-->
Receptor
PDB id Resolution Class Description Source Keywords
1UNH 2.35 Å EC: 2.7.11.22 STRUCTURAL MECHANISM FOR THE INHIBITION OF CDK5-P25 BY ROSCOVITINE, ALOISINE AND INDIRUBIN. HOMO SAPIENS CELL CYCLE NEURODEGENERATIVE DISEASES INDIRUBIN
Ref.: MECHANISM OF CDK5/P25 BINDING BY CDK INHIBITORS J.MED.CHEM. V. 48 671 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IXM A:1288;
B:1288;
Valid;
Valid;
none;
none;
ic50 = 0.1 uM
277.277 C16 H11 N3 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UNH 2.35 Å EC: 2.7.11.22 STRUCTURAL MECHANISM FOR THE INHIBITION OF CDK5-P25 BY ROSCOVITINE, ALOISINE AND INDIRUBIN. HOMO SAPIENS CELL CYCLE NEURODEGENERATIVE DISEASES INDIRUBIN
Ref.: MECHANISM OF CDK5/P25 BINDING BY CDK INHIBITORS J.MED.CHEM. V. 48 671 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1UNG ic50 = 0.18 uM ALH C16 H17 N3 O CCCCc1c2c(....
2 1UNH ic50 = 0.1 uM IXM C16 H11 N3 O2 c1ccc2c(c1....
3 1UNL - RRC C19 H26 N6 O CC[C@H](CO....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1UNG ic50 = 0.18 uM ALH C16 H17 N3 O CCCCc1c2c(....
2 1UNH ic50 = 0.1 uM IXM C16 H11 N3 O2 c1ccc2c(c1....
3 1UNL - RRC C19 H26 N6 O CC[C@H](CO....
4 3O0G ic50 = 2 uM 3O0 C16 H11 Cl N4 O3 S c1cc(cc(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1UNG ic50 = 0.18 uM ALH C16 H17 N3 O CCCCc1c2c(....
2 1UNH ic50 = 0.1 uM IXM C16 H11 N3 O2 c1ccc2c(c1....
3 1UNL - RRC C19 H26 N6 O CC[C@H](CO....
4 3O0G ic50 = 2 uM 3O0 C16 H11 Cl N4 O3 S c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IXM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IXM 1 1
2 FEF 0.565217 0.705882
3 LI7 0.40625 0.660377
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UNH; Ligand: IXM; Similar sites found with APoc: 444
This union binding pocket(no: 1) in the query (biounit: 1unh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2AQX ATP 1.7301
2 5I35 ANP 2.40385
3 3BOF HCS 2.40385
4 1Q8A HCS 2.40385
5 1NZY BCA 2.88462
6 6C6O ENG 2.88462
7 3ORQ ADP 2.91777
8 1EHI ADP 3.08219
9 4CC6 L5Y 3.08219
10 3SJK LYS PRO VAL LEU ARG THR ALA 3.15789
11 2ALG DAO 3.26087
12 3VPD ANP 3.36538
13 1IOW ADP 3.36538
14 1IOW PHY 3.36538
15 3VPC ADP 3.36538
16 1B4P GPS 3.36538
17 1I7L ATP 3.42466
18 3WVR AMP 3.42466
19 1G51 AMP 3.42466
20 3I0O ADP 3.76712
21 5ZCT ANP 3.76712
22 3RSC TYD 3.84615
23 3IAA TYD 3.84615
24 4AZC NGW 3.84615
25 1QAW TRP 4.05405
26 6FL8 ADP 4.10959
27 6FL8 TIY 4.10959
28 3TDV GDP 4.10959
29 2CFM AMP 4.10959
