Receptor
PDB id Resolution Class Description Source Keywords
2XJ7 2 Å EC: 3.2.1.52 BTGH84 IN COMPLEX WITH 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE BACTEROIDES THETAIOTAOMICRON VPI-5482 HYDROLASE INHIBITOR
Ref.: INHIBITION OF O-GLCNACASE USING A POTENT AND CELL-PERMEABLE INHIBITOR DOES NOT INDUCE INSULIN RESISTA 3T3-L1 ADIPOCYTES. CHEM.BIOL. V. 17 937 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1716;
B:1716;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GC2 A:1000;
B:1000;
Valid;
Valid;
none;
none;
Kd = 246 nM
230.261 C10 H18 N2 O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ABH 1.95 Å EC: 3.2.1.52 STRUCTURE OF GH84 WITH LIGAND BACTEROIDES THETAIOTAOMICRON HYDROLASE TIM-BARREL INHIBITOR
Ref.: A CONVENIENT APPROACH TO STEREOISOMERIC IMINOCYCLIT GENERATION OF POTENT BRAIN-PERMEABLE OGA INHIBITORS ANGEW.CHEM.INT.ED.ENGL. V. 54 15429 2015
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Kd = 8.5 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Kd = 8.5 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Kd = 8.5 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GC2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 GC2 1 1
2 CTS 0.44898 0.814815
3 X05 0.415094 0.872727
Similar Ligands (3D)
Ligand no: 1; Ligand: GC2; Similar ligands found: 369
No: Ligand Similarity coefficient
1 NAG 0.9370
2 NOK 0.9331
3 NDG 0.9286
4 GDL 0.9269
5 67Y 0.9250
6 57O 0.9242
7 TNX 0.9212
8 FXH 0.9184
9 NGT 0.9154
10 F34 0.9149
11 NLA 0.9147
12 5OF 0.9135
13 NGW 0.9126
14 HQ6 0.9122
15 ARP 0.9119
16 G6P 0.9111
17 9F8 0.9109
18 APS 0.9106
19 LTM 0.9090
20 EV2 0.9072
21 2CZ 0.9061
22 8GK 0.9059
23 790 0.9052
24 JYT 0.9051
25 QMS 0.9048
26 BEU 0.9044
27 CSN 0.9039
28 OIA 0.9027
29 IFG 0.9026
30 JV4 0.9021
31 G1P 0.9021
32 NGO 0.9021
33 3LJ 0.9018
34 B41 0.9017
35 JXW 0.9014
36 BK9 0.9008
37 5FN 0.9008
38 M3Q 0.9007
39 LIP 0.9003
40 JXK 0.9002
41 PLP 0.9001
42 PMP 0.8995
43 BZJ 0.8991
44 NBG 0.8989
45 LP8 0.8986
46 2LY 0.8978
47 BG6 0.8974
48 61M 0.8970
49 7MX 0.8970
50 091 0.8969
51 JXZ 0.8967
52 6VD 0.8965
53 GFP 0.8963
54 3N4 0.8958
55 GL1 0.8957
56 7FF 0.8956
57 I59 0.8955
58 54X 0.8952
59 X0T 0.8950
60 GC3 0.8949
61 TXW 0.8944
62 EVA 0.8941
63 5WU 0.8937
64 JF1 0.8934
65 PYU 0.8933
66 IAC 0.8932
67 RVE 0.8930
68 9KH 0.8929
69 0LH 0.8927
70 TSS 0.8927
71 NPA 0.8926
72 IOS 0.8924
73 0FK 0.8922
74 0JD 0.8922
75 92P 0.8918
76 C2Y 0.8916
