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Receptor
PDB id Resolution Class Description Source Keywords
4BCN 2.1 Å EC: 2.7.11.22 STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2-AMINO-4- HETEROARYL-PYRIMIDINE INHIBITOR HOMO SAPIENS TRANSFERASE-CELL CYCLE COMPLEX CDK-CYCLIN COMPLEX CYCLIN-INHIBITOR STRUCTURE-BASED DRUG DESIGN
Ref.: COMPARATIVE STRUCTURAL AND FUNCTIONAL STUDIES OF 4-(THIAZOL- 5-YL)-2-(PHENYLAMINO)PYRIMIDINE-5-CARBO CDK9 INHIBITORS SUGGEST THE BASIS FOR ISOTYPE SELEC J.MED.CHEM. V. 56 660 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
T9N C:1296;
A:1299;
Valid;
Valid;
none;
none;
Ki = 0.012 uM
338.387 C16 H14 N6 O S Cc1c(...
SO4 D:1432;
B:1433;
Invalid;
Invalid;
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
4BCN 2.1 Å EC: 2.7.11.22 STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2-AMINO-4- HETEROARYL-PYRIMIDINE INHIBITOR HOMO SAPIENS TRANSFERASE-CELL CYCLE COMPLEX CDK-CYCLIN COMPLEX CYCLIN-INHIBITOR STRUCTURE-BASED DRUG DESIGN
Ref.: COMPARATIVE STRUCTURAL AND FUNCTIONAL STUDIES OF 4-(THIAZOL- 5-YL)-2-(PHENYLAMINO)PYRIMIDINE-5-CARBO CDK9 INHIBITORS SUGGEST THE BASIS FOR ISOTYPE SELEC J.MED.CHEM. V. 56 660 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4BCN Ki = 0.012 uM T9N C16 H14 N6 O S Cc1c(sc(n1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4BCN Ki = 0.012 uM T9N C16 H14 N6 O S Cc1c(sc(n1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4BCN Ki = 0.012 uM T9N C16 H14 N6 O S Cc1c(sc(n1....
2 4BCM Ki = 0.123 uM T7Z C21 H23 N7 O3 S2 Cc1ccc(cc1....
3 6GUE Kd = 4 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
4 5LQF - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
5 4Y72 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
6 6GU2 Kd = 23 nM F9Z C21 H20 Cl N O5 CN1CC[C@@H....
7 5HQ0 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
8 4BCQ Ki = 0.147 uM TJF C21 H21 N7 O2 S Cc1c(sc(n1....
9 5LMK - 6ZK C25 H19 Br N6 O c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: T9N; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 T9N 1 1
2 T3E 0.691358 0.6
3 TJF 0.606383 0.614286
4 T3C 0.583333 0.61194
5 T6Q 0.56 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BCN; Ligand: T9N; Similar sites found with APoc: 429
This union binding pocket(no: 1) in the query (biounit: 4bcn.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZGP ADP 2.29008
2 5GZ9 ANP 2.33333
3 3AKK ADP 2.67176
4 5T63 ALA ALA ALA ALA 2.67176
5 3DNT ATP 3.05344
