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Receptor
PDB id Resolution Class Description Source Keywords
4WOV 1.8 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DO COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(MET3 ,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,111 -YL]PYRIDIN-2-YL}METHY L)ACETAMIDE HOMO SAPIENS KINASE TYK2 PSEUDOKINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: TYROSINE KINASE 2-MEDIATED SIGNAL TRANSDUCTION IN T LYMPHOCYTES IS BLOCKED BY PHARMACOLOGICAL STABILIZA ITS PSEUDOKINASE DOMAIN. J.BIOL.CHEM. V. 290 11061 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3SM B:901;
A:901;
Valid;
Valid;
none;
none;
ic50 = 72 nM
379.416 C19 H21 N7 O2 CNc1c...
SO4 A:903;
B:902;
B:904;
A:902;
B:903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WOV 1.8 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DO COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(MET3 ,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,111 -YL]PYRIDIN-2-YL}METHY L)ACETAMIDE HOMO SAPIENS KINASE TYK2 PSEUDOKINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: TYROSINE KINASE 2-MEDIATED SIGNAL TRANSDUCTION IN T LYMPHOCYTES IS BLOCKED BY PHARMACOLOGICAL STABILIZA ITS PSEUDOKINASE DOMAIN. J.BIOL.CHEM. V. 290 11061 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4WOV ic50 = 72 nM 3SM C19 H21 N7 O2 CNc1c2c(c3....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4WOV ic50 = 72 nM 3SM C19 H21 N7 O2 CNc1c2c(c3....
2 5C03 Kd = 15 uM AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5UT4 Kd = 42 uM DQX C27 H28 F2 N6 O c1cc(c2c(c....
2 5USZ Kd = 106 nM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
3 4FVR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 5I4N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 5UT5 - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
6 4FVQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5UT0 - 35R C19 H23 N7 O2 c1cc2c(cc1....
8 5UT6 Kd = 57.3 uM 8MY C15 H13 N7 O c1cc(ccc1C....
9 5UT2 - 3YT C19 H23 N9 O c1cc(cc(c1....
10 5UT3 - IK1 C12 H11 N3 O2 S c1ccc(cc1)....
11 5UT1 - 7DZ C19 H23 F2 N5 O2 C[C@H]1C(=....
12 4WOV ic50 = 72 nM 3SM C19 H21 N7 O2 CNc1c2c(c3....
13 5C03 Kd = 15 uM AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3SM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3SM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WOV; Ligand: 3SM; Similar sites found with APoc: 436
This union binding pocket(no: 1) in the query (biounit: 4wov.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3VPD ANP 0.711744
2 3WO0 ADP 0.946372
