Receptor
PDB id Resolution Class Description Source Keywords
4Y85 2.33 Å EC: 2.7.11.25 CRYSTAL STRUCTURE OF COT KINASE DOMAIN IN COMPLEX WITH 5-(5- 3-YL)-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-AMIN HOMO SAPIENS COT TPL-2 MAP3K8 KINASE INHIBITOR COMPLEX TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF CANCER OSAKA THYROID KINAS AN UNEXPECTED KINASE DOMAIN FOLD. J.BIOL.CHEM. V. 290 15210 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
499 A:401;
B:401;
C:401;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 13 nM
316.317 C17 H12 N6 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Y85 2.33 Å EC: 2.7.11.25 CRYSTAL STRUCTURE OF COT KINASE DOMAIN IN COMPLEX WITH 5-(5- 3-YL)-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)-1,3,4-OXADIAZOL-2-AMIN HOMO SAPIENS COT TPL-2 MAP3K8 KINASE INHIBITOR COMPLEX TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF CANCER OSAKA THYROID KINAS AN UNEXPECTED KINASE DOMAIN FOLD. J.BIOL.CHEM. V. 290 15210 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4Y85 ic50 = 13 nM 499 C17 H12 N6 O c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4Y85 ic50 = 13 nM 499 C17 H12 N6 O c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4Y85 ic50 = 13 nM 499 C17 H12 N6 O c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 499; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 499 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Y85; Ligand: 499; Similar sites found: 290
This union binding pocket(no: 1) in the query (biounit: 4y85.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GGU 017 0.004001 0.43154 None
2 3UDZ ADP 0.0002733 0.47046 1.80723
3 2PUL ACP 0.0008452 0.44392 1.80723
4 5DXT 5H5 0.01004 0.40018 1.80723
5 5IGI GMP 0.02722 0.40034 1.99336
6 5IGI ZIT 0.02854 0.40034 1.99336
7 3HAV ATP 0.00612 0.42953 2.00669
8 1VRP IOM 0.009299 0.40895 2.10843
9 3TDV GDP 0.0006962 0.44028 2.28758
10 5IQD RIO 0.006984 0.42998 2.29508
11 5IQD GNP 0.006626 0.42998 2.29508
12 3CIF G3H 0.01863 0.40833 2.71084
13 3X01 AMP 0.0004729 0.48639 3.01205
14 3I0O ADP 0.001209 0.45171 3.01205
15 2CFM AMP 0.009066 0.40998 3.01205
16 5FI4 5XV 0.00326 0.42947 3.40557
17 5W2I I3P 0.004878 0.42143 3.50195
18 5W2I ADP 0.004878 0.42143 3.50195
19 3KA2 2NC 0.005648 0.44585 3.91566
20 1OIJ AKG 0.009674 0.41381 3.98671
21 4R78 AMP 0.0001293 0.50466 4.20712
22 5I35 ANP 0.000248 0.4675 4.21687
23 5MW8 ATP 0.001262 0.44658 4.21687
24 3VOT ADP 0.009567 0.40887 4.21687
25 3TII ANP 0.01449 0.40023 4.21687
26 5TDF ADP 0.004968 0.41583 4.32099
27 3Q60 ATP 0.00007022 0.49176 4.51807
28 1IA9 ANP 0.002111 0.41396 4.64286
29 4OUC 5ID 0.000001626 0.57179 4.81928
30 2PYW ADP 0.0003752 0.46649 4.81928
31 4DFU QUE 0.009996 0.41699 4.96894
32 3WVR AMP 0.002271 0.42923 5.12048
33 2Z6D FMN 0.006868 0.40759 5.38462
34 5DZT AMP 0.001304 0.40347 5.42169