6 3PN1 IVH 3.05344
7 3TPV ADE 3.05344
8 5IH1 GDP 3.05344
9 5IH1 6BQ 3.05344
10 5COU ATP 3.33333
11 5TT5 NAD 3.33333
12 5ZCT ANP 3.43511
13 2VPQ ANP 3.43511
14 4GYI ADP 3.43511
15 1ELI PYC 3.43511
16 3WO0 ALA 3.66667
17 3WO0 ADP 3.66667
18 2YRX AMP 3.66667
19 6C6O ENG 3.66667
20 3PDT ADP 3.81679
21 4CC6 L5Y 3.81679
22 3BP1 GUN 3.81679
23 4J7Q B7N 3.81679
24 1U3D FAD 3.81679
25 4C5N PXL 3.98551
26 4C5N ACP 3.98551
27 6FL8 TIY 4
28 6FL8 ADP 4
29 3UDZ ADP 4
30 5JBE MAL 4
31 4O4F IHP 4.03226
32 4O4F ATP 4.03226
33 2CFM AMP 4.19847
34 2YW2 ATP 4.19847
35 4U98 ACP 4.19847
36 2IF8 ADP 4.19847
37 3ORQ ADP 4.19847
38 4KYS VIB 4.19847
39 4PZ6 GMP 4.33333
40 4CFT M48 4.33333
41 2QX0 PH2 4.40252
42 5I35 ANP 4.58015
43 5IGI GMP 4.58015
44 5IGI ZIT 4.58015
45 6G34 5ID 4.66667
46 4OUC 5ID 4.66667
47 4OCJ NDG 4.66667
48 2R7K ACP 4.66667
49 2R7K AMZ 4.66667
50 5O96 SAM 4.89796
51 2ZYI STE 4.96183
52 2PYW ADP 5
53 4OCV ANP 5
54 2YFO GLA 5
55 2YFO GAL 5
56 4LI4 AMP 5.14706
57 3TM0 B31 5.34351
58 3TM0 ANP 5.34351
59 5MW8 ATP 5.34351
60 1IOW PHY 5.34351
61 1IOW ADP 5.34351
62 2V58 LZJ 5.34351
63 3HAV ATP 5.35117
64 4LH7 1X8 5.66667
65 1GSA ADP 5.66667
66 1U6R IOM 5.66667
67 1VRP IOM 5.66667
68 5AE9 OKO 5.72519
69 5VZ0 ADP 5.72519
70 4MV1 ADP 5.72519
71 1CKN GTP 5.72519
72 1CKM GTP 5.72519
73 5XLS URA 5.72519
74 6EZ6 C5Z 5.72519
75 2UV4 AMP 5.92105
76 3TII ANP 6
77 6C1S EFV 6.10687
78 1GJW GLC 6.10687
79 4OHU NAD 6.22837
80 4OHU 2TK 6.22837
81 1E4E ADP 6.33333
82 1PK8 ATP 6.33333
83 1N62 MCN 6.33333
84 3X01 AMP 6.48855
85 5C1P ADP 6.48855
86 5C1P DAL DAL 6.48855
87 2Q4W FAD 6.48855
88 2OVD DAO 6.59341
89 4B1L FRU 6.66667
90 3ETH ATP 6.66667
91 2IW3 ADP 6.66667
92 5TDF ADP 6.66667
93 4NFE BEN 6.75105
94 3VPD ANP 6.76157
95 1S68 AMP 6.82731
96 4NZN ANP 6.87023
97 4NZN 2OU 6.87023
98 1M0W ANP 6.87023
99 5FI4 5XV 6.87023
100 1EHI ADP 6.87023
101 4AZW ATP 7
102 3DLG GWE 7
103 3T1A 5MA 7
104 5OYA CAP 7.19424
105 5N9Z CAP 7.19424
106 2V7B BEZ 7.25191
107 5VLQ ANP 7.33333
108 3PAK MAN 7.43243
109 5OES ADP 7.63359
110 1IA9 ANP 7.63359
111 1I7L ATP 7.63359
112 3TY5 ATP 7.63359
113 2QF7 AGS 7.63359
114 3TY5 ADP 7.63359
115 2HGS ADP 7.66667
116 2BKK ADP 7.69231
117 4LRJ ANP 7.69231
118 4XZ3 ACP 7.82609
119 1F0X FAD 8
120 5IM3 DTP 8.01527
121 4O1P ANP 8.33333
122 3W0O HY0 8.33333
123 3W0O ADP 8.33333
124 5EQY 5RA 8.39695
125 2Q7D ANP 8.66667
126 4GLW 0XT 8.66667
127 4PU5 ANP 8.66667
128 1P6O HPY 8.69565
129 1TZD ADP 8.72727
