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Receptor
PDB id Resolution Class Description Source Keywords
4NFN 1.42 Å EC: 2.7.11.1 HUMAN TAU TUBULIN KINASE 1 (TTBK1) COMPLEXED WITH 3-({5-[(4- METHYLPIPERIDIN-1-YL)METHYL]PYRROLO[2,1-F][1,2,4]TRIAZIN-4-5 -BROMOPHENOL HOMO SAPIENS PROTEIN KINASE PHOSPHOTRANSFERASE TRANSFERASE-TRANSFERASE COMPLEX
Ref.: THE STRUCTURE OF HUMAN TAU-TUBULIN KINASE 1 BOTH IN FORM AND IN COMPLEX WITH AN INHIBITOR. ACTA CRYSTALLOGR F STRUCT V. 70 173 2014 BIOL COMMUN
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:402;
A:404;
A:403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
2KC A:401;
Valid;
none;
ic50 = 120 nM
431.33 C19 H23 Br N6 O CC1(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NFN 1.42 Å EC: 2.7.11.1 HUMAN TAU TUBULIN KINASE 1 (TTBK1) COMPLEXED WITH 3-({5-[(4- METHYLPIPERIDIN-1-YL)METHYL]PYRROLO[2,1-F][1,2,4]TRIAZIN-4-5 -BROMOPHENOL HOMO SAPIENS PROTEIN KINASE PHOSPHOTRANSFERASE TRANSFERASE-TRANSFERASE COMPLEX
Ref.: THE STRUCTURE OF HUMAN TAU-TUBULIN KINASE 1 BOTH IN FORM AND IN COMPLEX WITH AN INHIBITOR. ACTA CRYSTALLOGR F STRUCT V. 70 173 2014 BIOL COMMUN
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BTJ Kd = 25 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
3 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XH0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4XHG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4KBA ic50 = 654 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
4 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
5 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
6 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
7 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
8 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
9 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
10 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
11 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
12 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
13 5X17 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 6GZM - LCI C18 H26 F N6 Cn1c(c(cn1....
15 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
16 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
17 4KB8 ic50 = 3040 nM 1QN C17 H17 F N4 CNCc1cc(cc....
18 4KBK - 1QG C19 H19 F N4 O Cn1cc(c(n1....
19 6GZD Kd = 9.8 nM LCI C18 H26 F N6 Cn1c(c(cn1....
20 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
21 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
22 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
23 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
