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Receptor
PDB id Resolution Class Description Source Keywords
5LXC 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DYRK2 IN COMPLEX WITH EHT 5372 (COMPOUN HOMO SAPIENS TRANSFERASE KINASE INHIBITOR UNUSUAL BINDING MODE STRUCTGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC
Ref.: AN UNUSUAL BINDING MODEL OF THE METHYL 9-ANILINOTHIAZOLO[5,4-F] QUINAZOLINE-2-CARBIMIDATES 1610 AND EHT 5372) CONFERS HIGH SELECTIVITY FOR DUAL-SPECIFICITY TYROSINE PHOSPHORYLATION-REGULATED J. MED. CHEM. V. 59 10315 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:505;
B:504;
A:503;
A:504;
B:502;
A:502;
A:509;
A:507;
B:503;
A:508;
A:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
7AA A:501;
B:501;
Valid;
Valid;
none;
none;
ic50 = 10.8 nM
404.273 C17 H11 Cl2 N5 O S COC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ZTN 2.5 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF HUMAN DYRK2 IN COMPLEX WITH CURCUMI HOMO SAPIENS INHIBITOR OF KINASE TRANSFERASE TRANSFERASE-TRANSFERASE INCOMPLEX
Ref.: ANCIENT DRUG CURCUMIN IMPEDES 26S PROTEASOME ACTIVI DIRECT INHIBITION OF DUAL-SPECIFICITY TYROSINE-REGU KINASE 2. PROC. NATL. ACAD. SCI. V. 115 8155 2018 U.S.A.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5ZTN ic50 = 5 nM CUR C21 H20 O6 COc1cc(ccc....
2 5LXC ic50 = 10.8 nM 7AA C17 H11 Cl2 N5 O S COC(=N)c1n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5ZTN ic50 = 5 nM CUR C21 H20 O6 COc1cc(ccc....
2 5LXC ic50 = 10.8 nM 7AA C17 H11 Cl2 N5 O S COC(=N)c1n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5Y86 ic50 = 0.8 uM HRM C13 H12 N2 O Cc1c2c(ccn....
2 5ZTN ic50 = 5 nM CUR C21 H20 O6 COc1cc(ccc....
3 5LXC ic50 = 10.8 nM 7AA C17 H11 Cl2 N5 O S COC(=N)c1n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7AA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7AA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ZTN; Ligand: CUR; Similar sites found with APoc: 442
This union binding pocket(no: 1) in the query (biounit: 5ztn.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5IM3 DTP 1.3986
2 3MI3 LYS 1.41844
3 1E4E ADP 1.45773
4 2XOC ADP 1.53257
5 2CFM AMP 1.6317
6 4UWH JXM 1.6317
7 4C2C ALA ALA ALA 1.6317
8 2R7K AMZ 1.66205
9 2R7K ACP 1.66205
10 5MW8 ATP 1.8648
11 5VZ0 ADP 1.8648
12 2VQD AP2 1.8648
13 4FFG LBS 1.8648
14 5GZ9 ANP 1.96721
15 3SHR CMP 2.00669
16 2V58 LZJ 2.0979
17 3TY5 ATP 2.0979
