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Receptor
PDB id Resolution Class Description Source Keywords
3QUZ 2.3 Å NON-ENZYME: IMMUNE STRUCTURE OF THE MOUSE CD1D-NU-ALPHA-GALCER-INKT TCR COMPLEX MUS MUSCULUS ANTIGEN PRESENTATION GLYCOLIPID NKT CELLS IMMUNE SYSTEM
Ref.: GALACTOSE-MODIFIED INKT CELL AGONISTS STABILIZED BY INDUCED FIT OF CD1D PREVENT TUMOUR METASTASIS. EMBO J. V. 30 2294 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:500;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG FUC A:511;
Part of Protein;
none;
submit data n/a n/a n/a n/a
QUV A:286;
Valid;
none;
Kd = 39.6 nM
1026.52 C61 H107 N3 O9 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QUZ 2.3 Å NON-ENZYME: IMMUNE STRUCTURE OF THE MOUSE CD1D-NU-ALPHA-GALCER-INKT TCR COMPLEX MUS MUSCULUS ANTIGEN PRESENTATION GLYCOLIPID NKT CELLS IMMUNE SYSTEM
Ref.: GALACTOSE-MODIFIED INKT CELL AGONISTS STABILIZED BY INDUCED FIT OF CD1D PREVENT TUMOUR METASTASIS. EMBO J. V. 30 2294 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
2 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 4WO4 - JLS C48 H93 N O9 CCCCCCCCCC....
2 3RUG Kd = 4.4 uM DB6 C44 H83 N O9 CCCCCCCCCC....
3 3HUJ - AGH C50 H99 N O9 CCCCCCCCCC....
4 3QI9 - PII C42 H81 O13 P CCCCCCCCCC....
5 3SCM - LGN C62 H117 N O18 CCCCCCCCCC....
6 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
7 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 4WO4 - JLS C48 H93 N O9 CCCCCCCCCC....
2 3RUG Kd = 4.4 uM DB6 C44 H83 N O9 CCCCCCCCCC....
3 3HUJ - AGH C50 H99 N O9 CCCCCCCCCC....
4 3QI9 - PII C42 H81 O13 P CCCCCCCCCC....
5 3SCM - LGN C62 H117 N O18 CCCCCCCCCC....
6 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
7 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QUV; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 QUV 1 1
2 PBS 0.616822 0.791045
3 0SH 0.616822 0.791045
4 AGH 0.616822 0.791045
5 F61 0.616822 0.791045
6 7LM 0.6 0.820895
7 C1Q 0.6 0.820895
8 C8P 0.6 0.820895
9 C6Q 0.591667 0.820895
10 FEE 0.587156 0.791045
11 C8F 0.57377 0.774648
12 JLS 0.568965 0.779412
13 DB6 0.536585 0.779412
14 QUY 0.528 0.867647
15 7LP 0.526718 0.865672
16 GM3 0.513274 0.776119
17 GSL 0.428571 0.764706
18 03F 0.412698 0.779412
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QUZ; Ligand: QUV; Similar sites found with APoc: 473
This union binding pocket(no: 1) in the query (biounit: 3quz.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 1UO5 PIH None
3 5G57 6M5 2.48963
4 1VHT BA3 3.21101
5 6FOF LAT 3.57143
