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Receptor
PDB id Resolution Class Description Source Keywords
4WO4 2.5 Å NON-ENZYME: IMMUNE THE MOLECULAR BASES OF DELTA/ALPHA BETA T CELL-MEDIATED ANTI RECOGNITION. HOMO SAPIENS IMMUNITY IMMUNE SYSTEM
Ref.: THE MOLECULAR BASES OF DELTA / ALPHA BETA T CELL-ME ANTIGEN RECOGNITION. J.EXP.MED. V. 211 2599 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG FUC A:307;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG FUC BMA A:301;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG A:305;
Invalid;
none;
submit data
408.404 n/a O=C(N...
JLS A:310;
Valid;
none;
submit data
828.253 C48 H93 N O9 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WO4 2.5 Å NON-ENZYME: IMMUNE THE MOLECULAR BASES OF DELTA/ALPHA BETA T CELL-MEDIATED ANTI RECOGNITION. HOMO SAPIENS IMMUNITY IMMUNE SYSTEM
Ref.: THE MOLECULAR BASES OF DELTA / ALPHA BETA T CELL-ME ANTIGEN RECOGNITION. J.EXP.MED. V. 211 2599 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 4WO4 - JLS C48 H93 N 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: JLS; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 JLS 1 1
2 DB6 0.897727 1
3 AGH 0.8875 0.981481
4 0SH 0.8875 0.981481
5 PBS 0.8875 0.981481
6 F61 0.8875 0.981481
7 FEE 0.841463 0.981481
8 GM3 0.752941 0.962963
9 03F 0.733333 0.963636
10 C1Q 0.717172 0.912281
11 C8P 0.717172 0.912281
12 7LM 0.717172 0.912281
13 C8F 0.717172 0.852459
14 C6Q 0.707071 0.912281
15 GAL SPH NER 0.602041 0.910714
16 7LP 0.589286 0.866667
17 BGC 18C GAL 0.586538 0.929825
18 QUV 0.568965 0.779412
19 CIS 0.567308 0.726027
20 QUY 0.550459 0.868852
21 LGN 0.544643 0.929825
22 IGC 0.544643 0.929825
23 GSL 0.541667 0.877193
24 SLF 0.538462 0.726027
25 EIS 0.538462 0.726027
26 1O2 0.534653 0.781818
27 3TF 0.529412 0.781818
28 GAL SPH EIC 0.504587 0.894737
29 1L2 0.495413 0.781818
30 0SG 0.464286 0.712329
31 GGD 0.448276 0.754386
32 LAT SPH OCA 0.447368 0.864407
33 SFT 0.447368 0.726027
34 LAT SPH DAO 0.432432 0.862069
35 LAT SPH OLA 0.432432 0.862069
36 DGD 0.418182 0.736842
37 BNG 0.413793 0.740741
38 BOG 0.413793 0.740741
39 HSJ 0.413793 0.740741
40 KGM 0.402299 0.740741
41 B7G 0.402299 0.740741
42 BGC 18C GAL SIA 0.401361 0.870968
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WO4; Ligand: JLS; Similar sites found with APoc: 490
This union binding pocket(no: 1) in the query (biounit: 4wo4.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 4WG0 CHD None