30 4PZ6 GMP 4.10959
31 3TM0 ANP 4.18251
32 3TM0 B31 4.18251
33 2GQR ADP 4.21941
34 2IF8 ADP 4.32692
35 5C1P ADP 4.32692
36 5C1P DAL DAL 4.32692
37 4OCJ NDG 4.45205
38 3UDZ ADP 4.45205
39 5OES ADP 4.45205
40 4EN4 GT0 4.45205
41 4EN4 GT1 4.45205
42 4EN4 ATP 4.45205
43 1TZD ADP 4.72727
44 4LRJ ANP 4.73373
45 5AE9 OKO 4.79452
46 5WS9 OXL 4.79452
47 1CKM GTP 4.79452
48 6EZ6 C5Z 4.79452
49 4ZS4 ATP 4.80769
50 5TT5 NAD 4.80769
51 3V4S ATP 4.80769
52 3V4S ADP 4.80769
53 3S6X SIA GAL BGC 4.80769
54 1W2D ADP 4.90566
55 1W2D 4IP 4.90566
56 1CBK ROI 5
57 3PN1 IVH 5.13699
58 2ZL7 FUC GAL NGA 5.13699
59 2QK4 ATP 5.28846
60 3C9U ADP 5.28846
61 4K26 SFF 5.43478
62 2PUL ACP 5.47945
63 3DNT ATP 5.47945
64 4RDL FUC GAL NDG FUC 5.47945
65 3O9L LPN 5.68182
66 4NZN ANP 5.76923
67 4NZN 2OU 5.76923
68 2HGS ADP 5.76923
69 5EYP GDP 5.76923
70 2Z48 NGA 5.76923
71 5IGI ZIT 5.76923
72 5IGI GMP 5.76923
73 3HQP OXL 5.82192
74 4HZO COA 5.82192
75 1IHU AF3 5.82192
76 1IHU ADP 5.82192
77 1Z2P I3S 5.8642
78 1Z2P ACP 5.8642
79 5O1I 9GH 5.93607
80 1TQP ATP 6.02837
81 3GQK ATP 6.13497
82 2QF7 AGS 6.16438
83 5DXT 5H5 6.16438
84 3TY5 ATP 6.25
85 2YW2 ATP 6.25
86 3TY5 ADP 6.25
87 3A7R LAQ 6.25
88 5MW8 ATP 6.73077
89 4MV1 ADP 6.73077
90 2Q7D ANP 6.73077
91 2R7K ACP 6.73077
92 2R7K AMZ 6.73077
93 2WTX VDO 6.73077
94 2WTX UDP 6.73077
95 1IA9 ANP 6.78571
96 2VPQ ANP 6.84932
97 3K5I ADP 6.84932
98 3K5I AIR 6.84932
99 2QX0 PH2 6.91824
100 5LXT ACP 6.99301
101 4U98 ACP 7.19178
102 4PU5 ANP 7.19178
103 2GMH FAD 7.19178
104 2VQD AP2 7.19178
105 2BJU IH4 7.19178
106 5JBE MAL 7.19178
107 5CKW ANP 7.21154
108 1M0W ANP 7.21154
109 4C5N PXL 7.21154
110 4C5N ACP 7.21154
111 4UCI ADN 7.21154
112 3NGU ADP 7.28477
113 4XZ3 ACP 7.32759
114 5ML3 DL3 7.38255
115 4DFU QUE 7.45342
116 2F67 12B 7.45342
117 2F62 12M 7.45342
118 5C4L 4XR 7.47664
119 5A5W GUO 7.50988
120 3W0O HY0 7.53425
121 3W0O ADP 7.53425
122 5YK1 ANP 7.53425
123 4XYM A12 7.5431
124 3BP1 GUN 7.69231
125 3KAL ADP 7.69231
126 5DMZ ADP 7.87671
127 4R78 AMP 7.87671
128 1S68 AMP 8.03213
129 1RZX ACE VAL LYS GLU SER LEU VAL 8.16327
130 4O4F IHP 8.17308
131 4O4F ATP 8.17308
132 4GLW 0XT 8.17308
133 2Q4W FAD 8.17308
134 5TDF ADP 8.17308
135 3X01 AMP 8.21918
136 4CNG SAH 8.23529
137 3DLG GWE 8.65385
138 3AKK ADP 8.65385
139 3HRD FAD 8.65385
140 4LI4 AMP 8.82353
141 1FFU FAD 8.90411
142 1CEB AMH 9.09091
143 3TII ANP 9.13461
144 2BMB PMM 9.13461
145 3ZS7 ATP 9.13461
146 1KJ1 MAN 9.17431
147 3LL5 ADP 9.23695