6 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 3.94737
7 5V3Y 5V8 4.0404
8 3T03 3T0 4.0404
9 6B04 C6J 4.0404
10 3G9E RO7 4.0404
11 2HFP NSI 4.0404
12 4MC3 28U 4.14938
13 5YXC CIT 4.16667
14 2UXI G50 4.28571
15 4INW 1EY 4.28571
16 3V49 PK0 4.30622
17 2BHW NEX 4.31034
18 4EKV BTN 4.40252
19 1GHE ACO 4.51977
20 1ZB6 GST 4.56432
21 3KP6 SAL 4.63576
22 5L8N 6RQ 4.6875
23 1PZL MYR 4.78469
24 4B1L FRU 4.84848
25 5OM2 DXT 4.91228
26 5B0I BOG 4.97925
27 3TL1 JRO 5.05051
28 3SQP 3J8 5.05051
29 4RHP PEF 5.05051
30 3SXN COA 5.05051
31 3JUQ AJD 5.05051
32 3JUQ AKD 5.05051
33 3P9T TCL 5.05051
34 3B00 16A 5.05051
35 3AGC RCC 5.05051
36 1RQJ RIS 5.05051
37 2O5L MNR 5.22876
38 5AHS COA 5.26316
39 1RL4 BL5 5.31915
40 3PUR 2HG 5.39419
41 4B1M FRU FRU 5.40541
42 5BU3 4W9 5.43478
43 5A4W QCT 5.61404
44 5OFW 9TW 5.74163
45 6CGN DA 5.74163
46 6C1R EFD 5.80913
47 4IE6 UN9 5.80913
48 1OI6 TMP 5.85366
49 6CAY ERG 5.91716
50 3RET PYR 5.94059
51 3RET SAL 5.94059
52 6BR8 6OU 5.95238
53 6BR8 PGV 5.95238
54 6BR9 6OU 6.06061
55 5V4R MGT 6.06061
56 4EE7 PIS 6.06061
57 6BR9 PGV 6.06061
58 2WH8 II2 6.06061
59 4OCT AKG 6.06061
60 2Q1H AS4 6.06061
61 4GGZ BTN 6.08696
62 4XPL ACO 6.13497
63 1ION ADP 6.17284
64 6FKW PQQ 6.2201
65 2YLD CMO 6.29921
66 4U0W 16G 6.31579
67 5T7I LAT NAG GAL 6.45161
68 3MBG FAD 6.47482
69 3ROE THM 6.639
70 5MBC FMN 6.639
71 5WS9 ATP 6.639
72 1YKD CMP 6.66667
73 3V1S 0LH 6.66667
74 2RH1 CLR 6.69856
75 3M3E GAL A2G NPO 6.8323
76 5X80 SAL 6.875
77 2GC0 PAN 6.91489
78 5NBP BGC BGC BGC 6.98529
79 4J25 OGA 6.9869
80 1NF8 BOG 7.07071
81 5AZC PGT 7.07071
82 6BMS POV 7.07071
83 4UBS DIF 7.07071
84 3HYW DCQ 7.07071
85 5IM3 DTP 7.07071
86 1ONX ASP 7.07071
87 4NKW PLO 7.07071
88 2PFC PLM 7.07071
89 3G58 988 7.07071
90 1YYE 196 7.07071
91 5C3R AKG 7.07071
92 5C3R HMU 7.07071
93 3STD MQ0 7.07071
94 6BMS PLM 7.07071
95 6GD6 EVB 7.07071
96 1LFO OLA 7.07071
97 4MUS 2D8 7.109
98 4DW4 U5P 7.18563
99 3RDO BTN 7.18954
100 1OQC FAD 7.2
101 2FP2 TSA 7.22892
102 4Q6R 30J 7.36842
103 5DG2 GAL GLC 7.40741
104 5XJ7 87O 7.46269
105 3BJC WAN 7.46888
106 4HBM 0Y7 7.5
107 5CYV WCA 7.53425
108 6BU0 IHP 7.63359
109 4MOB ADP 7.6555
110 4DOL PLM 7.6555
111 5HV0 AKG 7.6555
112 3GFZ FMN 7.7193
113 5WRE 7TL 7.74194
114 4DOO DAO 7.80488
115 2XOM GAL GAL GAL 7.89474
116 1UBY DMA 7.90191
117 3KO0 TFP 7.92079
118 3U5S FAD 7.93651
119 4DE3 DN8 7.98479
120 1N8V BDD 8.03571
121 5X7Q ACR 8.07018
122 2AXR ABL 8.07018
123 5X7Q GLC GLC GLC GLC GLC 8.07018
124 5GUE GGS 8.07018
125 4UMJ BFQ 8.08081
126 2HHP FLC 8.08081
127 5N26 CPT 8.08081
128 1SDW IYT 8.08081