3 1OGX EQU 1.52672
4 5FQK 6NT 2.23048
5 3ZJX BOG 3.26531
6 5V3Y 5V8 3.64964
7 3H22 B53 3.67347
8 4UBS DIF 3.86473
9 3P7N FMN 3.86473
10 3E70 GDP 4
11 4YGF AZM 4
12 5HW4 SAM 4.08163
13 1QKQ MAN 4.22535
14 2VEG PMM 4.37956
15 2C5S AMP 4.37956
16 4RT1 C2E 4.46429
17 4KJG 4NP 4.4898
18 1YC4 43P 4.54545
19 6FOF LAT 4.59184
20 4D4U FUC GAL NAG 4.74453
21 4D52 GIV 4.74453
22 4DXD 9PC 4.79798
23 6B21 C9V 4.83092
24 1EYE PMM 4.89796
25 3RGA LSB 5
26 2F7A BEZ 5
27 5CPR 539 5
28 1IIU RTL 5
29 3B00 16A 5
30 6GNO XDI 5.18518
31 2GWH PCI 5.31401
32 6BR8 6OU 5.31401
33 6BR8 PGV 5.31401
34 4CJN MUR 5.31401
35 5LUN OGA 5.31401
36 2FB3 MET 5.31401
37 6BU0 IHP 5.34351
38 4RHP PEF 5.53191
39 4BJ8 BTN 5.55556
40 4K55 H6P 5.64516
41 3AQT RCO 5.71429
42 2CB8 MYA 5.74713
43 4MOB ADP 6
44 5TZO 7V7 6
45 5HV0 AKG 6
46 3BJC WAN 6
47 3JUQ AJD 6
48 1YP0 PEF 6
49 3NZ1 3NY 6
50 4YBN FAD 6
51 4DOO DAO 6
52 3JUQ AKD 6
53 2NSX IFM 6
54 4IAW LIZ 6
55 1A78 TDG 6
56 3T1A 5MA 6
57 4DE3 DN8 6.08365
58 3LDW IPE 6.12245
59 3LDW ZOL 6.12245
60 6BR9 PGV 6.20438
61 6BR9 6OU 6.20438
62 1KGI T4A 6.29921
63 2GC0 PAN 6.38298
64 5BU3 4W9 6.52174
65 5FPN KYD 6.53061
66 3T2W BTN 6.55738
67 6A0S NDP 6.56934
68 2OVD DAO 6.59341
69 1F9V ADP 6.76329
70 2CDO GAL AAL GAL AAL GAL AAL 6.875
71 2J5B TYE 6.93431
72 1ZPD CIT 6.93431
73 2VL1 GLY GLY 7
74 5KJW 53C 7
75 5LHT TIH 7
76 4WCX MET 7
77 6EWZ APC 7
78 3HOK Q80 7
79 1OI6 TMP 7
80 4WN5 MVC 7
81 1VCE SAH 7
82 1RQJ RIS 7
83 2ZMF CMP 7
84 4H6U ACO 7
85 4RYV ZEA 7.09677
86 1F52 ADP 7.24638
87 4WGF HX2 7.31707
88 1VR0 3SL 7.34694
89 3SHZ 5CO 7.34694
90 5N0L ILE 7.54717
91 3A16 PXO 7.66423
92 1Z03 OCH 7.66423
93 4FFG 0U8 7.72947
94 5LKC FUC GLA A2G 7.72947
95 4OAR 2S0 7.75194
96 1OFZ FUC 7.7551
97 1K2V DEF 7.7551
98 4GGZ BTN 7.82609
99 3FW3 ETS 7.89474
100 1KDK DHT 7.9096
101 3NV3 GAL NAG MAN 7.97101
102 5Y4R C2E 8
103 6CB2 OLC 8
104 3ZGJ RMN 8
105 4NPL AKG 8
106 2V5E SCR 8
107 3B99 U51 8
108 3ROE THM 8
109 5OCG 9R5 8
110 4RD0 GDP 8
111 5IKI A9H 8
112 3JU6 ANP 8
113 6ALW BMJ 8
114 1OS7 AKG 8
115 1OS7 TAU 8
116 2WME NAP 8
117 3KFF XBT 8.02469
118 3KFF ZBT 8.02469
119 3TDC 0EU 8.0292
120 1N8V BDD 8.03571
121 5EJL C2E 8.06452
122 4XMF HSM 8.15217
123 5L2R MLA 8.21256
124 4UMJ BFQ 8.21256
125 4KBA 1QM 8.21256
126 3FAL REA 8.21256
127 4V3I ASP LEU THR ARG PRO 8.21256
128 3H0A 9RA 8.21256
129 1RDT L79 8.21256
130 1F5F DHT 8.29268
131 4QAC KK3 8.29493
132 1ZOY UQ1 8.33333