35 3PDT ADP 0.00155 0.43676 5.45455
36 4ZS4 ATP 0.001168 0.42451 6.51466
37 4GYI ADP 0.001549 0.44154 6.92771
38 1SIV PSI 0.01845 0.40525 7.07071
39 4OAV ACP 0.000003455 0.54967 7.53012
40 5GZ9 ANP 0.0000119 0.53899 7.54098
41 2BKK ADP 0.0005757 0.4615 7.69231
42 5C4L 4XR 0.01046 0.41459 8.09969
43 1F0X FAD 0.02902 0.40191 8.13253
44 2QX0 PH2 0.01772 0.40254 8.1761
45 1TZD ADP 0.007106 0.42357 8.72727
46 4AZW ATP 0.001861 0.4351 8.73494
47 4AZT LY2 0.01217 0.40387 8.73494
48 1ZP9 ATP 0.001061 0.44422 8.91473
49 1ZTH ADP 0.0004654 0.44038 8.91473
50 1W2D ADP 0.00256 0.43619 9.0566
51 1CBK ROI 0.01738 0.40504 9.375
52 4NJS G08 0.004514 0.43315 10.101
53 4CYI ATP 0.0002886 0.47163 10.241
54 2VPQ ANP 0.009876 0.40573 10.241
55 4XYM A12 0.002567 0.42681 11.3043
56 2WU6 DKI 0.000002571 0.50442 12.9518
57 4YLL 4E3 0.0005675 0.46242 13.253
58 5CKW ANP 0.0002446 0.45306 13.5542
59 4O1P ANP 0.00001318 0.5268 14.1566
60 3RE4 TO1 0.0004597 0.43966 14.3411
61 4OCJ NDG 0.00441 0.43962 14.4578
62 4IJP 1EH 0.000001987 0.56918 14.759
63 4UX9 ANP 0.0000004173 0.55122 14.759
64 4CRL C1I 0.00003625 0.41587 14.759
65 4IZY 1J2 0.001142 0.41691 15.0602
66 2PZI AXX 0.0002928 0.47514 15.3614
67 4JR7 GNP 0.000002246 0.56105 16.2651
68 2PVN P63 0.00000349 0.4596 17.1687
69 4FL3 ANP 0.0000003039 0.54566 17.4699
70 5MY8 RXZ 0.001096 0.45295 17.7711
71 5C03 AGS 0.00007898 0.47977 18.9759
72 4N70 2HX 0.00001852 0.56597 19.8171
73 4WOV 3SM 0.0000296 0.52134 19.8738
74 4WW7 AMP 0.0002431 0.47715 20.3065
75 3CY2 MB9 0.000005672 0.4927 20.7006
76 3H9R TAK 0.00007159 0.5172 20.9091
77 4I94 ANP 0.000003108 0.55171 21
78 4Y93 746 0.0000547 0.44169 21.0843
79 4F4P 0SB 0.00001648 0.57835 21.2454
80 3SRV S19 0.0000005578 0.58474 21.6607
81 3PTG 932 0.000002889 0.51167 21.988
82 3TTI KBI 0.00001655 0.44877 21.988
83 4Y0X ADP 0.0001215 0.47446 22.4
84 3VHE 42Q 0.00006179 0.41465 22.5904
85 3KMW ATP 0.0003269 0.46219 23.6162
86 1U59 STU 0.0000007463 0.56698 24.0418
87 3DLS ADP 0.000002441 0.54801 24.0964
88 3E8N VRA 0.0000006469 0.4121 24.0964
89 3E8N ATP 0.0000006469 0.4121 24.0964
90 3TXO 07U 0.00002899 0.50242 24.6988
91 4E1Z 0MX 0.0000245 0.46955 24.7423
92 5HX8 66P 0.00000797 0.47165 24.8344
93 4YZC STU 0.000003044 0.59011 25
94 2RIO ADP 0.000002427 0.55647 25
95 4IX4 ADP 0.00003356 0.5138 25
96 3ALN ANP 0.000001096 0.58085 25.3823
97 4XH0 ADP 0.00006224 0.53308 25.9036
98 4NST ADP 0.00002965 0.49917 26.2048
99 3C0G 3AM 0.0005827 0.46126 26.2048
100 3KRR DQX 0.00002284 0.57502 26.4407
101 4WNK 453 0.00001149 0.5522 26.506
102 5EFQ ADP 0.00001557 0.52356 26.506
103 4BTK DTQ 0.00006055 0.49728 26.506
104 4EWH T77 0.0000009828 0.48634 26.5455
105 3OFM 4B0 0.0001509 0.46343 26.5714
106 3FHR P4O 0.0000003351 0.56824 26.8072
107 3LXK MI1 0.000002431 0.5797 26.9113
108 3PE2 E1B 0.0002929 0.50464 27.003
