Receptor
PDB id Resolution Class Description Source Keywords
5FCZ 2.45 Å EC: 3.2.1.52 STREPTOMYCES PLICATUS N-ACETYL-BETA-HEXOSAMINIDASE IN COMPLE THIO-NAGLUCAL (TNX) STREPTOMYCES PLICATUS FAMILY 20 GLYCOSIDE HYDROLASE SPHEX GH20 THIO-NAG-GLUCALHEXOSAMINIDASE GLYCOSIDASE INHIBITOR HYDROLASE
Ref.: N-ACETYL GLYCALS ARE TIGHT-BINDING AND ENVIRONMENTA INSENSITIVE INHIBITORS OF HEXOSAMINIDASES. CHEM.COMMUN.(CAMB.) V. 52 7943 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:602;
A:603;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
CL A:607;
A:605;
A:608;
A:611;
A:609;
A:606;
A:612;
A:610;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
TNX A:601;
Valid;
none;
Ki = 68 uM
219.258 C8 H13 N O4 S CC(=S...
GOL A:604;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FD0 2 Å EC: 3.2.1.52 STREPTOMYCES PLICATUS N-ACETYL-BETA-HEXOSAMINIDASE IN COMPLE NAGLUCAL STREPTOMYCES PLICATUS FAMILY 20 GLYCOSIDE HYDROLASE SPHEX GH20 NAG-GLUCAL HEXOSAMINIDASE GLYCOSIDASE INHIBITOR HYDROLASE
Ref.: N-ACETYL GLYCALS ARE TIGHT-BINDING AND ENVIRONMENTA INSENSITIVE INHIBITORS OF HEXOSAMINIDASES. CHEM.COMMUN.(CAMB.) V. 52 7943 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1JAK Ki = 2.7 uM IFG C8 H16 N2 O4 CC(=O)N[C@....
2 1M01 Kd = 3 mM NAG C8 H15 N O6 CC(=O)N[C@....
3 5FCZ Ki = 68 uM TNX C8 H13 N O4 S CC(=S)NC1=....
4 1HP5 - NGT C8 H13 N O4 S CC1=N[C@@H....
5 5FD0 Ki = 2.4 uM NAG C8 H15 N O6 CC(=O)N[C@....
6 4C7F - GC2 C10 H18 N2 O4 CC(=O)N[C@....
7 1M04 - NAG C8 H15 N O6 CC(=O)N[C@....
8 4C7G - NGO C8 H14 N O5 CC1=[NH+][....
9 1M03 - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1JAK Ki = 2.7 uM IFG C8 H16 N2 O4 CC(=O)N[C@....
2 1M01 Kd = 3 mM NAG C8 H15 N O6 CC(=O)N[C@....
3 5FCZ Ki = 68 uM TNX C8 H13 N O4 S CC(=S)NC1=....
4 1HP5 - NGT C8 H13 N O4 S CC1=N[C@@H....
5 5FD0 Ki = 2.4 uM NAG C8 H15 N O6 CC(=O)N[C@....
6 4C7F - GC2 C10 H18 N2 O4 CC(=O)N[C@....
7 1M04 - NAG C8 H15 N O6 CC(=O)N[C@....
8 4C7G - NGO C8 H14 N O5 CC1=[NH+][....
9 1M03 - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1JAK Ki = 2.7 uM IFG C8 H16 N2 O4 CC(=O)N[C@....
2 1M01 Kd = 3 mM NAG C8 H15 N O6 CC(=O)N[C@....
3 5FCZ Ki = 68 uM TNX C8 H13 N O4 S CC(=S)NC1=....
4 1HP5 - NGT C8 H13 N O4 S CC1=N[C@@H....
5 5FD0 Ki = 2.4 uM NAG C8 H15 N O6 CC(=O)N[C@....
6 4C7F - GC2 C10 H18 N2 O4 CC(=O)N[C@....
7 1M04 - NAG C8 H15 N O6 CC(=O)N[C@....