18 6EZ6 C5Z 2.0979
19 3TY5 ADP 2.0979
20 2YW2 ATP 2.12264
21 4YZ5 SLT 2.21566
22 2FCU AKG 2.23642
23 3TM0 ANP 2.28137
24 3TM0 B31 2.28137
25 5OES ADP 2.331
26 3ORQ ADP 2.38727
27 2AQX ATP 2.42215
28 3WO0 ALA 2.55319
29 3WO0 ADP 2.55319
30 2VPQ ANP 2.5641
31 5OLK DTP 2.5641
32 2ZWS PLM 2.5641
33 5DMM HCS 2.58065
34 5ZCT ANP 2.61438
35 4ZGP ADP 2.73038
36 1Z2P I3S 2.77778
37 1Z2P ACP 2.77778
38 4U98 ACP 2.7972
39 3BOF HCS 2.7972
40 1Q8A HCS 2.7972
41 4PU5 ANP 2.7972
42 4U03 GTP 2.8103
43 4U03 TLL 2.8103
44 5DG2 GAL GLC 2.96296
45 3Q60 ATP 2.96496
46 1SLT NDG GAL 2.98507
47 4URG C2E 2.99401
48 5T63 ALA ALA ALA ALA 2.99728
49 2PUL ACP 3.02267
50 6C1S EFV 3.0303
51 1M0W ANP 3.0303
52 2Z49 AMG 3.0303
53 2PYW ADP 3.09524
54 4LH7 1X8 3.09598
55 4OCJ NDG 3.16623
56 5GLT BGC GAL NAG GAL 3.16901
57 1AV5 AP2 3.1746
58 4D52 GXL 3.1746
59 1IA9 ANP 3.21429
60 4ZS4 ATP 3.25733
61 5DXT 5H5 3.2634
62 5FI4 5XV 3.2634
63 5TT6 ATP 3.29949
64 1I7E IBS 3.39623
65 4OCV ANP 3.43008
66 6GR0 F8W 3.44828
67 3K5I ADP 3.47395
68 2IF8 ADP 3.4965
69 2BMB PMM 3.4965
70 1OFZ FUC 3.52564
71 2BKK ADP 3.5503
72 3X01 AMP 3.56234
73 4C5N ACP 3.62319
74 4C5N PXL 3.62319
75 3PDT ADP 3.63636
76 1TZD ADP 3.63636
77 2Y7P SAL 3.66972
78 2Q7D ANP 3.75723
79 1W2D 4IP 3.77358
80 1W2D ADP 3.77358
81 3PN1 IVH 3.77358
82 2YMZ LAT 3.84615
83 1ZTH ADP 3.87597
84 1ZP9 ATP 3.87597
85 1NE6 SP1 3.88693
86 1IOW PHY 3.92157
87 1IOW ADP 3.92157
88 4XZ3 ACP 3.9627
89 4XYM A12 3.9627
90 2HGS ADP 3.9627
91 2YRX AMP 3.99113
92 3VOT ADP 4
93 3AKK ADP 4
94 4COQ SAN 4.04858
95 3I0O ADP 4.12979
96 3V4S ATP 4.13437
97 2IO8 ADP 4.1958
98 6HOY TSN 4.1958
99 3M3E GAL A2G NPO 4.34783
100 3SAO DBH 4.375
101 3WV6 GAL GLC 4.39189
102 3WV6 GAL BGC 4.39189
103 3KAL ADP 4.4289
104 5VC5 96M 4.49827
105 5KO1 6UY 4.59364
106 3W9F I3P 4.61538
107 5YK1 ANP 4.662
108 3HAV ATP 4.68227
109 5YBL AKG 4.77707
110 1YP4 ADP 4.8951
111 3O7B SAH 4.91803
112 4CC6 L5Y 5.03145
113 4JGP PYR 5.06912
114 4NZN ANP 5.15152
115 4NZN 2OU 5.15152
116 4R78 AMP 5.17799
117 1EHI ADP 5.30504
118 3VPC ADP 5.31915
119 6G34 5ID 5.32213
120 4OUC 5ID 5.32213
121 3ETH ATP 5.35211
122 4OAV ACP 5.36131
123 2QK4 ATP 5.36131
124 3VSV XYS 5.59441
125 4G7A AZM 5.64516
126 5AE9 OKO 5.82751
127 5C1P ADP 5.88235
128 5C1P DAL DAL 5.88235
129 4NFE BEN 5.90717
130 5TDF ADP 6.03248
131 3VPD ANP 6.04982
132 4O1P ANP 6.06061
133 4X3R 686 6.06061
134 4PZ6 GMP 6.20347