24 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2KC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2KC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NFN; Ligand: 2KC; Similar sites found with APoc: 488
This union binding pocket(no: 1) in the query (biounit: 4nfn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 5NIU 8YZ None
3 4CSD MFU None
4 2QK4 ATP 1.2945
5 5MW8 ATP 1.2945
6 5C1P ADP 1.30719
7 5C1P DAL DAL 1.30719
8 3TXO 07U 1.61812
9 2IO8 ADP 1.61812
10 3ETH ATP 1.61812
11 4N14 WR7 1.61812
12 1MXH NAP 1.81159
13 1MXH DHF 1.81159
14 5HV7 RBL 1.94175
15 6FL8 ADP 1.94175
16 6FL8 TIY 1.94175
17 5YJS SAL 1.94175
18 1SDW IYT 1.94175
19 1Z2P I3S 1.94175
20 1Z2P ACP 1.94175
21 3PN1 IVH 1.94175
22 4MV1 ADP 1.94175
23 3W0O HY0 1.94175
24 3W0O ADP 1.94175
25 2Q8E OGA 1.94175
26 2OS2 OGA 1.94175
27 3ORQ ADP 1.94175
28 2YBP 2HG 1.94175
29 2VQD AP2 1.94175
30 2P5B OGA 1.94175
31 4RD0 GDP 1.94175
32 3CBC DBS 2.0202
33 5V1B 8UY 2.08333
34 4NFE BEN 2.1097
35 1NE6 SP1 2.12014
36 3OCP CMP 2.15827
37 4C5N ACP 2.17391
38 4C5N PXL 2.17391
39 5C4L 4XR 2.26537
40 3VOT ADP 2.26537
41 2PUL ACP 2.26537
42 4DFU QUE 2.26537
43 5OES ADP 2.26537
44 5C4L SIS 2.26537
45 4LH7 1X8 2.26537
46 3ITJ CIT 2.26537
47 2VPQ ANP 2.26537
48 1E4E ADP 2.26537
49 4BXF AKG 2.26537
50 4ZS4 ATP 2.28013
51 4GLW 0XT 2.29508
52 4XIZ LPP 2.35294
53 1JBU BEN 2.3622
54 5IXG OTP 2.36686
55 3L9R L9R 2.4735
56 2GQR ADP 2.53165
57 1TZD ADP 2.54545
58 3PDT ADP 2.54545
59 2HK9 SKM 2.54545
60 1M0W ANP 2.589
61 2V58 LZJ 2.589
62 3WVR AMP 2.589
63 4OCV ANP 2.589
64 3KAL ADP 2.589
65 4PZ6 GMP 2.589
66 5BRP PNG 2.589
67 3IES M24 2.589
68 3RS8 ALA TRP LEU PHE GLU ALA 2.589
69 2EQA AMP 2.589
70 4GCZ FMN 2.589
71 4Y24 TD2 2.5974
72 3UDZ ADP 2.63692
73 5IGI ZIT 2.65781
74 5IGI GMP 2.65781
75 4ETZ C2E 2.6936
76 3THR C2F 2.73038
77 3BP1 GUN 2.75862
78 3WG3 A2G GAL NAG FUC 2.80899
79 2IF8 ADP 2.91262
80 1LSH PLD 2.91262
81 2Q7D ANP 2.91262
82 3TII ANP 2.91262
83 2PNC CLU 2.91262
84 2YW2 ATP 2.91262
85 1VA6 P2S 2.91262
86 1VA6 ADP 2.91262
87 1PK8 ATP 2.91262
88 1EHI ADP 2.91262
89 3A16 PXO 2.91262
90 1AUX AGS 2.91262
91 4RDL FUC GAL NDG FUC 2.92208
92 5ZCT ANP 2.94118
93 6CC0 EWM 2.95359
94 5FUI APY 3.0303
95 6GG9 FMN 3.08642
96 5IXH OTP 3.10559
97 3SAO DBH 3.125
98 4CS9 AMP 3.1746
99 1S68 AMP 3.21285
100 1IA9 ANP 3.21429
101 2PYW ADP 3.23625
102 5VLQ ANP 3.23625
103 3DNT ATP 3.23625
104 1F9V ADP 3.23625
105 2CFM AMP 3.23625
106 2VBF TPP 3.23625
107 3IS2 FAD 3.24675
108 4YLZ LAT NAG GAL 3.26797
109 5GZ9 ANP 3.27869
110 5OF1 SAL 3.33333
111 5C79 PBU 3.33333
112 3D72 FAD 3.3557
113 3KCC CMP 3.46154
114 6DZN AE3 3.53982
115 5C03 AGS 3.55987
116 4ARU TLA 3.55987
117 4WOV 3SM 3.55987