3 3WO0 ALA 0.946372
4 5EQY 5RA 1.26183
5 4U7W NDP 1.26183
6 3KJS DQ1 1.57729
7 3KJS NAP 1.57729
8 4BGB ADP 1.57729
9 4IA6 EIC 1.57729
10 2WYA HMG 1.57729
11 2VNI A2P 1.83824
12 2VNI FAD 1.83824
13 5I35 ANP 1.89274
14 2VPQ ANP 1.89274
15 4OCJ NDG 1.89274
16 4OCV ANP 1.89274
17 4UWH JXM 1.89274
18 5OES ADP 1.89274
19 4MO2 FDA 1.90217
20 4MO2 FAD 1.90217
21 3RG9 WRA 2.08333
22 2YW2 ATP 2.2082
23 4YDQ HFG 2.2082
24 1FUR MLT 2.2082
25 3TY5 ATP 2.2082
26 4WOE 3S5 2.2082
27 4PZ6 GMP 2.2082
28 5UAV TFB 2.2082
29 5UAV NDP 2.2082
30 4R78 AMP 2.26537
31 2PUL ACP 2.52366
32 2Q7D ANP 2.52366
33 5MLR GRQ 2.52366
34 5MLR NAP 2.52366
35 2V6G NAP 2.52366
36 2V58 LZJ 2.52366
37 3PDT ADP 2.52366
38 1HFU NAG NDG 2.52366
39 1EE0 CAA 2.52366
40 4DFU QUE 2.52366
41 2QK4 ATP 2.52366
42 5WX3 COA 2.52366
43 3PN1 IVH 2.52366
44 4LH7 1X8 2.52366
45 1GSA ADP 2.53165
46 4C5N PXL 2.53623
47 4C5N ACP 2.53623
48 3AKK ADP 2.83912
49 6EL3 NAP 2.83912
50 3D91 REM 2.83912
51 2RAB FAD 2.83912
52 3DNT ATP 2.83912
53 2IF8 ADP 2.83912
54 1PK8 ATP 2.8436
55 1AUX AGS 2.89389
56 1I7L ATP 2.91262
57 4LI4 AMP 2.94118
58 5ZCT ANP 2.94118
59 3BW2 FMN 2.98103
60 2CSN CKI 3.0303
61 3RE4 TO1 3.10078
62 1Z2P I3S 3.15457
63 1Z2P ACP 3.15457
64 3VOT ADP 3.15457
65 3KAL ADP 3.15457
66 5TT5 NAD 3.15457
67 5KF9 ACO 3.15457
68 4DP3 MMV 3.15457
69 4DP3 NDP 3.15457
70 3NKS ACJ 3.15457
71 4TVD BGC 3.15457
72 2WET FAD 3.15457
73 3HAV ATP 3.34448
74 2QV6 GTP 3.35821
75 4O1P ANP 3.47003
76 4BTK DTQ 3.47003
77 4Z24 FAD 3.47003
78 1E4E ADP 3.47003
79 3WVR AMP 3.47003
80 3K5I ADP 3.47395
81 3K5I AIR 3.47395
82 4I42 1HA 3.50877
83 4NFN 2KC 3.55987
84 1IOW PHY 3.59477
85 1IOW ADP 3.59477
86 2W9S NDP 3.72671
87 4OAV ACP 3.78549
88 5AWM ANP 3.78549
89 6C1S EFV 3.78549
90 1T36 ADP 3.78549
91 5YK1 ANP 3.78549
92 1FEC FAD 3.78549
93 3AWJ COA 3.78549
94 3GGO ENO 3.82166
95 3GGO NAI 3.82166
96 3WW2 SF9 3.90625
97 4WHZ 3NL 4.10095
98 3PTG 932 4.10095
99 5DZT AMP 4.10095
100 4GYI ADP 4.10095
101 3X01 AMP 4.10095
102 4LRJ ANP 4.14201
103 1ZTH ADP 4.26357
104 1ZP9 ATP 4.26357
105 2B9I ADP 4.4164
106 2B9F ADP 4.4164
107 4UX9 ANP 4.4164
108 4IZY 1J2 4.4164
109 2B9H ADP 4.4164
110 3ORQ ADP 4.4164
111 4NZN ANP 4.4164
112 4NZN 2OU 4.4164
113 2HGS ADP 4.4164
114 6AC9 ANP 4.4164
115 4D52 GXL 4.44444
116 4D52 GIV 4.44444
117 3ETH ATP 4.50704
118 5IGI ZIT 4.65116
119 5IGI GMP 4.65116
120 2WU6 DKI 4.73186
121 3E7O 35F 4.73186
122 2IO8 ADP 4.73186
123 5VZ0 ADP 4.73186
124 4MV1 ADP 4.73186
125 2B5W NAP 4.73186
126 5XVR TRH 4.73186
127 4EN4 ATP 4.80769
128 4EN4 GT1 4.80769
129 4EN4 GT0 4.80769
130 4J4V SVR 4.83871
131 6CGD AKN 4.91803