129 4QO5 NAG 8.08081
130 5UGW GSH 8.08081
131 5EO8 TFU 8.08081
132 5LUN OGA 8.08081
133 3NV3 GAL NAG MAN 8.08081
134 2OZ5 7XY 8.08081
135 2I6A 5I5 8.08081
136 1TO9 HMH 8.08081
137 2YJD YJD 8.08081
138 3KMR EQN 8.08081
139 1U3R 338 8.08081
140 3OLL EST 8.08081
141 3UST FAD 8.08081
142 3KMZ EQO 8.08081
143 5N0F 7K2 8.08081
144 1ZPD CIT 8.09859
145 4ZU4 4TG 8.10811
146 2R5V HHH 8.12325
147 4TV1 36M 8.13397
148 4V3I ASP LEU THR ARG PRO 8.13397
149 4MGA 27L 8.13397
150 5HCN DAO 8.13397
151 4TUZ 36J 8.13397
152 5HYR EST 8.13397
153 4MGD 27N 8.13397
154 5DXE EST 8.13397
155 5WGD EST 8.13397
156 4MG8 27J 8.13397
157 3UUD EST 8.13397
158 5WGQ EST 8.13397
159 4MGB XDH 8.13397
160 2BJ4 OHT 8.13397
161 4MG7 27H 8.13397
162 4RLT FSE 8.16327
163 6EOP F15 8.29876
164 3WG3 A2G GAL NAG FUC 8.42697
165 3I8T LBT 8.53659
166 1H4H XYP XYS XYP 8.61244
167 5ODY 9SK 8.69565
168 5TVI MYR 8.69565
169 5OLK DTP 8.71369
170 1TV5 N8E 8.77193
171 3NJQ NJQ 8.80829
172 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 8.82353
173 2IYG FMN 8.87097
174 1IS3 LAT 8.88889
175 4ZGM 32M 9.01639
176 4WVW SLT 9.02778
177 1Q7E MET 9.09091
178 3N7S 3N7 9.09091
179 1YRX FMN 9.09091
180 5NFB 8VT 9.09091
181 4G86 BNT 9.09091
182 5C5T AKG 9.09091
183 5XEG AKG 9.09091
184 3MHA Z69 9.09091
185 4KWD JF2 9.09091
186 5K7H IVC 9.09091
187 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 9.12863
188 5B25 4QJ 9.12863
189 4XCP PLM 9.41177
190 4D4U FUC GAL 9.54357
191 4D52 GXL 9.54357
192 4D52 GIV 9.54357
193 4D4U FUC GAL NAG 9.54357
194 4D4U FUC GAL NDG FUC 9.54357
195 3MF2 AMP 9.54357
196 4I90 CHT 9.56938
197 3VMG 9CA 9.56938
198 5Y4R C2E 9.65517
199 4RYV ZEA 9.67742
200 2EAE LBT 9.82456
201 3T2W BTN 9.83607
202 2OVD DAO 9.89011
203 4ZSI GLP 9.94152
204 4ZSI 4R1 9.94152
205 5KD8 TNR 9.95851
206 2BS5 BGC GAL FUC 10
207 1R6N 434 10.101
208 3O01 DXC 10.101
209 3E70 GDP 10.101
210 1LSH PLD 10.101
211 1Y75 NAG 10.101
212 6E08 NAP 10.101
213 3H9A PPY 10.101
214 3EE4 MYR 10.101
215 1R5L VIV 10.101
216 4INB 1F6 10.101
217 4Q86 AMP 10.101
218 1GA2 BGC BGC 10.101
219 3QRC SCR 10.1911
220 5KAU RHQ 10.303
221 1NU4 MLA 10.3093
222 5V3D FCN 10.3448
223 1TMX HGX 10.3734
224 1TW4 CHD 10.4
225 4OAS 2SW 10.4167
226 4XZ3 ACP 10.4348
227 1SLT NDG GAL 10.4478
228 2P7Q GG6 10.5263
229 3VVY ET 10.5263
230 1YIQ PQQ 10.5263
231 4LWU 20U 10.5882
232 4CQK PIO 10.6383
233 4WGF HX2 10.7317
234 3WV6 GAL GLC 10.7884
235 3WV6 GAL BGC 10.7884
236 5M37 9SZ 10.8696
237 5M36 9SZ 10.917
238 1A78 TDG 11.1111
239 3RGA LSB 11.1111
240 2AK3 AMP 11.1111