118 5IM3 DTP 3.55987
119 5VNF VAL THR SER VAL VAL 3.55987
120 4PU5 ANP 3.55987
121 5FI4 5XV 3.55987
122 3JU6 ANP 3.55987
123 4MOB ADP 3.55987
124 5DXT 5H5 3.55987
125 5BU2 AMP 3.55987
126 3T4L ZEA 3.7037
127 6EWZ APC 3.79747
128 5USZ SKE 3.80623
129 1JG3 ADN 3.82979
130 6MPT C30 3.84615
131 2G30 ALA ALA PHE 3.87597
132 5I35 ANP 3.8835
133 4GYI ADP 3.8835
134 2VL1 GLY GLY 3.8835
135 2ZXI FAD 3.8835
136 4OKD GLC GLC GLC 3.8835
137 3PNA CMP 3.8961
138 1TQP ATP 3.90071
139 3SHR CMP 4.01338
140 4K55 H6P 4.03226
141 2PTM CMP 4.0404
142 4ZU4 4TG 4.05405
143 5AE9 OKO 4.20712
144 6EZ6 C5Z 4.20712
145 1I7L ATP 4.20712
146 2GK6 ADP 4.20712
147 3I8T LBT 4.26829
148 4N9I PCG 4.28571
149 2F7A BEZ 4.31034
150 4O4F IHP 4.43548
151 4O4F ATP 4.43548
152 3ZJX BOG 4.49827
153 4RF7 ARG 4.53074
154 4R78 AMP 4.53074
155 2HGS ADP 4.53074
156 2Z3U CRR 4.53074
157 5KJW 53C 4.53074
158 3LVW GSH 4.53074
159 2PR5 FMN 4.54545
160 2XOC ADP 4.5977
161 3VPC ADP 4.60993
162 2CBZ ATP 4.64135
163 5A5W GUO 4.74308
164 5OCG 9R5 4.7619
165 4IAW LIZ 4.78723
166 5D3X 4IP 4.79042
167 1BC5 ACE ASN TRP GLU THR PHE 4.83271
168 4KYS VIB 4.85437
169 4X3R 686 4.85437
170 5LRT ADP 4.85437
171 3H0L ADP 4.85437
172 5C8W PCG 4.8951
173 4R38 RBF 5
174 2QL9 CIT 5.15464
175 4RYV ZEA 5.16129
176 3X01 AMP 5.17799
177 2GC0 PAN 5.31915
178 6E8I PTR 5.32544
179 4WW7 AMP 5.34759
180 2W58 ADP 5.44554
181 4OCJ NDG 5.50162
182 5L2R MLA 5.50162
183 3V4S ATP 5.50162
184 3VSV XYS 5.50162
185 5VZ0 ADP 5.50162
186 3OPT AKG 5.50162
187 2TOH HBI 5.50162
188 3M3E GAL A2G NPO 5.59006
189 1CBK ROI 5.625
190 5GLT BGC GAL NAG GAL 5.6338
191 5NLD LBT 5.7554
192 2R7K ACP 5.82524
193 2R7K AMZ 5.82524
194 3I0O ADP 5.82524
195 1GSA ADP 5.82524
196 3UG4 AHR 5.82524
197 6EOM ALA LYS 5.82524
198 5KJZ PCG 6
199 4CYI ATP 6.14887
200 4XYM A12 6.14887
201 3GNI ATP 6.14887
202 4WOE ADP 6.14887
203 4XZ3 ACP 6.14887
204 2GAG FOA 6.14887
205 5X7Q GLC GLC GLC GLC GLC 6.14887
206 5X7Q GLC GLC GLC GLC 6.14887
207 5OLK DTP 6.14887
208 2ZWS PLM 6.14887
209 4WTV ATP 6.14887
210 1ZTH ADP 6.20155
211 1ZP9 ATP 6.20155
212 5K2M ADP 6.22711
213 4OFG PCG 6.25
214 5YK1 ANP 6.47249
215 2WQP WQP 6.47249
216 2BMB PMM 6.47249
217 3TDV GDP 6.53595
218 4KU7 PCG 6.53595
219 2GTF P1R 6.66667
220 1TT8 PHB 6.70732
221 3VPD ANP 6.76157
222 3WO0 ADP 6.79612
223 3WO0 ALA 6.79612
224 5OSW DIU 6.79612
225 3K5I ADP 6.94789
226 2ET1 GLV 6.96517
227 5FQK 6NT 7.0632
228 5JAX 6J7 7.40741
229 1IS3 LAT 7.40741
230 2YRX AMP 7.44337
231 4UWH JXM 7.44337
232 2VQ5 HBA 7.46269
233 2QX0 PH2 7.54717
234 2BVE PH5 7.56302
235 5DZT AMP 7.76699
236 6GR0 F8W 8.04598
237 4NZN 2OU 8.09062
238 4NZN ANP 8.09062
239 3OF1 CMP 8.13008