132 6CGD GNP 4.91803
133 6FYL 3NG 5.04732
134 2PYW ADP 5.04732
135 2VQD AP2 5.04732
136 3DLG GWE 5.04732
137 5EXK 5AD 5.04732
138 4XYM A12 5.04732
139 1PN0 FAD 5.04732
140 5BSH PRO 5.05415
141 2F7A BEZ 5.17241
142 3W0O HY0 5.36278
143 3W0O ADP 5.36278
144 1GET FAD 5.36278
145 4CC6 L5Y 5.36278
146 2QF7 AGS 5.36278
147 1IHU AF3 5.36278
148 5ML3 DL3 5.36913
149 1N07 FMN 5.52147
150 3TDV GDP 5.55556
151 5GZ9 ANP 5.57377
152 5K2M ADP 5.66038
153 6EZ6 C5Z 5.67823
154 5AE9 OKO 5.67823
155 5FI4 5XV 5.67823
156 5OLK DTP 5.67823
157 1J3I WRA 5.71429
158 1J3I NDP 5.71429
159 1TZD ADP 5.81818
160 2BL9 CP6 5.88235
161 2BL9 NDP 5.88235
162 3TTI KBI 5.99369
163 5ZEC NAP 5.99369
164 4AZW ATP 6.30915
165 2AKO ADP 6.3745
166 4CYI ATP 6.62461
167 5CKW ANP 6.65188
168 1TQP ATP 6.73759
169 5TDF ADP 6.94006
170 5M06 ADP 7.24638
171 5C4L SIS 7.47664
172 5C4L 4XR 7.47664
173 2CDO GAL AAL GAL AAL GAL AAL 7.5
174 2R7K AMZ 7.57098
175 2R7K ACP 7.57098
176 3V4S ATP 7.57098
177 5CFQ 1SY 8.02139
178 6G34 5ID 8.12325
179 4OUC 5ID 8.12325
180 1IA9 ANP 8.21429
181 3RNM FAD 8.83281
182 4EIL NDP 9.14826
183 5MW8 ATP 9.46372
184 4ZS4 ATP 9.46372
185 3UDZ ADP 9.53347
186 4WW7 AMP 9.57854
187 4IX4 ADP 9.71429
188 5MY8 RXZ 9.77918
189 4C3Y FAD 9.77918
190 6FL8 TIY 10
191 6FL8 ADP 10
192 4Q5H ANP 10.2564
193 3LQV ADE 10.2564
194 5OMY 9YE 11.041
195 3PE2 E1B 11.3565
196 1CM8 ANP 11.6719
197 5YF9 NIO 11.6719
198 4FG8 ATP 11.746
199 6GZD LCI 11.9874
200 3GC8 B45 11.9874
201 2PVN P63 12.3028
202 4LOO SB4 12.3028
203 6BXI ANP 12.3028
204 1OUK 084 12.3028
205 3VPB ADP 12.4113
206 3VPC ADP 12.4113
207 5Y86 HRM 12.9338
208 5ZTN CUR 13.2492
209 4IJP 1EH 13.2492
210 4H3P ANP 13.8801
211 4QTB 38Z 13.8801
212 4H3Q ANP 13.8801
213 5BVE 4VG 13.8801
214 4JR7 GNP 13.8801
215 4AUA 4AU 14.0065
216 1PHK ATP 14.094
217 4USF 6UI 14.4737
218 3GNI ATP 14.511
219 2XK9 XK9 14.8265
220 6FYV 3NG 14.8265
221 5VCV 1N1 15.1125
222 3Q60 ATP 15.4574
223 4G31 0WH 16.0535
224 5LPB ADP 16.2162
225 3UYW TAU 16.3551
226 5X8I SQZ 16.4038
227 6G33 5ID 16.4038
228 1O9U ADZ 16.4038
229 1U5R ATP 16.7192
230 4NST ADP 17.3502
231 4UAL 3FV 17.3502
232 1Q8Y ADP 17.3502
233 1Q8Y ADE 17.3502
234 1ZY5 ANP 17.4917
235 4WNK 453 17.6656
236 3V8S 0HD 17.9811
237 5QIN J2V 18.038
238 2F2U M77 18.2965
239 2YGN PCF 18.5897
240 5DMZ ADP 18.612
241 4Y0X ADP 18.9274
242 2PZI AXX 18.9274
243 3M2W L8I 19.0635
244 5Y80 IRE 19.1693
245 6CMJ F6J 19.2429
246 5JZJ AN2 19.5286
247 4Y85 499 19.8738
248 2V7O DRN 19.8738
249 4YZC STU 20.1893
250 3FHR P4O 20.1893
251 3PVW QRX 20.1893
252 5UKL SIX 20.1893
253 2VZ6 FEF 20.4473
254 2ZV2 609 20.4698