8 4C7G - NGO C8 H14 N O5 CC1=[NH+][....
9 1M03 - NAG C8 H15 N O6 CC(=O)N[C@....
10 3SUT Ki = 0.014 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
11 3SUV - NOK C8 H16 N2 O4 CC(=O)N[C@....
12 3SUU Ki = 0.003 uM OGN C15 H19 N3 O7 CC(=O)N[C@....
13 3GH7 - NGA C8 H15 N O6 CC(=O)N[C@....
14 3SUR Ki = 70 uM NGT C8 H13 N O4 S CC1=N[C@@H....
15 3SUS Ki = 71 uM GNL C8 H13 N O4 S CC1=N[C@@H....
16 3SUW Ki = 20 uM GC2 C10 H18 N2 O4 CC(=O)N[C@....
17 3GH5 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TNX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TNX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TNX; Similar ligands found: 245
No: Ligand Similarity coefficient
1 NGT 0.9914
2 NGW 0.9853
3 NAG 0.9842
4 NGO 0.9692
5 NOK 0.9689
6 NDG 0.9620
7 GDL 0.9537
8 GC3 0.9506
9 IFG 0.9448
10 GNL 0.9384
11 NGA 0.9361
12 5FN 0.9329
13 NSG 0.9312
14 LTM 0.9272
15 EPR 0.9267
16 BEU 0.9266
17 NB1 0.9253
18 NHT 0.9234
19 A2G 0.9221
20 GC2 0.9212
21 LDP 0.9201
22 57O 0.9197
23 ASC 0.9190
24 K82 0.9174
25 OMD 0.9152
26 F34 0.9152
27 HQ9 0.9152
28 BDP 0.9127
29 W81 0.9118
30 BGN 0.9104
31 0FN 0.9100
32 SNG 0.9076
33 BNX 0.9069
34 NLA 0.9066
35 9KH 0.9063
36 15N 0.9063
37 LOG 0.9061
38 NOJ 0.9059
39 IAC 0.9044
40 NFM 0.9043
41 GLC 0.9042
42 5OF 0.9034
43 3DM 0.9033
44 2CZ 0.9017
45 ICB 0.9015
46 VXX 0.9014
47 6FZ 0.9006
48 PLP 0.9002
49 PXP 0.9002
50 9R5 0.9002
51 EUG 0.9001
52 FRU 0.8997
53 RVE 0.8988
54 ZZZ 0.8988
55 YTX 0.8987
56 BK9 0.8983
57 P7Y 0.8979
58 3C4 0.8974
59 OW7 0.8969
60 NPA 0.8968
61 SRO 0.8965
62 HHT 0.8963
63 AEH 0.8959
64 BBK 0.8959
65 DJN 0.8958
66 G1P 0.8952
67 DHY 0.8942
68 XEN 0.8940
69 PMP 0.8936
70 LYL 0.8931
71 G2F 0.8928
72 7FF 0.8928
73 K3Q 0.8928
74 BGC 0.8927
75 TSR 0.8923
76 HA5 0.8923
77 ARP 0.8921
78 S3C 0.8918
79 P84 0.8914
80 CSN 0.8912
81 CKU 0.8910
82 X09 0.8909
83 PZP 0.8906
84 TSS 0.8903
85 ZPF 0.8899
86 NOY 0.8897
87 VOH 0.8894
88 PA1 0.8891
89 MQB 0.8890
90 TRP 0.8890
91 PLR 0.8878
92 NVU 0.8878
93 HPT 0.8870
94 IOS 0.8869
95 PQZ 0.8868
96 DIG 0.8863
97 BM3 0.8860
98 61M 0.8857
99 CTS 0.8856
100 0JD 0.8856
101 I2E 0.8855
102 ASO 0.8852
103 NCV 0.8848
104 EMZ 0.8846
105 G3F 0.8846
106 XX3 0.8844
107 LCN 0.8842
108 LGC 0.8841
109 GT0 0.8841
110 S24 0.8840
111 GZQ 0.8840
112 CIP 0.8839
113 9BF 0.8838
114 R1P 0.8837
115 CN0 0.8832
116 HQ6 0.8831
117 790 0.8831
118 TL6 0.8830
119 GAL 0.8824
120 IOP 0.8818