77 1BW 0.8915
78 CX4 0.8915
79 KYA 0.8914
80 NPL 0.8912
81 SRO 0.8912
82 4OG 0.8909
83 EPR 0.8906
84 9UL 0.8905
85 2GQ 0.8903
86 BA5 0.8901
87 KW8 0.8899
88 96Z 0.8896
89 E1P 0.8893
90 GCU 0.8891
91 BDP 0.8891
92 GPM 0.8891
93 IBM 0.8888
94 NVU 0.8888
95 L1Q 0.8886
96 K3Q 0.8885
97 GCB 0.8883
98 9KZ 0.8882
99 GJP 0.8877
100 1SV 0.8876
101 N2I 0.8875
102 ALN 0.8873
103 BIO 0.8872
104 IPD 0.8872
105 S0G 0.8869
106 F95 0.8866
107 LOG 0.8866
108 6J9 0.8864
109 1QP 0.8863
110 5NE 0.8862
111 S7G 0.8859
112 S8A 0.8858
113 15N 0.8857
114 A2G 0.8856
115 CIT 0.8854
116 KF5 0.8852
117 EXL 0.8851
118 28S 0.8850
119 AC2 0.8846
120 F5C 0.8843
121 MQG 0.8842
122 IOP 0.8842
123 DNF 0.8841
124 LZ2 0.8840
125 L21 0.8840
126 MS0 0.8838
127 IPT 0.8836
128 5NS 0.8836
129 PQZ 0.8836
130 2UZ 0.8835
131 2JX 0.8834
132 VYM 0.8832
133 YTX 0.8830
134 GLC 0.8830
135 XEN 0.8829
136 CIP 0.8824
137 HBO 0.8824
138 I2E 0.8824
139 8ZE 0.8821
140 AMR 0.8814
141 DNA 0.8813
142 QIF 0.8813
143 4Z9 0.8811
144 7AP 0.8811
145 9BF 0.8810
146 DHY 0.8809
147 W22 0.8809
148 DTR 0.8803
149 GLP 0.8802
150 22L 0.8801
151 9PY 0.8800
152 BGC 0.8800
153 GSY 0.8798
154 NHT 0.8797
155 78U 0.8796
156 2F8 0.8796
157 3RI 0.8795
158 QM1 0.8792
159 6HP 0.8789
160 3N1 0.8789
161 NGA 0.8787
162 TQL 0.8786
163 363 0.8785
164 89J 0.8785
165 BCU 0.8782
166 3VX 0.8782
167 5V7 0.8781
168 BQ2 0.8779
169 512 0.8777
170 TRP 0.8776
171 X09 0.8775
172 NSG 0.8775
173 H2B 0.8774
174 HBI 0.8774
175 YO5 0.8772
176 RH1 0.8771
177 H4B 0.8771
178 W81 0.8770
179 4AB 0.8770
180 0J5 0.8769
181 JY2 0.8769
182 BBK 0.8768
183 DRG 0.8768
184 9ZE 0.8767
185 M02 0.8767
186 SNG 0.8765
187 9H2 0.8760
188 FWD 0.8758
189 3IL 0.8758
190 KJ5 0.8757
191 R8Y 0.8755
192 LGC 0.8755
193 12T 0.8754
194 BNX 0.8753
195 2K8 0.8752
196 FLV 0.8751
197 ZPF 0.8749
198 9R5 0.8749
199 AM1 0.8748
200 CUH 0.8748
201 ST2 0.8746
202 MUX 0.8745
203 KWH 0.8743
204 2O6 0.8743
205 6HO 0.8741
206 P0P 0.8740
207 M5N 0.8740
208 OTD 0.8739
209 L46 0.8738
210 EXR 0.8737
211 NIY 0.8737
212 KP2 0.8737
213 I4D 0.8734
214 TVP 0.8731
215 GAL 0.8730
216 8RK 0.8728
217 PQK 0.8726
218 ZZZ 0.8725
219 ST3 0.8725
220 9GP 0.8724
221 GNL 0.8723
222 G3F 0.8723
223 GCS 0.8722
224 4KL 0.8722
225 PXP 0.8722
226 TQU 0.8721
227 68A 0.8720
228 XFE 0.8719
229 MAG 0.8718
230 JYW 0.8716
231 JYK 0.8716
232 GRX 0.8715
233 3C4 0.8713
234 PW1 0.8712
235 52F 0.8711
236 BY5 0.8710
237 E7R 0.8710