255 4PNI KQQ 20.5047
256 3TXO 07U 20.5047
257 6A1G 9OL 20.5047
258 3QFA FAD 20.6897
259 3CY2 MB9 20.7006
260 4N70 2HX 20.8202
261 4IDT T28 20.8202
262 3KN5 ANP 20.8202
263 2WEL K88 20.8202
264 4L9I 8PR 20.8202
265 4X7Q 3YR 20.8333
266 4C2V YJA 21.0526
267 4EUU BX7 21.4511
268 4C2W ANP 21.5054
269 5EYK 5U5 21.7391
270 3ALN ANP 21.7666
271 4OTH DRN 21.7666
272 2VN9 GVD 21.9269
273 4Y8D 49J 22.3975
274 2YAB AMP 22.3975
275 4L3L 5FI 22.6974
276 2GU8 796 22.7129
277 3C0G 3AM 22.7129
278 4CRL C1I 22.7129
279 4WB6 ATP 22.7129
280 3DAK ANP 22.7586
281 3HMO STU 23.0284
282 1RE8 BD2 23.0284
283 3IDB ANP 23.0284
284 2R5T ANP 23.0284
285 2QCS ANP 23.0284
286 3FHI ANP 23.0284
287 4WB7 ATP 23.0284
288 2J7T 274 23.1788
289 5T8O 76Z 23.2092
290 5N87 N66 23.3227
291 2Z7R STU 23.3438
292 4OH4 ANP 23.4234
293 6BFN DL1 23.6593
294 5LPZ ADP 23.7952
295 2JLD AG1 23.9748
296 3F7Z 34O 23.9748
297 3ZRM ZRM 23.9748
298 3VHE 42Q 23.9748
299 1VJY 460 24.2902
300 3E8N ATP 24.2902
301 3E8N VRA 24.2902
302 4BCN T9N 24.3333
303 4CFU 2WC 24.4224
304 2XMY CDK 24.4966
305 5LMK 6ZK 24.5791
306 4BCM T7Z 24.5847
307 4BCQ TJF 24.5847
308 2JDR L20 24.6057
309 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 24.6057
310 2YAK OSV 24.9123
311 4NM5 ADP 24.9337
312 5DH3 5BS 25.3968
313 5A6N U7E 25.4417
314 5EH0 5NW 25.5814
315 3H9R TAK 25.8675
316 5L8L ADP 25.9649
317 5G1X ADP 25.9649
318 5LXM ADP 26.1484
319 5ODT ADP 26.1484
320 3RWP ABQ 26.3666
321 5LVP ATP 26.3666
322 3FC2 IBI 26.4984
323 5TA6 79D 26.4984
324 6C0T EE4 26.8139
325 4G17 0VN 26.8139
326 5DEY 59T 26.936
327 2QLU ADE 27.0701
328 1XJD STU 27.1293
329 4NW6 2NS 27.1293
330 3IGO ANP 27.1293
331 4A4X JUP 27.2401
332 5EW9 5VC 27.3063
333 5IH9 6BF 27.4448
334 4KBA 1QM 27.4448
335 5W4W 9WG 27.4448
336 4ONA UW1 27.4448
337 3E5A VX6 27.6119
338 4I6H 1C8 27.9221
339 5EFQ ADP 28.0757
340 2RIO ADP 28.3912
341 5DBX ANP 28.3912
342 3AQV TAK 28.6232
343 4F9C 0SX 28.7066
344 5WNL STU 29.0221
345 3DLS ADP 29.0221
346 3HZT J60 29.0221
347 3TKI S25 29.3375
348 2HY0 306 29.3375
349 5LI1 ANP 30.2839
350 5LI9 ACP 30.2839
351 4DC2 ADE 30.2839
352 1UNH IXM 30.4795
353 3O0G 3O0 30.4795
354 2WEI VGG 30.662
355 4AU8 Z3R 30.7432
356 4BHN BH9 30.9148
357 3SLS ANP 30.9211
358 5AX9 4KT 31.4935
359 3ORK AGS 31.5113
360 3C1X CKK 31.5457
361 2WQN ADP 31.6129
362 2F57 23D 31.8612
363 4BFM ANP 31.8612
364 1V0O INR 31.9444
365 5XVG 8FX 32.0819
366 5DRB 5FJ 32.3024
367 5JGA 6KC 32.381
368 2A19 ANP 32.3944
369 6ES0 BW8 32.4921
370 5HVJ ANP 32.6984
371 4XH0 ADP 32.8076
372 6E2O S0L 32.8814
373 5HES 032 32.899
374 4QMN DB8 32.9032
375 2X2M X2M 33.121