130 3I0O ADP 8.77863
131 5DXT 5H5 8.77863
132 1AUX AGS 9
133 1Z2P ACP 9
134 1Z2P I3S 9
135 2VQD AP2 9
136 3AIA SAM 9.00474
137 3KAL ADP 9.16031
138 3T4L ZEA 9.16031
139 1GK8 CAP 9.16031
140 1IR2 CAP 9.16031
141 1UZH CAP 9.16031
142 4Q5H ANP 9.21053
143 5YK1 ANP 9.33333
144 1EWF PC1 9.33333
145 1W2D ADP 9.43396
146 1W2D 4IP 9.43396
147 5DMZ ADP 9.54198
148 4ZS4 ATP 9.54198
149 3WVR AMP 9.54198
150 2AQX ATP 9.54198
151 2TPI ILE VAL 9.60699
152 3LXI CAM 9.92366
153 3VPB ADP 9.92908
154 3VPC ADP 9.92908
155 4BHL ARG 10
156 3V4S ATP 10.3053
157 3V4S ADP 10.3053
158 1ZTH ADP 10.4651
159 1ZP9 ATP 10.4651
160 2WBV SIA 10.582
161 4CQB MLI 10.687
162 3RE4 TO1 10.8527
163 1TQP ATP 10.9929
164 3TDV GDP 11
165 4RDL FUC GAL NDG FUC 11.0687
166 5TWJ SAM 11.1111
167 2QK4 ATP 11.3333
168 5DZT AMP 11.4504
169 3VOT ADP 11.4504
170 4YZ5 SLT 11.4504
171 1T36 ADP 11.6667
172 4XYM A12 11.7391
173 6CGD GNP 12
174 6CGD AKN 12
175 1IHU AF3 12
176 1IHU ADP 12
177 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 12.6582
178 6AC9 ANP 12.6667
179 5CKW ANP 12.6667
180 3K5I AIR 13.1514
181 3K5I ADP 13.1514
182 3SJK LYS PRO VAL LEU ARG THR ALA 13.1579
183 2IO8 ADP 13.7405
184 1RBL CAP 13.7615
185 2CJF RP4 14.0127
186 4R78 AMP 14.6667
187 1T3Q FAD 15
188 5K2M ADP 15.0943
189 5GM1 SAH 16.4983
190 2GJ5 VD3 16.6667
191 4UWH JXM 16.7939
192 2PUL ACP 17
193 4WW7 AMP 17.1123
194 1BWV CAP 17.3913
195 3MYZ TFX 18
196 4DFU QUE 18.0124
197 5C4L 4XR 18.3801
198 1NU4 MLA 18.5567
199 4OAV ACP 18.6667
200 5LXT ACP 19.5804
201 5M06 ADP 19.9275
202 4CYI ATP 20
203 6BFN DL1 22.6667
204 3LQV ADE 23.0769
205 3Q60 ATP 24
206 4BTK DTQ 24.3333
207 4WOV 3SM 24.3333
208 5VC5 96M 24.9135
209 4NFN 2KC 25.3333
210 5OKT 9XK 25.3333
211 5W4W 9WG 25.3333
212 4KBA 1QM 25.3333
213 1FFU CDP 25.4355
214 5KO1 6UY 25.4417
215 6GZD LCI 25.6667
216 3VHE 42Q 26
217 5C03 AGS 26
218 4XH0 ADP 28.6667
219 2CSN CKI 29.2929
220 4IX4 ADP 29.6667
221 5QIN J2V 29.6667
222 6GIN IR2 30.3333
223 4Y0X ADP 30.3333
224 3H9R TAK 30.3333
225 4IDT T28 31
226 3KRL KRL 31
227 4EUU BX7 31
228 4FL3 ANP 31.3333
229 3PP0 03Q 31.6667
230 3KMW ATP 31.7343
231 6ES0 BW8 32
232 5T8O 76Z 32.3333
233 5HCY 60D 32.3333
234 4P5Z Q7M 32.3333
235 2OO8 RAJ 32.3333
236 4E93 GUI 32.6667
237 4UAL 3FV 32.6667
238 4YMJ 4EJ 32.6667
239 4Y93 746 32.6667
240 5CEO 50D 32.6667
241 6BXI ANP 32.6667
242 5JFS 6K0 32.6667
243 1U59 STU 32.7526
244 3UIM ANP 33
245 4CLI 5P8 33
246 2R5T ANP 33
247 3DLS ADP 33.3333
248 5EOB 5QQ 33.3333
