.12468
123 2Z9V PXM 0.02496 0.40841 7.14286
124 1C1L GAL BGC 0.01217 0.4385 7.29927
125 1BDB NAD 0.0006603 0.4091 7.58123
126 2NLI FMN 0.0002537 0.41126 7.6087
127 2NLI LAC 0.0006467 0.40203 7.6087
128 2VW1 DAN 0.002415 0.42391 7.63359
129 3RF4 FUN 0.03539 0.40147 7.75862
130 1Y42 TYR 0.00838 0.42992 8.16327
131 2QLX RM4 0.01216 0.43851 8.33333
132 1W0O DAN 0.00003606 0.48069 8.6514
133 1FNZ A2G 0.0001346 0.45484 8.86076
134 2PN6 GLN 0.001395 0.40007 9.33333
135 4TMK T5A 0.0006019 0.42759 9.38967
136 4EKV BTN 0.00001504 0.4142 9.43396
137 1P4C FMN 0.00008241 0.43113 9.73684
138 2C1Q BTN 0.00009411 0.40563 11.9048
139 2FH5 GTP 0.0001263 0.40724 12.973
140 2FYU FDN 0.008467 0.40172 15.3846
141 1VQ2 DDN 0.000004713 0.46147 22.7979
142 1I9G SAM 0.00006524 0.41681 23.5714
143 3P3N AKG 0.02996 0.41377 30
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