148 3LL5 ATP 9.23695
149 6CGD AKN 9.24658
150 6CGD GNP 9.24658
151 5IM3 DTP 9.24658
152 1GSA ADP 9.24658
153 1NU4 MLA 9.27835
154 3PDT ADP 9.45455
155 2BKK ADP 9.46746
156 3VOT ADP 9.58904
157 5COU ATP 9.61539
158 2GOO NDG 9.92366
159 6E8I PTR 10.0592
160 4OCV ANP 10.0962
161 4NFE BEN 10.0962
162 5VZ0 ADP 10.274
163 4UWH JXM 10.274
164 5VLQ ANP 10.5769
165 3ETH ATP 10.6164
166 3VPB ADP 10.7143
167 6G34 5ID 10.9589
168 4OUC 5ID 10.9589
169 3VOZ 04A 10.9589
170 4HVA 4HV 11.0577
171 3Q8U ADP 11.465
172 5GZ9 ANP 11.6438
173 1PK8 ATP 11.6438
174 2V58 LZJ 11.6438
175 4TTS 6DD 11.6438
176 4ZGP ADP 12.0192
177 3KV8 FAH 12.2302
178 5YW5 ADE 12.2905
179 1AUX AGS 12.3288
180 5DZT AMP 12.5
181 3SUC ATP 12.5
182 4WW7 AMP 12.6437
183 1GPM AMP 12.9808
184 5OLK DTP 13.0137
185 5K2M ADP 13.2075
186 2PYW ADP 13.4615
187 1ZTH ADP 13.5659
188 1ZP9 ATP 13.5659
189 1E4E ADP 13.6986
190 3RE4 TO1 13.9535
191 5OKT 9XK 14.0411
192 3Q60 ATP 14.0411
193 4KBA 1QM 14.0411
194 5W4W 9WG 14.0411
195 3AIA SAM 14.218
196 6C1S EFV 14.4231
197 4CT7 TRP 14.4231
198 3LQV ADE 15.3846
199 1T36 ADP 15.7534
200 3HAV ATP 15.8654
201 4Q5H ANP 16.0256
202 2YRX AMP 16.1863
203 6MJ7 ARG 16.3636
204 4OAV ACP 16.4384
205 6AC9 ANP 16.4384
206 5FI4 5XV 16.4384
207 2IO8 ADP 16.8269
208 5TT6 ATP 16.8269
209 4AZW ATP 16.8269
210 3MYZ TFX 17
211 3WO0 ALA 17.3077
212 3WO0 ADP 17.3077
213 4O1P ANP 17.4658
214 4OHU 2TK 17.7885
215 4OHU NAD 17.7885
216 5M06 ADP 18.1159
217 4GYI ADP 18.8356
218 4YHQ G10 19.1919
219 1U6R IOM 21.1538
220 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 21.519
221 4XH0 ADP 21.9178
222 4CYI ATP 22.2603
223 2CSN CKI 23.6301
224 6BFN DL1 23.6301
225 6BXI ANP 23.6301
226 5VC5 96M 23.8754
227 5KO1 6UY 24.0283
228 4ITH RCM 24.6575
229 6GZD LCI 25
230 4BTK DTQ 25.6849
231 4NFN 2KC 25.6849
232 5EQY 5RA 26.4423
233 3VHE 42Q 28.0822
234 4IX4 ADP 28.0822
235 5UIU 8CG 28.7671
236 3UIM ANP 29.4521
237 5QIN J2V 29.4521
238 5CEO 50D 29.7945
239 4Y0X ADP 30.137
240 2PZI AXX 30.137
241 6F3G CJN 30.1695
242 6GIN IR2 30.4795
243 3H9R TAK 30.4795
244 4WOV 3SM 30.4795
245 3KMW ATP 30.6273
246 5LPB ADP 30.8219
247 4IDT T28 30.8219
248 4X7Q 3YR 30.8219
249 5C03 AGS 30.8219
250 5T8O 76Z 31.1644
251 4UAL 3FV 31.1644
252 5VCV 1N1 31.5068
253 4OH4 ANP 31.5068
254 1VJY 460 31.5068
255 5LPZ ADP 31.8493
256 3LXK MI1 31.8493
257 2OO8 RAJ 31.8493
258 5USZ SKE 32.526
259 5JGA 6KC 32.5342
260 4UXL 5P8 32.5342
261 4EUU BX7 32.5342
262 4CLI 5P8 32.5342