133 5C8W PCG 8.39161
134 1HXD BTN 8.39416
135 1DKF OLA 8.51064
136 1Y7P RIP 8.52018
137 2R0H CTO 8.53659
138 4G86 BNT 8.57143
139 5OLK DTP 8.57143
140 1XQP 8HG 8.57143
141 5UV1 0FV 8.75912
142 2HJ3 FAD 8.8
143 2VWA PTY 8.91089
144 1N5S ADL 8.92857
145 4EE7 PIS 8.97959
146 2BHW NEX 9
147 1TW4 CHD 9
148 3W5N RAM 9
149 3HYW DCQ 9
150 5A86 D7E 9
151 4WX0 HXD 9
152 2AGC DAO 9
153 5DCH 1YO 9
154 5I0U DCY 9
155 6BMS POV 9
156 2JIG PD2 9
157 6BMS PLM 9
158 2C49 ADN 9
159 5FP4 YC8 9
160 1NRL SRL 9
161 1U0A BGC BGC BGC BGC 9
162 2R5V HHH 9
163 3CBC DBS 9.09091
164 1YRX FMN 9.09091
165 4RF7 ARG 9.12409
166 5B0I BOG 9.12409
167 2F99 AKV 9.15033
168 2VFT SOR 9.17874
169 3KP6 SAL 9.27152
170 4V1F BQ1 9.30233
171 2WLG SOP 9.30233
172 3OQJ 3CX 9.33852
173 3KV4 OGA 9.38776
174 4Y3O OGA 9.38776
175 3B6R ADP 9.48905
176 5GLT BGC GAL NAG GAL 9.48905
177 4MRP GSH 9.66184
178 5W10 CMP 9.74359
179 3UW4 MAA CHG PRO 0DQ 9.78261
180 1I7M CG 9.79592
181 1I7M PUT 9.79592
182 6GW4 CHO 9.79592
183 6CZI 38E 9.82143
184 4ZGM 32M 9.83607
185 2HHP FLC 9.85401
186 2ICK DMA 9.87124
187 1DTL BEP 9.93789
188 5JSP DQY 9.95025
189 5M36 9SZ 10
190 1OFL NGK GCD 10
191 6E1Q CFA 10
192 6BMM OLB 10
193 5M37 9SZ 10
194 5TFZ 7BC 10
195 1UNB AKG 10
196 1UNB PN1 10
197 4RKX 3S9 10
198 3NNF AKG 10
199 2P5B OGA 10
200 2GMH UQ5 10
201 3HR1 PF9 10
202 4BCS BTN 10
203 2Z5Y HRM 10
204 2W90 6PG 10
205 5B25 4QJ 10
206 3WG3 A2G GAL NAG FUC 10.1124
207 1NF8 BOG 10.1449
208 3O01 DXC 10.1449
209 3H0L ADP 10.219
210 1OPB RET 10.4478
211 2XOM GAL GAL GAL 10.5263
212 3SHR CMP 10.5839
213 4HWT 1B2 10.628
214 4JZB P2H 10.628
215 4JZX 476 10.628
216 2BMB PMM 10.628
217 2Z77 HE7 10.7914
218 2Z77 NCA 10.7914
219 4B1M FRU FRU 10.8108
220 1YYE 196 10.8209
221 5K52 OCD 10.9434
222 5MTE BB2 10.9489
223 6FA4 D1W 10.9827
224 5UGW GSH 11
225 4MGA 27L 11
226 1SLT NDG GAL 11
227 4TV1 36M 11
228 1XMY ROL 11
229 4WOE ADP 11
230 4HBM 0Y7 11
231 1I0B PEL 11
232 5K53 STE 11
233 6D61 4AA 11
234 3G58 988 11
235 1XM4 PIL 11
236 3SAO NKN 11
237 4MGB XDH 11
238 4TUZ 36J 11
239 3SAO DBH 11
240 1UMZ BGC BGC XYS BGC XYS GAL 11
241 4MGD 27N 11
242 5HYR EST 11
243 1JAY F42 11
244 1XMU ROF 11
245 3CF6 SP1 11
246 4MG8 27J 11
247 2QZO KN1 11
248 5WGD EST 11
249 5DXE EST 11
250 3UUD EST 11
251 5WGQ EST 11
252 2BJ4 OHT 11
253 2QA8 GEN 11
254 4MG7 27H 11
255 2C3Q GTX 11
256 4QCK ASD 11
257 3W54 RNB 11.1111
258 2BS5 BGC GAL FUC 11.1111
259 1NE6 SP1 11.1111
260 3KYF 5GP 5GP 11.2554