135 3BP1 GUN 6.2069
136 6FL8 TIY 6.29371
137 6FL8 ADP 6.29371
138 3UDZ ADP 6.29371
139 2PNC CLU 6.29371
140 3SJK LYS PRO VAL LEU ARG THR ALA 6.31579
141 1GSA ADP 6.32911
142 4O4F IHP 6.45161
143 4O4F ATP 6.45161
144 2D6M LBT 6.91824
145 2ET1 GLV 6.96517
146 1T36 ADP 7.06806
147 1OKE BOG 7.1066
148 1HFE CYS 7.31707
149 4GLW 0XT 7.54098
150 1I8T FAD 7.62943
151 1S68 AMP 7.63052
152 3GF4 FAD 7.69231
153 4GYI ADP 7.80856
154 1ONI BEZ 7.97101
155 1TQP ATP 8.15603
156 6CGD AKN 8.19672
157 6CGD GNP 8.19672
158 3RE4 TO1 8.52713
159 1ULE GLA GAL NAG 8.66667
160 6F7X MFU 8.88889
161 1ZX5 LFR 9.33333
162 5EQY 5RA 9.72569
163 3W0O HY0 9.74212
164 3W0O ADP 9.74212
165 1PVC ILE SER GLU VAL 9.96678
166 3NV3 GAL NAG MAN 10.1449
167 5I35 ANP 10.1781
168 4X5S AZM 10.3448
169 1IS3 LAT 10.3704
170 1CBK ROI 10.625
171 3VPB ADP 10.7143
172 5C03 AGS 11.1111
173 5H9Q TD2 11.6129
174 5C8W PCG 11.8881
175 4Q5H ANP 12.069
176 6DW2 HD4 12.2363
177 4LRJ ANP 12.426
178 3UIM ANP 12.5767
179 4WOV 3SM 13.2492
180 5M06 ADP 13.7681
181 3VHE 42Q 13.9276
182 3LXK MI1 14.0673
183 4YMJ 4EJ 14.1447
184 3LXN MI1 14.1509
185 3C1X CKK 14.2091
186 4AT3 LTI 15.0502
187 4GJ3 0XP 15.2318
188 4E1Z 0MX 15.4639
189 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 15.5642
190 4YZC STU 15.8025
191 1CKM GTP 15.8508
192 1CKN GTP 15.8508
193 4G31 0WH 16.388
194 1A78 TDG 16.4179
195 2X2M X2M 16.5605
196 5EOB 5QQ 16.6144
197 5WNL STU 16.6667
198 4CYI ATP 17.3516
199 3KMW ATP 18.8192
200 2QX0 PH2 18.8679
201 3WH2 FLC 19.0476
202 4I94 ANP 19.3333
203 1U59 STU 19.3473
204 4FL3 ANP 19.5804
205 2H8H H8H 20.0466
206 5USZ SKE 20.0692
207 5JFS 6K0 20.7459
208 3VRY B43 20.979
209 4G17 0VN 21.2121
210 3WUD GLC GAL 21.3235
211 6ES0 BW8 21.7666
212 4PNI KQQ 22.1445
213 4L9I 8PR 22.1445
214 6BFN DL1 22.2222
215 4WNK 453 22.3776
216 1OPK P16 22.8438
217 3PVW QRX 23.0769
218 5UKL SIX 23.0769
219 2RIO ADP 23.31
220 4Y93 746 23.5431
221 2PZI AXX 24.0093
222 1Y57 MPZ 24.4755
223 1VJY 460 24.7525
224 6GZD LCI 24.8663
225 6AC9 ANP 24.9417
226 5DMZ ADP 25.2055
227 6GWR FEW 25.3968
228 2CSN CKI 25.5892
229 3KRL KRL 25.6716
230 4E93 GUI 25.7294
231 2F2U M77 25.8706
232 4WB7 ATP 26.1728
233 2R5T ANP 26.2735
234 5T8O 76Z 26.361
235 4OH4 ANP 26.4264
236 5NKB 8ZT 26.4706
237 5TA6 79D 26.5363
238 4KBA 1QM 26.5861
239 5W4W 9WG 26.5861
240 4IDT T28 26.6854
241 3V8S 0HD 27.0732
242 3PP0 03Q 27.2189
243 4N70 2HX 27.439
244 4UAL 3FV 27.4463