241 2P1C GG3 11.1111
242 5UC9 MYR 11.1111
243 3EW2 BTN 11.1111
244 4G19 GSH 11.1111
245 3RDE OYP 11.1111
246 5Y79 3PG 11.1111
247 3WBG 2AN 11.1111
248 5DQ8 FLF 11.1111
249 5W19 9TD 11.1111
250 3N0Y APC 11.1732
251 3TDC 0EU 11.2033
252 5OSW DIU 11.2033
253 3HR1 PF9 11.2033
254 5XLY C2E 11.2782
255 2Z77 HE7 11.5108
256 1XMY ROL 11.5789
257 1XM4 PIL 11.5789
258 1XMU ROF 11.5789
259 5N8V KZZ 11.5942
260 2BCG GER 11.6183
261 3LDW ZOL 11.6183
262 2FDW D3G 11.6183
263 3LDW IPE 11.6183
264 2X24 X24 11.6183
265 2AGC DAO 11.7284
266 2AGC MYR 11.7284
267 1RV1 IMZ 11.7647
268 5BVT PAM 11.9403
269 5L6G XYP 11.9617
270 3OKI OKI 11.9617
271 5ICK FEZ 11.9617
272 4OIV XX9 11.9617
273 1JR8 FAD 11.9658
274 2HJ3 FAD 12
275 3IWK NAD 12.0332
276 2HZQ STR 12.069
277 5FH7 5XL 12.0968
278 5W7B MYR 12.1212
279 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 12.1212
280 4JH6 FCN 12.1212
281 3B6C SDN 12.1212
282 2QK4 ATP 12.1212
283 4COL DTP 12.1212
284 3AJH BL3 12.1212
285 2OKL BB2 12.4324
286 4DXJ 0M9 12.4402
287 1JNQ EGT 12.4402
288 2O1V ADP 12.4481
289 1KGI T4A 12.5984
290 4I67 G G G RPC 12.6437
291 3ZW2 GAL FUC 12.6437
292 3ZW2 NAG GAL FUC 12.6437
293 4V1F BQ1 12.7907
294 3FAL REA 12.8099
295 3FAL LO2 12.8099
296 4QA8 PJZ 12.9825
297 2GWH PCI 13.1313
298 4DS8 A8S 13.1313
299 5MN0 A8S 13.1313
300 3EYK EYK 13.1313
301 4IBF 1D5 13.1313
302 3PQB VGP 13.1313
303 5W99 A1V 13.1313
304 4XB4 45D 13.1579
305 5K53 STE 13.278
306 1J78 VDY 13.278
307 5IKR ID8 13.278
308 1SWG BTN 13.2812
309 6CI7 ACP 13.3333
310 6CIB ADP 13.3333
311 5GLT BGC GAL NAG GAL 13.3803
312 4H69 10Y 13.4021
313 5H9Q TD2 13.5484
314 2WT2 GAL NAG GAL NAG GAL NAG 13.7026
315 6BVK EAV 13.7725
316 6BVM EBV 13.7725
317 2VWA PTY 13.8614
318 2OBD PCW 13.8756
319 2OBD 2OB 13.8756
320 1DTL BEP 14.1414
321 1M2Z BOG 14.1414
322 4W9N TCL 14.1414
323 6BMM OLB 14.1414
324 5CX6 CDP 14.1414
325 3SHZ 5CO 14.1414
326 3QKD HI0 14.1414
327 1X0P FAD 14.1414
328 2YG2 S1P 14.1414
329 5M77 7K2 7K3 14.1414
330 2ZSC BTN 14.1414
331 4J0M BLD 14.1414
332 1NHZ 486 14.1414
333 6GL8 F3Q 14.1414
334 4QVX 3CQ 14.1414
335 4Y24 TD2 14.2857
336 5U97 PIT 14.3541
337 4H6B 10X 14.359
338 5XNA SHV 14.4928
339 5CHR 4NC 14.5985
340 1HBK MYR 14.6067
341 3HLX PQQ 14.8325
342 1I7M PUT 14.9254
343 3WUD GLC GAL 15.1515
344 3RMK BML 15.1515
345 3W54 RNB 15.1515
346 3W68 VIV 15.1515
347 4TQ3 GPP 15.1515
348 2JFN UMA 15.1515
349 1ZDU P3A 15.1515
350 5EPQ OLA 15.2439
351 6B21 C9V 15.311
352 1XVB 3BR 15.311
353 2VL8 CTS 15.311
354 5B09 4MX 15.3846
355 1VYF OLA 15.5556
356 3PNA CMP 15.5844