261 4NS0 PIO 11.2782
262 1VRP ADP 11.3139
263 4EKV BTN 11.3208
264 2WPU KYT 11.3208
265 1NU4 MLA 11.3402
266 4OAS 2SW 11.4583
267 4B1L FRU 11.5152
268 5HWV MBN 11.5385
269 5YJS SAL 11.5942
270 1WBI BTN 11.6279
271 1SDW IYT 11.6788
272 1SWG BTN 11.7188
273 3IWD M2T 11.7647
274 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 12
275 1ULE GLA GAL NAG 12
276 2YVE MBT 12
277 5T96 79J 12
278 4YRI 4JH 12
279 3N0Y APC 12
280 3OKI OKI 12
281 6D5L FW7 12
282 5VNF VAL THR SER VAL VAL 12
283 4BAE RWX 12
284 6D5J FV4 12
285 6D5H FV7 12
286 1DMY AZM 12
287 3FYS PLM 12
288 1ZB6 DIN 12
289 1U3R 338 12.0332
290 5U7W ADE 12.0438
291 2HZQ STR 12.069
292 5L6G XYP 12.0773
293 2RH1 CAU 12.0773
294 2YJD YJD 12.0833
295 3OLL EST 12.0833
296 3QRC SCR 12.1019
297 3IWJ NAD 12.2449
298 5G48 1FL 12.4088
299 3M3E GAL A2G NPO 12.4224
300 4XB4 45D 12.5
301 1QY1 PRZ 12.6437
302 2C1Q BTN 12.6984
303 5M6N 7H9 12.7119
304 4OR7 25U 12.7273
305 3ZO7 K6H 12.766
306 5XLY C2E 12.782
307 3KO0 TFP 12.8713
308 1RV1 IMZ 12.9412
309 4YSX E23 13
310 5DEQ ARA 13
311 4J25 OGA 13
312 3WDX BGC BGC GLC 13
313 4OFG PCG 13
314 2ZSC BTN 13
315 4FE2 AIR 13
316 4MTI 2DX 13.0435
317 5NBP BGC BGC BGC 13.0612
318 2F2G HMH 13.1222
319 2Q4X HMH 13.1222
320 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
321 1R6N 434 13.2701
322 4I9B NAD 13.4694
323 1SBR VIB 13.5
324 6CGN DA 13.5266
325 5T7I LAT NAG GAL 13.5484
326 6CAY ERG 13.6095
327 1NYW DAU 13.7056
328 3ZW2 NAG GAL FUC 13.7931
329 2DIO EOD 13.8298
330 5CHR 4NC 13.8686
331 2XG5 EC2 13.8728
332 2XG5 EC5 13.8728
333 3OF1 CMP 13.8776
334 4H69 10Y 13.9175
335 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 14
336 5F6U 5VK 14
337 5TPV TYD 14
338 5W0N UPU 14
339 4OCT AKG 14
340 3AJH BL3 14
341 2O1O RIS 14
342 1W6P NDG GAL 14.1791
343 1W6O LAT 14.1791
344 5K21 6QF 14.1844
345 3UWB BB2 14.2857
346 3ACL 3F1 14.4928
347 5N8V KZZ 14.4928
348 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 14.5985
349 2UZ2 BTN 14.6154
350 5MRH Q9Z 14.6939
351 4BG4 ADP 14.6939
352 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 14.7541
353 1NQ7 ARL 14.7541
354 1MFI FHC 14.9123
355 2WOR 2AN 15
356 2CIX CEJ 15
357 1XZ3 ICF 15
358 1Y52 BTN 15
359 2NZ2 CIR 15
360 5KWW 6YA 15
361 6E08 NAP 15
362 3RMK BML 15
363 5H9Y BGC BGC BGC BGC 15
364 3THR C2F 15
365 4OE4 NAD 15
366 4BPZ GLC BGC BGC 15
367 5X7Q ACR 15.5102
368 5X7Q GLC GLC GLC GLC GLC 15.5102
369 5X7Q GLC GLC GLC BGC 15.5102
370 5X7Q GLC GLC GLC GLC 15.5102