240 2F2G HMH 8.1448
241 2Q4X HMH 8.1448
242 2AQX ATP 8.3045
243 5KBF CMP 8.30565
244 6GWR FEW 8.41424
245 2QLU ADE 8.41424
246 2AGC DAO 8.64198
247 1KJ8 ATP 8.73786
248 1KJ8 GAR 8.73786
249 4U98 ACP 8.73786
250 3VPB ADP 8.92857
251 5DYO FLU 8.96226
252 3HAV ATP 9.0301
253 3G6K FAD 9.09091
254 5DQ8 FLF 9.16667
255 6C1S EFV 9.38511
256 5ML3 DL3 9.39597
257 6A63 LAT 9.42029
258 1GT4 UNA 9.43396
259 5TDF ADP 10.0324
260 5U98 1KX 11.1111
261 1T36 ADP 11.3269
262 3T1A 5MA 11.3269
263 1Y7P RIP 11.6592
264 5LXT ACP 11.8881
265 5LXT GTP 11.8881
266 3G08 FEE 12.1212
267 3RUG DB6 12.1212
268 3KV8 FAH 12.2302
269 1RPN NDP 12.2388
270 1W2D ADP 12.4528
271 1W2D 4IP 12.4528
272 4XMF HSM 12.5
273 6FA4 D1W 12.7168
274 6CGD GNP 12.7869
275 6CGD AKN 12.7869
276 4CC6 L5Y 13.2686
277 3KMW ATP 13.2841
278 6GNO XDI 13.3333
279 5KEW 6SB 14.8936
280 2BKK ADP 15.1515
281 3TM0 ANP 15.2091
282 3TM0 B31 15.2091
283 1U6R ADP 15.8576
284 3IWD M2T 16.1765
285 4LO6 SIA GAL 16.5049
286 4E1O PLP PVH 16.5049
287 1VRP ADP 16.8285
288 4YZC STU 17.1521
289 1ULE GLA GAL NAG 17.3333
290 3LQV ADE 17.3913
291 5T7I LAT NAG GAL 17.4194
292 3SLS ANP 17.4342
293 1NBU PH2 17.6471
294 5LI9 ACP 17.7994
295 5LI1 ANP 17.7994
296 4DC2 ADE 17.7994
297 4CRL C1I 17.9803
298 4WVW SLT 18.0556
299 4AZW ATP 18.4466
300 2X2M X2M 18.7898
301 5EQY 5RA 19.0939
302 3VHE 42Q 19.4175
303 4O1P ANP 19.4175
304 5CKW ANP 20.0647
305 1UYY BGC BGC 20.6107
306 2XCG XCG 20.712
307 4IX4 ADP 21.3592
308 5VC5 96M 21.4533
309 6GIN IR2 21.5947
310 5MY8 RXZ 21.6828
311 5K8S CMP 22.973
312 5WO4 B7V 23.1788
313 5BVE 4VG 23.301
314 4QTB 38Z 23.6842
315 3LXN MI1 24.2718
316 6C7Y ADP 24.4755
317 4H3P ANP 24.5856
318 4H3Q ANP 24.5856
319 2BPM 529 24.5955
320 4E1Z 0MX 24.7423
321 4GJ3 0XP 24.8344
322 3IGO ANP 24.9191
323 4CFU 2WC 25.0825
324 2XVD AS6 25.1656
325 6GUE FB8 25.1656
326 5WNL STU 25.2427
327 4IDT T28 25.2427
328 3H9R TAK 25.2427
329 4BCM T7Z 25.2492
330 4BCQ TJF 25.2492
331 4BCN T9N 25.3333
332 4AU8 Z3R 25.3378
333 6GU6 1QK 25.4967
334 5HQ0 LZ9 25.4967
335 2XMY CDK 25.5034
336 5LMK 6ZK 25.5892
337 3O0G 3O0 25.6849
338 1UNH IXM 25.6849
339 1V0O INR 25.6944
340 5T8O 76Z 25.89
341 3LXK MI1 26.2136
342 4UX9 ANP 26.2136
343 4IZY 1J2 26.2136
344 1CM8 ANP 26.2136
345 3UIM ANP 26.2136
346 4ONA UW1 26.2136
347 3TTI KBI 26.5372
348 4WHZ 3NL 26.5372
349 3PTG 932 26.5372
350 4NST ADP 26.5372
351 2WEI VGG 26.8293
352 5EFQ ADP 26.8608
353 6ES0 BW8 27.1293
354 2ZV2 609 27.1812
355 1PHK ATP 27.1812
356 4OAV ACP 27.1845
357 2Y6O 1N1 27.4914
358 5AWM ANP 27.5081
359 4OTH DRN 28.479
360 4Y85 499 28.479
361 1O9U ADZ 28.479
362 2F57 23D 28.7066
363 3F7Z 34O 28.8026
364 3ZRM ZRM 28.8026