249 4Y8D 49J 33.3333
250 3NW7 LGV 33.3333
251 3C1X CKK 33.3333
252 1VJY 460 33.3333
253 1K3A ACP 33.4448
254 3LXK MI1 33.6667
255 5TA6 79D 33.6667
256 1JPA ANP 33.6667
257 4U44 3D9 33.6667
258 4FF8 14S 33.6667
259 3FC2 IBI 33.6667
260 4AT3 LTI 33.7793
261 4YZN 4K5 33.7979
262 5NKB 8ZT 34
263 2F2U M77 34
264 2XVD AS6 34
265 2X2M X2M 34
266 4I94 ANP 34
267 5UIU 8CG 34
268 2QLU ADE 34
269 5WO4 B7V 34.3333
270 4OH4 ANP 34.3333
271 5LPZ ADP 34.3333
272 5Y80 IRE 34.3333
273 5WNL STU 34.3333
274 5HES 032 34.3333
275 6C0T EE4 34.3333
276 4GJ3 0XP 34.3333
277 6F3G CJN 34.5763
278 3TKI S25 34.6667
279 3LXN MI1 34.6667
280 5AX9 4KT 34.6667
281 4X7Q 3YR 34.6667
282 1U5R ATP 34.6667
283 2HY0 306 34.6667
284 2Y6O 1N1 34.7079
285 5LPB ADP 34.7973
286 5U6C 7YS 35
287 5MJA 7O3 35
288 3SRV S19 35.0181
289 3V8S 0HD 35.3333
290 4G17 0VN 35.3333
291 5JGA 6KC 35.3333
292 5TO8 7FM 35.461
293 4F4P 0SB 35.5311
294 1IR3 ANP 35.6667
295 3BU5 ATP 35.6667
296 3EKK GS2 35.6667
297 4E1Z 0MX 35.7388
298 1ZY5 ANP 36
299 6C7Y ADP 36.014
300 3PLS ANP 36.2416
301 5HVJ ANP 36.3333
302 3SLS ANP 36.3333
303 4EWH T77 36.3636
304 4N70 2HX 36.6667
305 3CY2 MB9 36.6667
306 4QMN DB8 36.6667
307 5USZ SKE 36.6782
308 1BYG STU 36.6906
309 2PVF ACP 37
310 2QCS ANP 37
311 4U0I 0LI 37
312 2H8H H8H 37
313 5LI1 ANP 37
314 3IDB ANP 37
315 3RI1 3RH 37
316 1Y57 MPZ 37
317 3FHI ANP 37
318 2PZI AXX 37
319 2WQN ADP 37
320 1RE8 BD2 37
321 2GU8 796 37
322 4RFM 3P6 37.218
323 5FBN 5WF 37.2694
324 4K33 ACP 37.3333
325 4WB7 ATP 37.3333
326 4A4X JUP 37.6344
327 3ORK AGS 37.6667
328 4WB6 ATP 37.6667
329 1OPK P16 38
330 5MY8 RXZ 38.3333
331 2A19 ANP 38.3803
332 6CQF F97 38.3838
333 3GQI ACP 38.6667
334 6GQM F8H 38.6667
335 5UR1 YY9 38.6667
336 3G5D 1N1 38.8112
337 4NW6 2NS 39
338 5JKG 6LF 39
339 3M2W L8I 39.1304
340 2Z7R STU 39.3333
341 3FHR P4O 39.3333
342 4Y85 499 39.3333
343 3GNI ATP 39.3333
344 4G31 0WH 39.4649
345 3E8N VRA 39.6667
346 3E8N ATP 39.6667
347 4OTH DRN 39.6667
348 5H2U 1N1 39.7004
349 4AG8 AXI 40
350 4ASE AV9 40
351 6CZ3 FLJ 40.1515
352 4I6H 1C8 40.3333
353 4WNP 3RJ 40.4181
354 4XV1 904 40.7534
355 3BZ3 YAM 40.942
356 5VCV 1N1 41
357 4M69 ANP 41.3333
358 4UXL 5P8 41.6667
359 4PNI KQQ 41.6667
360 4L9I 8PR 41.6667
361 3VRY B43 42
362 4BHN BH9 42
363 4TWP AXI 42.0664
364 5N87 N66 42.3333
365 3HMO STU 42.6667
366 4FG8 ATP 42.6667
367 6E2O S0L 42.7119
368 4CQE CQE 42.8058
369 3KN5 ANP 43
370 3ALN ANP 43
371 5IH9 6BF 43.3333
372 4CSV STI 43.6364
373 3RWP ABQ 43.6667