376 5HCY 60D 33.123
377 4U44 3D9 33.1325
378 4XV1 904 33.5616
379 5CEO 50D 34
380 4ASE AV9 34.0694
381 2XVD AS6 34.106
382 4AG8 AXI 34.1772
383 3GGF GVD 34.5515
384 3GC0 AMP 34.7003
385 3UIM ANP 35.0158
386 3PLS ANP 35.2349
387 4P5Z Q7M 35.3312
388 4YZN 4K5 35.5401
389 6F3G CJN 35.5932
390 1BYG STU 35.6115
391 4KS7 X4Z 35.6164
392 4U0I 0LI 35.873
393 3MVH WFE 35.9621
394 5UR1 YY9 36.0129
395 6GUE FB8 36.2776
396 3KRL KRL 36.5931
397 5KO1 6UY 37.1025
398 5JKG 6LF 37.299
399 4M69 ANP 37.4558
400 6GQM F8H 37.5394
401 6CQF F97 37.7104
402 4YMJ 4EJ 37.8289
403 5UPK ANP 37.8549
404 3KMW ATP 38.0074
405 3RI1 3RH 38.0192
406 2BPM 529 38.1877
407 1U59 STU 38.3275
408 6GWR FEW 38.4127
409 4CQE CQE 38.4892
410 4I94 ANP 38.6667
411 4WNP 3RJ 38.676
412 1JPA ANP 38.7821
413 6GIN IR2 38.8704
414 5JFS 6K0 39.9351
415 3PP0 03Q 40.0631
416 4AT3 LTI 40.1338
417 2Y6O 1N1 40.2062
418 4CLI 5P8 40.3785
419 4FF8 14S 41.0095
420 3BU5 ATP 41.1765
421 3NW7 LGV 41.3681
422 5NKB 8ZT 41.5033
423 1IR3 ANP 41.5033
424 3EKK GS2 41.6938
425 5UIU 8CG 42.2713
426 6GU6 1QK 42.3841
427 5HQ0 LZ9 42.3841
428 1K3A ACP 42.4749
429 3GQI ACP 42.5868
430 4UXL 5P8 43.8486
431 5EOB 5QQ 44.4795
432 2PVF ACP 45.7413
433 5MJA 7O3 46.0568
434 2B9J ADP 46.1538
435 4K33 ACP 47.0032
436 5U6C 7YS 47.3016
Pocket No.: 2; Query (leader) PDB : 4WOV; Ligand: 3SM; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 4wov.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 5FAW CHT 1.89274
3 3RJ5 NAD 2.2082
4 1S68 AMP 2.40964
5 4O4F IHP 2.82258
6 4O4F ATP 2.82258
7 4DV8 0LX 2.83912
8 5C1P ADP 2.83912
9 1ONI BEZ 2.89855
10 2FZH DH1 2.91262
11 4JN6 OXL 3.59477
12 1ZIN AP5 3.68664
13 2EB5 OXL 3.74532
14 5IM3 DTP 3.78549
15 2D3M COA 4.10095
16 5LXT ACP 4.1958
17 1XDN ATP 4.69314
18 5FCF GLY GLY GLY 4.73186
19 1CKM GTP 4.84848
20 1CKN GTP 4.84848
21 1IHU ADP 5.36278
22 1QMG DMV 5.36278
23 4L2I NAD 5.49133
24 3ZJX BOG 5.53633
25 4CNK FAD 5.67823
26 1W2D ADP 6.03774
27 1FIW PBZ 6.55172
28 4JLS 3ZE 6.57895
29 3CRZ FAD 7.393
30 2HV8 GTP 7.8125
31 5NWD 9C8 8.16327
32 4XJ7 ADE 8.20189
33 1AOE GW3 8.33333
34 1AOE NDP 8.33333
35 2CFM AMP 8.51735
36 4NJH SAM 11.7391
37 4NJH 2K8 11.7391
38 5A0U CHT 12.9338
39 4B4D FAD 15.6489
40 5OKT 9XK 35.0318
41 2OO8 RAJ 39.4322
Pocket No.: 3; Query (leader) PDB : 4WOV; Ligand: 3SM; 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: 4wov.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4WOV; Ligand: 3SM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4wov.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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