Receptor
PDB id Resolution Class Description Source Keywords
1IVC 2.4 Å EC: 3.2.1.18 STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMI INFLUENZA A VIRUS (STRAIN A/TOKYO/3/19ORGANISM_TAXID: 380960 HYDROLASE (O-GLYCOSYL)
Ref.: STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRU NEURAMINIDASE. BIOCHEMISTRY V. 34 3144 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:470;
B:470;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
NAG NAG F:1;
J:1;
C:1;
G:1;
 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 FUC BMA H:1;
 Part of Protein;
 none;
 submit data
n/a n/a
NAG NAG FUL BMA D:1;
 Part of Protein;
 none;
 submit data
n/a n/a
NAG NAG MAN BMA MAN MAN I:1;
E:1;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
n/a n/a
ST2 A:471;
B:471;
 Valid;
Valid;
 none;
none;
 submit data
210.187 C9 H10 N2 O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H53 1.5 Å EC: 3.2.1.18 INFLUENZA N2-TYR406ASP NEURAMINIDASE IN COMPLEX WITH BETA-NE INFLUENZA A VIRUS NEURAMINIDASE INFLUENZA VIRUS SURFACE HYDROLASE
Ref.: INFLUENZA NEURAMINIDASE OPERATES VIA A NUCLEOPHILIC MECHANISM AND CAN BE TARGETED BY COVALENT INHIBITOR NAT COMMUN V. 4 1491 2013
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
2 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
3 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
4 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
5 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
6 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
7 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
8 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
9 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
10 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
11 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
12 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
13 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
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: ST2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ST2 1 1
2 ST1 0.490196 0.7
3 ST3 0.42 0.810811
Similar Ligands (3D)
Ligand no: 1; Ligand: ST2; Similar ligands found: 203
No: Ligand Similarity coefficient
1 B56 0.9672
2 6KT 0.9554
3 THA 0.9518
4 NAG 0.9509
5 2K8 0.9502
6 AA 0.9500
7 DNA 0.9498
8 L1O 0.9495
9 9R5 0.9474
10 ANF 0.9450
11 KYA 0.9431
12 H5B 0.9428
13 OQC 0.9397
14 4KL 0.9389
15 DRG 0.9375
16 HNT 0.9371
17 NGA 0.9359
18 6ME 0.9357
19 CKA 0.9354
20 15N 0.9341
21 2GQ 0.9331
22 1HN 0.9311
23 30G 0.9302
24 0JD 0.9288
25 FDR 0.9285
26 GJP 0.9280
27 HHR 0.9269
28 GDL 0.9246
29 PH2 0.9245
30 B62 0.9245
31 BZJ 0.9242
32 S8A 0.9238
33 86L 0.9237
34 A2G 0.9233
35 S0E 0.9228
36 K82 0.9221
37 44W 0.9208
38 44V 0.9202
39 BA5 0.9199
40 E1K 0.9196
41 54X 0.9192
42 3N1 0.9190
43 SNO 0.9189
44 NDG 0.9185
45 4RU 0.9184
46 27B 0.9176
47 MD6 0.9176
48 68A 0.9173
49 54Z 0.9170
50 9ZE 0.9168
51 4I8 0.9159
52 1F1 0.9147
53 0FK 0.9143
54 12T 0.9135
55 PLP 0.9135
56 6VD 0.9133
57 KMY 0.9130
58 3XR 0.9127
59 Y0V 0.9126
60 EUE 0.9119
61 NOK 0.9118
62 W81 0.9118
63 8ZE 0.9104
64 4NP 0.9096
65 4NS 0.9088
66 4MB 0.9081
67 MS0 0.9080
68 A7H 0.9074
69 SKF 0.9070
70 TWO 0.9057
71 GF4 0.9049
72 QMS 0.9048
73 MAG 0.9046
74 8WO 0.9041
75 4TU 0.9040
76 DJN 0.9035
77 AES 0.9031
78 PRF 0.9024
79 94W 0.9021
80 EPR 0.9019
81 BM3 0.9018
82 3ZB 0.9010
83 9KZ 0.9008
84 EAE 0.9001
85 RNO 0.8999
86 SNG 0.8986
87 IAC 0.8985
88 EE8 0.8983
89 XAZ 0.8983
90 MS9 0.8981
91 P9E 0.8973
92 BBK 0.8971
93 S7J 0.8966
94 MZM 0.8966
95 PPN 0.8962
96 JDN 0.8960
97 N4E 0.8954
98 PQ0 0.8946
99 IOS 0.8946
100 PMP 0.8944
101 3R4 0.8943
102 2KA 0.8943
103 ARP 0.8941
104 LR8 0.8939
105 5OO 0.8933
106 MQG 0.8930
107 2QC 0.8929
108 5GT 0.8924
109 PQZ 0.8923
110 CFA 0.8913
111 HHT 0.8910
112 CSN 0.8910
113 2F8 0.8905
114 L1Q 0.8905
115 5NI 0.8898
116 LOG 0.8891
117 A7N 0.8884
118 549 0.8882
119 4NB 0.8874
120 BPN 0.8874
121 DDU 0.8872
122 ODO 0.8872
123 PNP 0.8871
124 K4V 0.8870
125 I3E 0.8868
126 8NX 0.8865
127 8NB 0.8863
128 GF1 0.8862
129 YI6 0.8859
130 RH1 0.8856
131 HJ7 0.8850
132 CWJ 0.8842
133 AAN 0.8837
134 428 0.8836
135 PQK 0.8836
136 3AE 0.8827
137 1FD 0.8826
138 0FN 0.8823
139 Z13 0.8820
140 BNX 0.8819
141 K3Q 0.8803
142 NFM 0.8801
143 657 0.8796
144 1OS 0.8793
145 KJ5 0.8787
146 NSG 0.8780
147 L46 0.8776
148 MAJ 0.8775
149 RVE 0.8775
150 TXW 0.8768
151 3DM 0.8767
152 BHQ 0.8765
153 2A9 0.8763
154 3TV 0.8762
155 NGT 0.8757
156 4NM 0.8756
157 3W8 0.8755
158 0F3 0.8753
159 NGW 0.8750
160 S24 0.8748
161 GC2 0.8746
162 MNS 0.8743
163 LR5 0.8741
164 FBF 0.8740
165 PFL 0.8737
166 4NZ 0.8732
167 BQ2 0.8722
168 5RO 0.8719
169 JF1 0.8712
170 NGO 0.8701
171 4JE 0.8700
172 2CZ 0.8695
173 ZYX 0.8694
174 GSY 0.8687
175 LP8 0.8679
176 2FY 0.8670
177 UA5 0.8668
178 GZQ 0.8667
179 C53 0.8665
180 ALX 0.8665
181 AMH 0.8665
182 AP4 0.8661
183 ZPF 0.8658
184 2GS 0.8656
185 BK9 0.8652
186 54E 0.8645
187 A5K 0.8643
188 F4K 0.8641
189 3UG 0.8636
190 F1A 0.8633
191 9FH 0.8617
192 DHK 0.8607
193 2O8 0.8604
194 CG 0.8595
195 4JC 0.8583
196 78U 0.8575
197 JVN 0.8571
198 BDP 0.8571
199 2BX 0.8570
200 A5P 0.8564
201 GHM 0.8561
202 EVA 0.8557
203 SKM 0.8554
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4H53; Ligand: SLB; 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: 4h53.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4H53; Ligand: SLB; 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: 4h53.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4H53; Ligand: SLB; 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: 4h53.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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