263 3NW7 LGV 32.5342
264 1K3A ACP 32.5342
265 4YZN 4K5 32.7526
266 3V8S 0HD 32.8767
267 4WNK 453 32.8767
268 3KN5 ANP 32.8767
269 1U59 STU 33.101
270 5WO4 B7V 33.2192
271 5LI1 ANP 33.2192
272 5JFS 6K0 33.2192
273 1U5R ATP 33.2192
274 5LI9 ACP 33.2192
275 4DC2 ADE 33.2192
276 2QLU ADE 33.2192
277 5U6C 7YS 33.5616
278 4Y8D 49J 33.5616
279 4P5Z Q7M 33.5616
280 3PLS ANP 33.5616
281 5HVJ ANP 33.5616
282 5HES 032 33.9041
283 3LXN MI1 33.9041
284 4Y93 746 33.9041
285 3ORK AGS 33.9041
286 5DBX ANP 33.9041
287 4GJ3 0XP 33.9041
288 6C7Y ADP 33.9161
289 4N70 2HX 34.2466
290 4YMJ 4EJ 34.2466
291 3CY2 MB9 34.2466
292 4FF8 14S 34.2466
293 4E93 GUI 34.589
294 5Y80 IRE 34.589
295 4E1Z 0MX 34.7079
296 5HCY 60D 34.9315
297 3PP0 03Q 34.9315
298 3KRL KRL 34.9315
299 3DLS ADP 34.9315
300 4M69 ANP 35.274
301 5WNL STU 35.6164
302 3TKI S25 35.6164
303 2GU8 796 35.6164
304 4U44 3D9 35.6164
305 2HY0 306 35.6164
306 6GWR FEW 35.6164
307 2QCS ANP 35.9589
308 4WB7 ATP 35.9589
309 4XV1 904 35.9589
310 3IDB ANP 35.9589
311 3FHI ANP 35.9589
312 4QMN DB8 35.9589
313 1RE8 BD2 35.9589
314 4EWH T77 36
315 3SXS PP2 36.194
316 1OPK P16 36.3014
317 5AX9 4KT 36.3014
318 5MJA 7O3 36.3014
319 6ES0 BW8 36.3014
320 1ZY5 ANP 36.3014
321 4WB6 ATP 36.3014
322 1JPA ANP 36.3014
323 4FL3 ANP 36.6438
324 2Y6O 1N1 36.7698
325 2X2M X2M 36.9863
326 3EKK GS2 36.9863
327 1IR3 ANP 36.9863
328 4G17 0VN 36.9863
329 3BU5 ATP 36.9863
330 2XVD AS6 37.3288
331 3GGF GVD 37.3288
332 6E2O S0L 37.6712
333 4BHN BH9 37.6712
334 4CQE CQE 37.7698
335 5NKB 8ZT 38.0137
336 5JKG 6LF 38.0137
337 3C1X CKK 38.0137
338 2A19 ANP 38.3803
339 3BZ3 YAM 38.4058
340 6CQF F97 38.6986
341 2H8H H8H 38.6986
342 2PVF ACP 38.6986
343 1Y57 MPZ 38.6986
344 5EOB 5QQ 38.6986
345 4I94 ANP 38.6986
346 3RI1 3RH 38.6986
347 1BYG STU 38.8489
348 5H2U 1N1 39.3258
349 3VRY B43 39.3836
350 2WQN ADP 39.3836
351 4RFM 3P6 39.4737
352 4TWP AXI 39.4834
353 6CZ3 FLJ 39.7727
354 4A4X JUP 39.7849
355 5FBN 5WF 39.8524
356 3G5D 1N1 39.8601
357 3M2W L8I 40.0685
358 4K33 ACP 40.0685
359 3GQI ACP 40.411
360 4Y85 499 40.411
361 5UR1 YY9 40.411
362 3SRV S19 40.7942
363 2OFV 242 40.7942
364 4CSV STI 41.0909
365 6GQM F8H 41.0959
366 4F4P 0SB 41.3919
367 5TA6 79D 41.4384
368 4PNI KQQ 41.4384
369 6C0T EE4 41.4384
370 4L9I 8PR 41.4384
371 3FC2 IBI 41.4384
372 2HK5 1BM 41.8519
373 4U0I 0LI 42.1233
374 3GNI ATP 42.1233
375 3RWP ABQ 42.4658
376 3ALN ANP 42.4658
377 4AG8 AXI 42.8082
378 4ASE AV9 42.8082
379 2V7O DRN 42.8082