238 DTE 0.8709
239 CR1 0.8706
240 9UG 0.8706
241 F6P 0.8706
242 CTE 0.8705
243 54Z 0.8704
244 PH2 0.8702
245 BHQ 0.8702
246 NAL 0.8700
247 JP2 0.8699
248 RD4 0.8699
249 2ZQ 0.8698
250 T6Z 0.8695
251 CKA 0.8694
252 UAN 0.8694
253 N91 0.8693
254 SKF 0.8693
255 27B 0.8689
256 5VL 0.8687
257 96R 0.8686
258 R9Y 0.8686
259 0OY 0.8683
260 UQ1 0.8682
261 X0U 0.8682
262 BGN 0.8681
263 JXT 0.8680
264 M6P 0.8680
265 DJL 0.8680
266 8W9 0.8678
267 BM3 0.8678
268 5WS 0.8673
269 XDE 0.8669
270 JYB 0.8665
271 GLO 0.8665
272 LTN 0.8664
273 2J2 0.8664
274 CUT 0.8664
275 WUB 0.8660
276 AVR 0.8659
277 DEW 0.8657
278 42R 0.8654
279 0J4 0.8654
280 BPS 0.8653
281 5GT 0.8650
282 GO2 0.8646
283 7M6 0.8644
284 M4E 0.8644
285 UFO 0.8641
286 L07 0.8640
287 4I8 0.8640
288 DQU 0.8639
289 4RU 0.8639
290 HHR 0.8638
291 MD6 0.8637
292 JF2 0.8637
293 2KA 0.8633
294 FLC 0.8632
295 4NS 0.8631
296 1CY 0.8627
297 67X 0.8626
298 NCD 0.8626
299 3TV 0.8624
300 2KU 0.8621
301 HPT 0.8618
302 7VS 0.8611
303 CHQ 0.8610
304 HHT 0.8610
305 TT4 0.8610
306 HLZ 0.8609
307 MUR 0.8609
308 KBG 0.8608
309 ZHA 0.8608
310 JHY 0.8608
311 XG1 0.8607
312 2J9 0.8606
313 NB1 0.8606
314 KWQ 0.8606
315 3MG 0.8604
316 3VW 0.8603
317 7B3 0.8602
318 V1T 0.8601
319 YKG 0.8601
320 2JK 0.8601
321 1F1 0.8600
322 PLR 0.8600
323 ALR 0.8599
324 OSB 0.8598
325 92O 0.8597
326 2FY 0.8596
327 NFM 0.8595
328 MP5 0.8594
329 FA3 0.8593
330 QUB 0.8590
331 JAK 0.8590
332 KMY 0.8588
333 K82 0.8585
334 Y0V 0.8583
335 FIX 0.8581
336 28N 0.8580
337 B2Y 0.8578
338 CLZ 0.8578
339 MEX 0.8572
340 3A9 0.8571
341 7L4 0.8570
342 0XT 0.8569
343 P84 0.8569
344 A6P 0.8567
345 AVO 0.8567
346 EGR 0.8565
347 Z5P 0.8564
348 GNM 0.8562
349 8NX 0.8562
350 XQI 0.8560
351 9OF 0.8560
352 N2M 0.8557
353 5PX 0.8554
354 H05 0.8549
355 A1Y 0.8548
356 GCV 0.8546
357 XQK 0.8542
358 HQD 0.8537
359 5WY 0.8536
360 TWB 0.8535
361 ONZ 0.8535
362 MHK 0.8533
363 GZQ 0.8530
364 KG1 0.8529
365 9FH 0.8527
366 P9T 0.8527
367 B21 0.8525
368 OBP 0.8525
369 RM1 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ABH; Ligand: YWN; 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: 5abh.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ABH; Ligand: YWN; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 5abh.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 20.7989
2 5M7S NHT 20.7989
3 5UN9 NHT 29.9603
4 5UN9 NHT 29.9603
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