357 1OPB RET 15.6716
358 5B4B LP5 15.7258
359 3ZXE PGZ 15.7895
360 4F4S EFO 15.7895
361 4OKZ 3E9 15.7895
362 2YMZ LAT 16.1538
363 2ZHL NAG GAL GAL NAG 16.1616
364 4UCC ZKW 16.1616
365 2JC9 ADN 16.1616
366 3AQT RCO 16.1616
367 3VV1 GAL FUC 16.1616
368 5VRH OLB 16.1616
369 4NSQ COA 16.1616
370 4GBD MCF 16.1616
371 4J6C STR 16.1826
372 3WDX BGC BGC GLC 16.1826
373 2V95 HCY 16.2679
374 5UMY TNN 16.4286
375 2D0V PQQ 16.5975
376 5OO5 UUA 16.9355
377 2HFN FMN 16.9935
378 1ID0 ANP 17.1053
379 4RC8 STE 17.1171
380 4YSX E23 17.1717
381 4MLO PAM 17.1717
382 4OAR 2S0 17.1717
383 4LIT AKG 17.1717
384 1F52 ADP 17.1717
385 4DK7 0KS 17.1717
386 3THR C2F 17.1717
387 1SR7 MOF 17.1717
388 4V1T ADP 17.1875
389 5FPX GLY SER SER HIS HIS HIS HIS HIS 17.6991
390 4NG2 OHN 17.6991
391 3SAO NKN 18.125
392 1I0B PEL 18.1818
393 1ZED PNP 18.1818
394 4M1U A2G MBG 18.5714
395 4LA7 A1O 18.6528
396 1LN1 DLP 18.6603
397 4O08 PO6 18.6722
398 1ZEI CRS 18.8679
399 1DKF OLA 18.8841
400 1DKF BMS 18.8841
401 3SP6 IL2 19.1919
402 3ET1 ET1 19.1919
403 4OGQ 1O2 19.3548
404 4OGQ 7PH 19.3548
405 4OGQ SQD 19.3548
406 4V2O CLQ 19.5122
407 5Z84 CHD 20
408 1ULE GLA GAL NAG 20
409 5ZCO CHD 20
410 2DYS PGV 20
411 5W97 CHD 20
412 5ZCO PGV 20
413 2DYR PGV 20
414 2DYR TGL 20
415 5ZCO PEK 20
416 5Z84 PGV 20
417 5Z84 PEK 20
418 4JHG ZEA 20.202
419 1J3R 6PG 20.202
420 2D6M LBT 20.202
421 5K52 OCD 20.202
422 5TPV TYD 20.202
423 1Y52 BTN 20.202
424 5K21 6QF 20.202
425 4YLZ LAT NAG GAL 20.2614
426 6CS8 F9Y 21.2121
427 2QJY UQ2 21.2121
428 4IAW LIZ 21.2121
429 4OIC A8S 21.2121
430 4DR9 BB2 21.2121
431 3KDJ A8S 21.2121
432 6DIO CIT 21.5768
433 5VGS 9A4 21.6561
434 2Q4G CIT 21.7054
435 3VSV XYP 22.0096
436 1T0S BML 22.093
437 2ET1 GLV 22.2222
438 4O1Z MXM 22.8216
439 5LX9 OLB 22.9665
440 5J75 6GQ 22.9665
441 2WOR 2AN 23
442 3OYW TDG 23.1343
443 1W6O LAT 23.1343
444 1GZW GAL BGC 23.1343
445 1W6P NDG GAL 23.1343
446 5Y02 MXN 23.2323
447 5Y02 HBX 23.2323
448 6C0B PAM 23.2323
449 3RY9 1CA 24.2424
450 1FP1 HCC 24.2424
451 5MWE TCE 24.2857
452 2Y69 CHD 24.2857
453 4JZB P2H 25.3589
454 4K10 NI9 25.3589
455 4JZX 476 25.3589
456 4RJD TFP 25.7576
457 4K55 H6P 26.6129
458 1LRW PQQ 27.7108
459 3BEJ MUF 28
460 1FM9 9CR 28
461 2EG5 SAH 29.2929
462 2C1Q BTN 29.3651
463 1U0A BGC BGC BGC BGC 30.303
464 3KPE TM3 30.7692
465 3X01 AMP 31.3131
466 2UW1 GVM 34.3434
467 5NIU 8YZ 34.375
468 4QXB OGA 35.2941
469 1U4L H1S 35.2941
470 5C1M OLC 41.6
471 5C1M CLR 41.6
472 5LWY OLB 47.6636
473 5NBW 8SK 48.1308
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