371 5X7Q GLC GLC 15.5102
372 5VX9 FUC GAL NAG GAL BGC 15.528
373 3VV1 GAL FUC 15.625
374 1JX6 AI2 15.6934
375 3GFZ FMN 15.6934
376 4F4S EFO 15.7895
377 3EFS BTN 15.8798
378 4NKW PLO 15.9184
379 1TV5 N8E 16
380 1J3R 6PG 16
381 3G5K BB2 16
382 5H9Q TD2 16.129
383 5CX6 CDP 16.4234
384 5B4B LP5 16.5323
385 4RC8 STE 16.6667
386 5V4R MGT 16.6667
387 1GPM AMP 16.7883
388 5YRV 5AD 16.7883
389 5FPX GLY SER SER HIS HIS HIS HIS HIS 16.8142
390 3TL1 JRO 16.9811
391 2D6M LBT 17
392 3RGZ BLD 17
393 3VSV XYP 17
394 2P7Q GG6 17
395 4DR9 BB2 17
396 5TVF CGQ 17.1533
397 4O9S 2RY 17.2093
398 2YLD CMO 17.3228
399 5FUI APY 17.4242
400 2ZHL NAG GAL GAL NAG 18
401 3WV6 GAL BGC 18
402 3WV6 GAL GLC 18
403 1ZED PNP 18
404 3CM2 X23 18
405 5IM3 DTP 18
406 4XCB AKG 18
407 4DK7 0KS 18
408 5O9W AKG 18
409 5OQW A4E 18
410 1VPV PLM 18
411 1UYY BGC BGC 18.3206
412 4M26 AKG 18.3575
413 1OGZ EQU 18.4
414 2VSL MAA LYS PRO PHE 18.75
415 1J78 VDY 18.7755
416 3ZXE PGZ 18.797
417 5TBM 79A 19
418 2NPA MMB 19
419 1ZP9 ATP 19
420 1HBK MYR 19.1011
421 1HBK COA 19.1011
422 5BVS EIC 19.697
423 3N7S 3N7 19.7917
424 3WUD GLC GAL 19.8529
425 4LIT AKG 20
426 4CCN OGA 20
427 5N2D 8J8 20.1389
428 4YLZ LAT NAG GAL 20.2614
429 4ZU4 4TG 20.2703
430 5V3D FCN 20.6897
431 3OCP CMP 20.8633
432 5KEW 6SB 21
433 3ZF8 GDP 21
434 4Y24 TD2 21.4286
435 5X3R 7Y3 21.4634
436 4KU7 PCG 21.5686
437 1LFO OLA 22
438 3U6W KIV 22
439 1SR9 KIV 22
440 2QCX PF1 22
441 5UC9 MYR 22
442 3JQ3 ADP 22
443 4PAB THG 22
444 4H6B 10X 22.0513
445 4H6B 10Y 22.0513
446 6CS8 F9Y 22.1122
447 5NIU 8YZ 22.6562
448 1NKI PPF 22.963
449 1LSH PLD 23
450 1U6R ADP 23
451 2H8H H8H 23
452 5N2F 8HW 23.3871
453 4OGQ 7PH 24.1379
454 3OYW TDG 24.6269
455 3KYG 5GP 5GP 25
456 1X0P FAD 25
457 5LX9 OLB 25.1208
458 5EZU MYR 25.8427
459 5W7B MYR 26
460 2Y69 CHD 26.25
461 2RDE C2E 27
462 3MTX PGT 27
463 6GMN F4E 27.8846
464 6A5Y 9CR 28
465 5LRT ADP 28
466 5J75 6GQ 28.0193
467 1M2Z BOG 28.5714
468 1DZK PRZ 28.6624
469 5AZC PGT 29
470 4LOO SB4 29
471 4IGQ THR M3L GLN 30
472 2XN5 FUN 30
473 4JH6 FCN 30.4348
474 5VRH OLB 32
475 2UW1 GVM 32
476 2BCG GER 33.8164
477 2OBD 2OB 34
478 5Z84 CHD 35.5932
479 5ZCO CHD 35.5932
480 5W97 CHD 35.5932
481 2DYR PGV 35.5932
482 5ZCO PEK 35.5932
483 4S1D 41M 44.3925
484 5C1M OLC 44.8
485 5C1M CLR 44.8
486 5X2N ALA 45.1613
487 3QXV MTX 46.0317
488 5NBW 8SK 46.2617
489 5OCA 9QZ 49.3088
490 5LWY OLB 49.5327
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