109 5VCV 1N1 0.00000147 0.50431 27.0096
110 5X8I SQZ 0.000008286 0.52216 27.1084
111 1Q8Y ADP 0.00007286 0.49861 27.1084
112 1Q8Y ADE 0.0002038 0.44209 27.1084
113 4LRJ ANP 0.0002935 0.46426 27.2189
114 2YAB AMP 0.000006362 0.51565 27.4096
115 4E93 GUI 0.00000211 0.45366 27.4096
116 3GC0 AMP 0.00002314 0.5263 27.9635
117 5DMZ ADP 0.000007252 0.52412 28.012
118 3LXN MI1 0.000001835 0.52967 28.3019
119 4NFN 2KC 0.00005318 0.49711 28.479
120 4F9C 0SX 0.000001279 0.56878 28.6145
121 5HCY 60D 0.000005227 0.58781 28.7009
122 5W4W 9WG 0.00008028 0.51429 28.7009
123 4KBA 1QM 0.0001028 0.42527 28.7009
124 1VJY 460 0.000001023 0.6055 28.7129
125 4GJ3 0XP 0.0000004833 0.47999 28.8079
126 2XVD AS6 0.0001407 0.4158 28.8079
127 3UIM ANP 0.00003921 0.49399 29.1411
128 5FBN 5WF 0.00001742 0.55063 29.1513
129 5BVE 4VG 0.000002868 0.61874 29.2169
130 3F7Z 34O 0.0000002038 0.6075 29.2169
131 2PVF ACP 0.000009673 0.52988 29.2169
132 4H3P ANP 0.000008867 0.52109 29.2169
133 3ZRM ZRM 0.00003913 0.50573 29.2169
134 4NM5 ADP 0.000003278 0.49928 29.2169
135 2JLD AG1 0.0000004932 0.45588 29.2169
136 4G17 0VN 0.00002307 0.50713 29.3939
137 4OH4 ANP 0.000000887 0.5638 29.5181
138 3VRY B43 0.00002639 0.45587 29.5181
139 5EOB 5QQ 0.0004459 0.50261 29.7806
140 5HQ0 LZ9 0.0000004674 0.55252 29.8013
141 3MVH WFE 0.0000007873 0.60681 29.8193
142 5HVJ ANP 0.005121 0.42876 29.8413
143 1PHK ATP 0.00002411 0.51775 29.8658
144 5LI1 ANP 0.0000005541 0.59704 30.1205
145 4QTB 38Z 0.00000393 0.57207 30.1205
146 4DC2 ADE 0.00001639 0.4494 30.1205
147 5LI9 ACP 0.0002665 0.4487 30.1205
148 5BYZ 4WE 0.00001878 0.42889 30.1205
149 3SXS PP2 0.0001438 0.45418 30.2239
150 3HMO STU 0.00001264 0.52474 30.4217
151 3GNI ATP 0.000007579 0.50496 30.4217
152 4Y8D 49J 0.00004158 0.49273 30.4217
153 2V7O DRN 0.00001488 0.48772 30.4217
154 1JPA ANP 0.0005562 0.47673 30.4487
155 5USZ SKE 0.000001648 0.47613 30.4498
156 5LPZ ADP 0.000001197 0.55835 30.7229
157 4CLI 5P8 0.00003123 0.54989 30.8869
158 5UIU 8CG 0.000002243 0.58549 30.9598
159 4Q5H ANP 0.0003156 0.45476 31.0345
160 2XK9 XK9 0.003891 0.46874 31.0559
161 5M06 ADP 0.001011 0.44517 31.1594
162 3RI1 3RH 0.000007429 0.55506 31.3099
163 5AWM ANP 0.000005946 0.56159 31.3253
164 3PLS ANP 0.0001259 0.48054 31.5436
165 3GC8 B45 0.00002253 0.47806 31.6265
166 4EUU BX7 0.000002129 0.48443 31.6614
167 5JKG 6LF 0.00007282 0.5254 31.8328
168 4YMJ 4EJ 0.0002691 0.49813 31.9079
169 2H8H H8H 0.000000168 0.59353 31.9277
170 4OTH DRN 0.000001311 0.52429 31.9277
171 1Y57 MPZ 0.00000786 0.48717 31.9277
172 1OUK 084 0.006182 0.46846 31.9277
173 4LOO SB4 0.001191 0.43961 31.9277
174 2WEL K88 0.0002618 0.41683 32.1101
175 5LVP ATP 0.0004162 0.44563 32.2289
176 5N87 N66 0.000003678 0.429 32.2684
177 2Y6O 1N1 0.001116 0.44711 32.3024
178 4FF8 14S 0.002358 0.41182 32.5077
179 4M69 ANP 0.000101 0.46083 32.5088