245 2XVD AS6 27.4834
246 4ONA UW1 27.5058
247 3H9R TAK 27.5758
248 1U5R ATP 27.5862
249 1K3A ACP 27.7592
250 5MJA 7O3 27.8689
251 5U6C 7YS 27.9365
252 4UXL 5P8 28.2609
253 4DC2 ADE 28.2828
254 3FC2 IBI 28.3582
255 1JPA ANP 28.5256
256 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 28.655
257 2JDR L20 28.655
258 4P5Z Q7M 28.8089
259 4X7Q 3YR 28.8462
260 1XJD STU 28.9855
261 6C0T EE4 29.1066
262 5QIN J2V 29.1139
263 4U44 3D9 29.2169
264 5HCY 60D 29.3051
265 4RFM 3P6 29.3233
266 4BFM ANP 29.3413
267 5IH9 6BF 29.5522
268 3DLS ADP 29.5522
269 2Y6O 1N1 29.5533
270 4OTH DRN 29.6188
271 3G5D 1N1 29.7203
272 3BU5 ATP 29.7386
273 1IR3 ANP 29.7386
274 5HVJ ANP 29.8413
275 6GIN IR2 29.9003
276 1RDL MMA 30.0885
277 3MVH WFE 30.117
278 5OKT 9XK 30.2548
279 2F57 23D 30.2839
280 2OO8 RAJ 30.2839
281 2QCS ANP 30.2857
282 5CEO 50D 30.3333
283 5N87 N66 30.3514
284 4Y0X ADP 30.5361
285 2PVF ACP 30.5389
286 3IDB ANP 30.5714
287 3FHI ANP 30.5714
288 1RE8 BD2 30.5714
289 3EKK GS2 30.6189
290 6CQF F97 30.6397
291 4YZN 4K5 30.662
292 3GQI ACP 30.6748
293 4WB6 ATP 30.8571
294 3PLS ANP 30.8725
295 4CLI 5P8 30.8869
296 3NW7 LGV 30.9446
297 2WQN ADP 30.9677
298 3KN5 ANP 31.0769
299 3BZ3 YAM 31.1594
300 4I6H 1C8 31.1688
301 2YAB AMP 31.5789
302 4EWH T77 31.6364
303 5LI1 ANP 31.6384
304 4K33 ACP 31.6923
305 5JGA 6KC 31.746
306 2GU8 796 31.7507
307 4Y8D 49J 31.7647
308 3RWP ABQ 31.8328
309 5LI9 ACP 32
310 4U0I 0LI 32.0635
311 3HMO STU 32.1637
312 3HZT J60 32.1678
313 4QMN DB8 32.2581
314 5Y80 IRE 32.2684
315 5AX9 4KT 32.4675
316 3RI1 3RH 32.5879
317 1ZY5 ANP 32.6733
318 5DH3 5BS 32.6984
319 5JKG 6LF 32.7974
320 5UR1 YY9 32.7974
321 5FBN 5WF 32.8413
322 3SRV S19 32.852
323 4F4P 0SB 32.967
324 3M2W L8I 33.1104
325 4M69 ANP 33.2155
326 4KS7 X4Z 33.2192
327 4AG8 AXI 33.2278
328 6GQM F8H 33.2317
329 6CMJ F6J 33.3333
330 2HK5 1BM 33.3333
331 4NFN 2KC 33.3333
332 4Y85 499 33.4337
333 3TKI S25 33.4365
334 2HY0 306 33.5404
335 3SLS ANP 33.5526
336 1PHK ATP 33.557
337 3SXS PP2 33.5821
338 5TO8 7FM 33.6879
339 5EYK 5U5 33.6957
340 4WNP 3RJ 33.7979
341 4TWP AXI 33.9483
342 3TXO 07U 33.9943
343 5DRB 5FJ 34.0206
344 4C2V YJA 34.0351
345 5UPK ANP 34.104
346 1BYG STU 34.1727
347 4NST ADP 34.188
348 4XV1 904 34.2466
349 5UIU 8CG 34.3653
350 5LVP ATP 34.4051
351 5XVG 8FX 34.471
352 3ALN ANP 34.5566
353 2QLU ADE 34.7134
354 4BHN BH9 34.7305
355 5G1X ADP 34.7368
356 5L8L ADP 34.7368