380 5LVP ATP 42.8082
381 4L3L 5FI 43.1507
382 4OTH DRN 43.4931
383 3FHR P4O 43.4931
384 2R5T ANP 43.4931
385 5UPK ANP 43.4931
386 5XVG 8FX 43.4931
387 5DRB 5FJ 43.6426
388 2F2U M77 43.8356
389 4KS7 X4Z 43.8356
390 3PVW QRX 43.8356
391 4I6H 1C8 43.8356
392 4YZC STU 43.8356
393 5UKL SIX 43.8356
394 5TO8 7FM 43.9716
395 2F57 23D 44.1781
396 2XK9 XK9 44.5205
397 3TXO 07U 44.5205
398 2YAB AMP 44.5205
399 3SLS ANP 44.5205
400 5IH9 6BF 44.863
401 2ZV2 609 44.863
402 3DAK ANP 45.1724
403 2VN9 GVD 45.2055
404 1XJD STU 45.2055
405 6CMJ F6J 45.2055
406 1PHK ATP 45.2055
407 4AT3 LTI 45.2055
408 4JR7 GNP 45.5479
409 2WEL K88 45.5479
410 4F9C 0SX 45.5479
411 5N87 N66 45.8904
412 5DEY 59T 45.8904
413 2J7T 274 45.8904
414 5JZJ AN2 45.8904
415 4FG8 ATP 45.8904
416 3AQV TAK 46.0145
417 3HMO STU 46.2329
418 4BFM ANP 46.2329
419 3MVH WFE 46.2329
420 2JDR L20 46.2329
421 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 46.2329
422 4USF 6UI 46.2329
423 2VZ6 FEF 46.2329
424 4WNP 3RJ 46.3415
425 5A6N U7E 46.6431
426 2YAK OSV 46.6667
427 3C0G 3AM 46.9178
428 3E8N ATP 47.2603
429 3E8N VRA 47.2603
430 4G31 0WH 47.2603
431 2Z7R STU 47.9452
432 1Q8Y ADP 47.9452
433 1Q8Y ADE 47.9452
434 4NW6 2NS 48.2877
435 2RIO ADP 48.2877
436 6FYL 3NG 48.2877
437 5DH3 5BS 48.6301
438 3IGO ANP 48.6301
439 4C2V YJA 49.1228
440 4ONA UW1 49.3151
441 6FYV 3NG 49.3151
442 2WEI VGG 49.4774
443 2WU6 DKI 49.6575
444 3HZT J60 49.6575
445 6G33 5ID 50
446 5X8I SQZ 50
Pocket No.: 2; Query (leader) PDB : 1UNH; Ligand: IXM; Similar sites found with APoc: 39
This union binding pocket(no: 2) in the query (biounit: 1unh.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2IDO TMP 2.68817
2 4ZCC FAD 2.88462
3 4ZCC NAI 2.88462
4 4B1L FRU 3.0303
5 4KWI NAP 3.36538
6 4KWI 1TJ 3.36538
7 1CT9 GLN 3.36538
8 2XZ9 PYR 3.76712
9 1U7T TDT 3.84615
10 1ME8 RVP 4.32692
11 1ZDQ MSM 4.7619
12 4KCT PYR 6.25
13 1VRP IOM 6.50685
14 1D4D FAD 6.50685
15 6AYU MLI 6.50685
16 1WLJ U5P 6.87831
17 6EAC ANP 7.19178
18 6BMN PAP 7.45763
19 5C4L SIS 7.47664
20 4RJK TPP 7.53425
21 6EOM ALA LYS 7.69231
22 3KAL HGS 7.69231
23 3TPV ADE 8.17308
24 4WAS COO 8.65385
25 4WAS NAP 8.65385
26 3T1A 5MA 8.65385
27 4LO2 GAL BGC 9.52381
28 2OMN IPH 9.61539
29 3O5N BR0 10.7143
30 1ZS6 ADP 11.2426
31 4I53 1C1 11.9863
32 4IP7 FLC 12.0192
33 1OS7 AKG 12.7208
34 6CI9 NAP 13.4615
35 3QDV NDG 14.6853
36 5U98 1KX 17.1717
37 5T2Z 017 18.1818
38 6C8X BVR 19.1919
39 1P6O HPY 31.677
APoc FAQ
Feedback