180 4WB6 ATP 0.0000006731 0.60334 32.5301
181 2QCS ANP 0.0000006149 0.60516 32.8313
182 3FHI ANP 0.0000009146 0.59718 32.8313
183 2GU8 796 0.000006503 0.59546 32.8313
184 1RE8 BD2 0.00001826 0.56384 32.8313
185 3IDB ANP 0.0000007474 0.5209 32.8313
186 4WB7 ATP 0.000001483 0.43106 32.8313
187 3SLS ANP 0.0000001747 0.557 32.8947
188 5LPB ADP 0.000001348 0.54378 33.1081
189 3PP0 03Q 0.000002315 0.48409 33.1325
190 3HZT J60 0.00000946 0.55199 33.4337
191 5LXC 7AA 0.00003349 0.50013 33.4337
192 2R5T ANP 0.00001353 0.4832 33.4337
193 3KRL KRL 0.000344 0.43273 33.4337
194 2VZ6 FEF 0.00001768 0.53173 33.5463
195 1XJD STU 0.0000002144 0.57686 33.7349
196 3V8S 0HD 0.00004119 0.50202 33.7349
197 3GQI ACP 0.000001996 0.54857 33.7423
198 4NW6 2NS 0.00000008111 0.48699 33.7461
199 4L3L 5FI 0.0004836 0.47603 33.8816
200 3BU5 ATP 0.000008239 0.53589 33.9869
201 4L9I 8PR 0.0004488 0.45609 34.3373
202 2CSN CKI 0.005179 0.45169 34.3434
203 3EKK GS2 0.0000251 0.40239 34.5277
204 2Z7R STU 0.0000009251 0.52855 34.5794
205 2VN9 GVD 0.00006589 0.46464 34.8837
206 4X7Q 3YR 0.0000006598 0.56865 34.9359
207 4A4X JUP 0.00002972 0.52719 35.1254
208 5TA6 79D 0.000006229 0.45707 35.241
209 4K33 ACP 0.000007283 0.54107 35.3846
210 3KN5 ANP 0.0002998 0.4522 35.3846
211 2WQN ADP 0.0005112 0.4639 35.4839
212 3AQV TAK 0.0003674 0.46238 35.5072
213 4D2S DYK 0.00000319 0.53356 35.5634
214 2ZV2 609 0.000009188 0.55259 35.5705
215 5UR1 YY9 0.00004053 0.54308 36.0129
216 2HK5 1BM 0.0002314 0.47596 36.2963
217 5UKL SIX 0.00005365 0.51721 36.4458
218 3PVW QRX 0.00002569 0.44023 36.4458
219 3IGO ANP 0.001096 0.41408 36.4458
220 2QLU ADE 0.00001606 0.55393 36.6242
221 5MJA 7O3 0.001147 0.43321 36.7213
222 3TKI S25 0.0000008738 0.63666 36.8421
223 2HY0 306 0.000007431 0.54921 36.9565
224 3G5D 1N1 0.00004323 0.55427 37.0629
225 3NW7 LGV 0.00003519 0.54984 37.1335
226 4JDI ANP 0.00002687 0.51815 37.2832
227 4H3Q ANP 0.000002606 0.56907 37.3494
228 1K3A ACP 0.0001238 0.4925 37.4582
229 5U6C 7YS 0.00001408 0.48776 37.4603
230 2B9H ADP 0.000001065 0.57852 37.6506
231 5IH9 6BF 0.000005356 0.57671 37.6506
232 2B9F ADP 0.000001484 0.56907 37.6506
233 2B9J ADP 0.000002754 0.55403 37.6506
234 2B9I ADP 0.000001952 0.54878 37.6506
235 5JFS 6K0 0.000157 0.51196 37.6623
236 4AUA 4AU 0.000004186 0.54598 37.785
237 2X2M X2M 0.000002348 0.56859 37.8981
238 3M2W L8I 0.00001822 0.50538 38.1271
239 4BFM ANP 0.000005694 0.50898 38.3234
240 5VC5 96M 0.0000005976 0.60805 38.4083
241 4FG8 ATP 0.0000329 0.51419 38.4127
242 1BYG STU 0.000005556 0.54761 38.4892
243 5DH3 5BS 0.000003755 0.51699 38.7302
244 1U5R ATP 0.000001421 0.55502 38.8554
245 4CFU 2WC 0.000002596 0.56258 38.9439
246 4C2V YJA 0.00002293 0.43341 38.9474
247 5JGA 6KC 0.0000001309 0.48252 39.0476
248 4BCM T7Z 0.0001132 0.51475 39.2027
249 4BCQ TJF 0.0000461 0.48187 39.2027