357 4C2W ANP 34.767
358 5H2U 1N1 34.8315
359 5LXM ADP 34.9823
360 5ODT ADP 34.9823
361 3ORK AGS 35.0482
362 4L3L 5FI 35.1974
363 2A19 ANP 35.2113
364 3GNI ATP 35.2185
365 6CZ3 FLJ 35.2273
366 4NW6 2NS 35.2941
367 4EUU BX7 35.4232
368 3DAK ANP 35.5172
369 4ASE AV9 35.694
370 2OFV 242 35.7401
371 5WO4 B7V 35.7616
372 2ZV2 609 35.906
373 4CQE CQE 35.9712
374 6C7Y ADP 36.014
375 5EW9 5VC 36.1624
376 3IGO ANP 36.3636
377 3TTI KBI 36.3636
378 2J7T 274 36.4238
379 5EH0 5NW 36.4341
380 2Z7R STU 36.4486
381 5HES 032 36.4821
382 4A4X JUP 36.9176
383 6BXI ANP 36.9369
384 3E5A VX6 36.9403
385 4CSV STI 37.0909
386 3GGF GVD 37.2093
387 2JLD AG1 37.619
388 4BTK DTQ 37.6855
389 6F3G CJN 37.9661
390 4CRL C1I 38.4236
391 5AWM ANP 38.5787
392 3E8N VRA 39.2962
393 3E8N ATP 39.2962
394 6E2O S0L 39.322
395 3AQV TAK 39.4928
396 5VCV 1N1 39.5498
397 4JR7 GNP 39.8396
398 3FHR P4O 39.881
399 5JZJ AN2 40.0673
400 5A6N U7E 40.2827
401 5OMY 9YE 40.4092
402 4WHZ 3NL 40.5195
403 3C0G 3AM 41.0256
404 5EKO N17 41.5094
405 4F9C 0SX 41.8283
406 4NM5 ADP 41.9098
407 2XK9 XK9 41.9255
408 4IZY 1J2 42.2764
409 4UX9 ANP 42.5824
410 3ZRM ZRM 42.8571
411 4FG8 ATP 42.8571
412 2PVN P63 42.8977
413 3PTG 932 42.9752
414 4QTB 38Z 43.4211
415 2V7O DRN 43.4524
416 2WEL K88 43.7309
417 4USF 6UI 43.75
418 5EFQ ADP 44.0922
419 1CM8 ANP 44.1417
420 1OUK 084 44.2623
421 4H3P ANP 44.7514
422 5DEY 59T 44.7811
423 4LOO SB4 44.8753
424 5BVE 4VG 44.8753
425 4H3Q ANP 45.0276
426 2B9I ADP 45.0425
427 2B9F ADP 45.0425
428 2B9H ADP 45.0425
429 2B9J ADP 45.0425
430 3E7O 35F 45.2778
431 3F7Z 34O 45.4286
432 1O9U ADZ 45.4286
433 3GC0 AMP 45.5927
434 2VZ6 FEF 46.3259
435 1Q8Y ADP 46.6488
436 1Q8Y ADE 46.6488
437 5MY8 RXZ 46.7363
438 3GC8 B45 46.7568
439 3PE2 E1B 46.8843
440 2YAK OSV 47.3684
441 2VN9 GVD 47.5083
442 5YF9 NIO 48.0826
443 3CY2 MB9 50
Pocket No.: 2; Query (leader) PDB : 5ZTN; Ligand: CUR; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 5ztn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3DLG GWE 2.0979
2 3FSY SCA 2.40964
3 6FOF LAT 2.55102
4 1JG3 ADN 2.55319
5 5IH1 GDP 2.64901
6 5IH1 6BQ 2.64901
7 5IGI GMP 2.65781
8 5IGI ZIT 2.65781
9 1YFS ALA 2.7972
10 3V4S ADP 4.13437
11 2DC1 CIT 4.23729
12 1P6O HPY 4.96894
13 3E3U NVC 6.09137
14 4AF5 CIT 6.31579
15 1OBD ATP 6.86275
16 3OCP CMP 7.91367
17 4N14 WR7 8.28025
18 4ZGR NGA GAL 12.1457
19 1CEB AMH 15.9091
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