121 XYH 0.8816
122 6HP 0.8814
123 4HM 0.8813
124 14W 0.8813
125 SOE 0.8811
126 GFP 0.8809
127 AFR 0.8806
128 BG6 0.8803
129 MAG 0.8799
130 G6P 0.8798
131 3MG 0.8797
132 MNP 0.8796
133 M3Q 0.8795
134 FXH 0.8793
135 EOL 0.8789
136 2F8 0.8788
137 H4B 0.8788
138 7Q1 0.8787
139 APS 0.8784
140 IFL 0.8784
141 ISD 0.8784
142 FUD 0.8783
143 BWD 0.8777
144 MP5 0.8776
145 QMS 0.8775
146 EV3 0.8772
147 TXW 0.8771
148 F5C 0.8770
149 CWD 0.8770
150 1BW 0.8768
151 SR1 0.8766
152 0LH 0.8766
153 STT 0.8766
154 MNM 0.8765
155 P0P 0.8762
156 TLM 0.8756
157 GLA 0.8755
158 4Z9 0.8749
159 IWD 0.8747
160 GPM 0.8747
161 8S0 0.8745
162 GLP 0.8740
163 X04 0.8740
164 FWD 0.8740
165 BCU 0.8740
166 PXM 0.8737
167 6DP 0.8735
168 4R1 0.8734
169 HJH 0.8730
170 GLO 0.8729
171 TAG 0.8727
172 GCB 0.8727
173 X1P 0.8723
174 AMG 0.8723
175 DHS 0.8720
176 CS2 0.8720
177 92K 0.8719
178 KP6 0.8709
179 JVN 0.8707
180 SOR 0.8707
181 PRZ 0.8706
182 FLC 0.8704
183 HJ7 0.8703
184 948 0.8699
185 2XX 0.8698
186 GCO 0.8698
187 FTV 0.8695
188 DIE 0.8693
189 3LJ 0.8686
190 4ME 0.8685
191 94B 0.8684
192 DTR 0.8684
193 HWD 0.8676
194 GLF 0.8676
195 DMJ 0.8674
196 MTL 0.8673
197 2GS 0.8672
198 H7Y 0.8671
199 ZON 0.8666
200 GSY 0.8664
201 L21 0.8664
202 4A5 0.8656
203 MAN 0.8655
204 MPP 0.8653
205 P80 0.8651
206 GZL 0.8642
207 4NG 0.8642
208 NHG 0.8639
209 CIT 0.8638
210 SBK 0.8637
211 2AL 0.8635
212 FA1 0.8632
213 5WU 0.8630
214 8XL 0.8629
215 R9S 0.8628
216 2CL 0.8626
217 15L 0.8622
218 PPT 0.8622
219 6Q3 0.8621
220 9F8 0.8615
221 67Y 0.8613
222 1U6 0.8612
223 PW1 0.8610
224 2H5 0.8602
225 QM1 0.8602
226 KG1 0.8601
227 KIA 0.8601
228 AHR 0.8599
229 4VY 0.8597
230 GL1 0.8596
231 293 0.8595
232 FA3 0.8594
233 GLT 0.8591
234 R8Y 0.8590
235 A6P 0.8587
236 3RI 0.8581
237 KBG 0.8578
238 MMS 0.8564
239 REL 0.8561
240 ALN 0.8559
241 2JX 0.8553
242 JV4 0.8549
243 23J 0.8545
244 HSX 0.8523
245 2FG 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FD0; Ligand: NAG; 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: 5fd0.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FD0; Ligand: NAG; 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: 5fd0.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5FD0; Ligand: NAG; 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: 5fd0.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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