365 4NM5 ADP 28.8026
366 2JLD AG1 28.8026
367 2V7O DRN 29.1262
368 2B9F ADP 29.1262
369 4PNI KQQ 29.1262
370 4L9I 8PR 29.1262
371 2B9J ADP 29.4498
372 2B9I ADP 29.4498
373 2B9H ADP 29.4498
374 1VJY 460 29.703
375 4UXL 5P8 29.7735
376 3E8N ATP 29.912
377 3E8N VRA 29.912
378 5EOB 5QQ 30.0971
379 3GC0 AMP 30.0971
380 2WEL K88 30.0971
381 2QCS ANP 30.0971
382 3C1X CKK 30.0971
383 5TA6 79D 30.4207
384 5DBX ANP 30.4207
385 3FC2 IBI 30.4207
386 4WB7 ATP 30.4207
387 4EWH T77 30.5455
388 1XJD STU 30.7443
389 1RE8 BD2 30.7443
390 3IDB ANP 30.7443
391 4WB6 ATP 30.7443
392 3FHI ANP 30.7443
393 5EKO N17 30.7443
394 2GU8 796 30.7443
395 2VN9 GVD 30.897
396 2F2U M77 31.068
397 5QIN J2V 31.068
398 5U6C 7YS 31.4286
399 4AUA 4AU 31.9218
400 2VZ6 FEF 31.9489
401 3HZT J60 32.0388
402 6A1G 9OL 32.0388
403 3PVW QRX 32.0388
404 4WNK 453 32.0388
405 5UKL SIX 32.0388
406 1ZY5 ANP 32.3432
407 3GC8 B45 32.3625
408 4Y93 746 32.3625
409 4CLI 5P8 32.6861
410 6C0T EE4 32.6861
411 5X8I SQZ 32.6861
412 6G33 5ID 32.6861
413 3ALN ANP 32.6861
414 2A19 ANP 33.0986
415 5ZTN CUR 33.3333
416 2PVF ACP 33.3333
417 3RI1 3RH 33.3333
418 4I6H 1C8 33.4416
419 5KO1 6UY 33.5689
420 4E93 GUI 33.657
421 3HMO STU 33.9806
422 4FL3 ANP 33.9806
423 4K33 ACP 33.9806
424 3E7O 35F 33.9806
425 3PLS ANP 34.2282
426 1OUK 084 34.3042
427 4LOO SB4 34.3042
428 1U5R ATP 34.3042
429 3PP0 03Q 34.3042
430 4QMN DB8 34.3042
431 4FG8 ATP 34.3042
432 5JFS 6K0 34.4156
433 4AT3 LTI 34.4482
434 4CSV STI 34.5455
435 5Y86 HRM 34.6278
436 6FYL 3NG 34.6278
437 5N87 N66 34.8243
438 6FYV 3NG 34.9515
439 5JKG 6LF 34.9515
440 3GQI ACP 34.9693
441 5HES 032 35.1792
442 4RFM 3P6 35.3383
443 6CMJ F6J 35.5987
444 4ASE AV9 35.5987
445 4AG8 AXI 35.5987
446 4YMJ 4EJ 36.1842
447 2H8H H8H 36.246
448 1Y57 MPZ 36.246
449 5HCY 60D 36.246
450 2WU6 DKI 36.5696
451 1U59 STU 36.5854
452 3BU5 ATP 36.6013
453 1IR3 ANP 36.6013
454 3EKK GS2 36.8078
455 5JGA 6KC 36.8932
456 5CEO 50D 37
457 3VRY B43 37.2168
458 3KRL KRL 37.2168
459 5UR1 YY9 37.2168
460 3SXS PP2 37.3134
461 1BYG STU 37.4101
462 1JPA ANP 37.5405
463 5NKB 8ZT 37.5817
464 5LPZ ADP 38.1877
465 4P5Z Q7M 38.5113
466 6GQM F8H 38.835
467 5LPB ADP 38.8514
468 4U0I 0LI 39.4822
469 4F4P 0SB 39.5604
470 6E2O S0L 39.661
471 3SRV S19 39.7112
472 5MJA 7O3 40
473 2OO8 RAJ 40.1294
474 5EH0 5NW 40.6977
475 1OPK P16 40.7767
476 4BHN BH9 41.4239
477 3NW7 LGV 41.6938
478 2OFV 242 41.8773
479 5H2U 1N1 41.9476
480 3G5D 1N1 41.958
481 5FBN 5WF 42.0664
482 6CZ3 FLJ 42.4242
483 2HK5 1BM 42.5926
484 1K3A ACP 42.8094
485 5TO8 7FM 43.617
486 4TWP AXI 44.6494
487 4Q5H ANP 44.7368
488 3BZ3 YAM 44.9275
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