250 1V0O INR 0.000000006417 0.6374 39.2361
251 4I6H 1C8 0.0003328 0.4536 39.2857
252 4BCN T9N 0.000002506 0.57112 39.3333
253 2XMY CDK 0.000001826 0.63177 39.5973
254 5DBX ANP 0.001484 0.41954 39.6341
255 5LMK 6ZK 0.00003224 0.49951 39.7306
256 4U44 3D9 0.00000001729 0.65525 39.759
257 4C2W ANP 0.0001363 0.46047 39.7849
258 4AU8 Z3R 0.000005155 0.56454 39.8649
259 5A6N U7E 0.0001008 0.48988 39.9293
260 1CM8 ANP 0.000008451 0.53248 40.0602
261 4XV1 904 0.0005558 0.47762 40.0685
262 5EYK 5U5 0.0000365 0.4396 40.2174
263 5JZJ AN2 0.00000398 0.54695 40.404
264 3O0G 3O0 0.0000001366 0.61179 40.411
265 1UNH IXM 0.0000007054 0.59668 40.411
266 4USF 6UI 0.0000196 0.53134 40.4605
267 4XLI 1N1 0.000341 0.46137 40.6716
268 2F57 23D 0.0001298 0.48558 40.694
269 4WNP 3RJ 0.00000005622 0.64768 40.7666
270 4YZN 4K5 0.0000004042 0.53358 40.7666
271 5TO8 7FM 0.0004377 0.48918 40.7801
272 5EKO N17 0.006246 0.41484 40.9639
273 5KO1 6UY 0.00003452 0.50542 42.0495
274 4CQE CQE 0.001263 0.4117 42.0863
275 2YAK OSV 0.000174 0.40653 42.1053
276 2WEI VGG 0.0005375 0.45761 42.1603
277 1ZY5 ANP 0.001351 0.4349 42.5743
278 3ORK AGS 0.00003206 0.45546 43.0868
279 5G1X ADP 0.000001588 0.56462 43.1579
280 5L8L ADP 0.00007073 0.5104 43.1579
281 5LXM ADP 0.000001082 0.57199 43.4629
282 2A19 ANP 0.000007275 0.55742 43.662
283 5AX9 4KT 0.000000001357 0.68189 44.1558
284 5EW9 5VC 0.00008847 0.5667 45.3875
285 3E5A VX6 0.000009419 0.46901 45.8955
286 3DAK ANP 0.0002745 0.45971 46.2069
287 5H2U 1N1 0.00006954 0.48247 46.8165
288 3GGF GVD 0.0000001293 0.60307 46.8439
289 5DA3 58V 0.000003904 0.57029 47.1698
290 4KS7 X4Z 0.0001974 0.43571 49.6575
Pocket No.: 2; Query (leader) PDB : 4Y85; Ligand: 499; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 4y85.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M0W ANP 0.005551 0.40355 1.50602
2 3EMY IVA VAL VAL STA ALA STA 0.005495 0.41195 1.82371
3 5FAW CHT 0.01985 0.40193 2.40964
4 2HUI GLV 0.01209 0.41668 3.01205
5 4YNU FAD 0.00881 0.43284 4.51807
6 4JBL MET 0.01696 0.40539 5.42169
7 5VZ0 ADP 0.008149 0.40028 6.0241
8 2UYN 2KT 0.005922 0.43129 9.30233
9 3T3C 017 0.01171 0.40967 10.101
Pocket No.: 3; Query (leader) PDB : 4Y85; Ligand: 499; Similar sites found: 12
This union binding pocket(no: 3) in the query (biounit: 4y85.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GQS ADP 0.008058 0.40049 1.68776
2 3OBT SLB 0.01743 0.40905 2.10843
3 3Q9T FAY 0.02284 0.40604 2.10843
4 3AKK ADP 0.004364 0.40105 2.76923
5 1SU2 ATP 0.004755 0.41277 3.77358
6 3R75 PYR 0.006507 0.42302 4.21687
7 5K8P 6R8 0.01264 0.40731 4.51807
8 1PCA CIT 0.01591 0.43781 5.72289
9 4LH7 1X8 0.01674 0.40095 6.50155
10 3E7O 35F 0.0001295 0.40153 30.1205
11 1OPK P16 0.0001338 0.4015 32.8313
12 4ASE AV9 0.0003678 0.40191 34.0361
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