374 5LVP ATP 43.6667
375 6GWR FEW 43.6667
376 4YZC STU 43.6667
377 5JZJ AN2 43.771
378 4JR7 GNP 44.3333
379 2V7O DRN 44.3333
380 2OFV 242 44.4043
381 3MVH WFE 44.6667
382 2VZ6 FEF 44.6667
383 5UPK ANP 44.6667
384 4DC2 ADE 44.6667
385 5LI9 ACP 44.6667
386 2VN9 GVD 45
387 4BFM ANP 45
388 2WEL K88 45
389 5DBX ANP 45
390 5UKL SIX 45
391 2F57 23D 45.3333
392 4WNK 453 45.3333
393 3PVW QRX 45.3333
394 5XVG 8FX 45.7338
395 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 46
396 2JDR L20 46
397 2XK9 XK9 46
398 3DAK ANP 46.2069
399 1XJD STU 46.3333
400 5DRB 5FJ 46.3918
401 2HK5 1BM 46.6667
402 3GGF GVD 46.6667
403 3AQV TAK 46.7391
404 4KS7 X4Z 46.9178
405 4F9C 0SX 47
406 2J7T 274 47
407 5EH0 5NW 47.2868
408 1PHK ATP 47.3154
409 6FYV 3NG 47.3333
410 2ZV2 609 47.651
411 1Q8Y ADP 47.6667
412 1Q8Y ADE 47.6667
413 4L3L 5FI 47.6667
414 3TXO 07U 48
415 2YAB AMP 48
416 3C0G 3AM 48.3333
417 3SXS PP2 48.5075
418 6CMJ F6J 48.6667
419 5X8I SQZ 49
420 4USF 6UI 49
421 6G33 5ID 49
422 3IGO ANP 49
423 4ONA UW1 49
424 2YAK OSV 49.1228
425 5DEY 59T 49.1582
426 2WU6 DKI 49.3333
427 4IJP 1EH 49.3333
428 6FYL 3NG 49.3333
429 4C2V YJA 49.8246
430 5DH3 5BS 50
431 3HZT J60 50
Pocket No.: 2; Query (leader) PDB : 4BCN; Ligand: T9N; Similar sites found with APoc: 52
This union binding pocket(no: 2) in the query (biounit: 4bcn.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3BF1 PAU 2.81124
2 5A3Y VAL LYS 3
3 5WS9 OXL 3.05344
4 5CGE 51F 3.05344
5 4V36 LYN 3.43511
6 1ZX5 LFR 3.81679
7 2G50 PYR 4
8 5JIL 6KL 4
9 1I7E IBS 4.15094
10 1NBU PH2 4.20168
11 4CS9 AMP 4.2328
12 6EAC ANP 4.58015
13 5FS0 5JC 4.73934
14 2WTX VDO 4.96183
15 2WTX UDP 4.96183
16 2IHK CSF 4.96183
17 2BES RES 5.23256
18 4OIT MAN 5.30973
19 2Z49 AMG 5.33333
20 2Z48 NGA 5.33333
21 2Z48 A2G 5.33333
22 6BMN PAP 5.42373
23 4MPO AMP 5.88235
24 4OUJ LBT 6.10687
25 3S6X SIA GAL BGC 6.10687
26 2UYN 2KT 6.20155
27 4EN4 GT0 6.33333
28 4EN4 GT1 6.33333
29 4EN4 ATP 6.33333
30 5WBF LAC 6.66667
31 2GAG FAD 7
32 2GAG FOA 7
33 5TT6 ATP 7.33333
34 2TOH HBI 7.33333
35 3HQP OXL 7.66667
36 1GPM AMP 8.01527
37 4LA7 A1O 8.80829
38 2XRH NIO 9
39 2V68 CAP 9.16031
40 2V67 CAP 9.16031
41 1UZD CAP 9.16031
42 3M3E GAL A2G NPO 9.31677
43 2XN2 GLA 9.33333
44 1VKF CIT 9.57447
45 5YJ1 6EL 9.90991
46 4AF5 CIT 10.5263
47 1RV1 IMZ 16.4706
48 1WZ1 DNS 17.0732
49 5C4L SIS 18.3801
50 1IR1 CAP 20.3252
51 1M26 GAL A2G 24.0602
52 1FFU FAD 25.4355
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