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Receptor
PDB id Resolution Class Description Source Keywords
3E5A 2.3 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA A IN COMPLEX WITH VX-680 AND TPX HOMO SAPIENS AURORA A SERINE/THREONINE-PROTEIN KINASE COFACTOR TPX2 VINHIBITOR PHOSPHORYLATION ATP-BINDING CELL CYCLE NUCLEOBINDING PHOSPHOPROTEIN TRANSFERASE NUCLEUS
Ref.: MODULATION OF KINASE-INHIBITOR INTERACTIONS BY AUXI PROTEIN BINDING: CRYSTALLOGRAPHY STUDIES ON AURORA INTERACTIONS WITH VX-680 AND WITH TPX2. PROTEIN SCI. V. 17 1791 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:600;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
VX6 A:500;
Valid;
none;
Ki = 5.9 nM
464.586 C23 H28 N8 O S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E5A 2.3 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA A IN COMPLEX WITH VX-680 AND TPX HOMO SAPIENS AURORA A SERINE/THREONINE-PROTEIN KINASE COFACTOR TPX2 VINHIBITOR PHOSPHORYLATION ATP-BINDING CELL CYCLE NUCLEOBINDING PHOSPHOPROTEIN TRANSFERASE NUCLEUS
Ref.: MODULATION OF KINASE-INHIBITOR INTERACTIONS BY AUXI PROTEIN BINDING: CRYSTALLOGRAPHY STUDIES ON AURORA INTERACTIONS WITH VX-680 AND WITH TPX2. PROTEIN SCI. V. 17 1791 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 3E5A Ki = 5.9 nM VX6 C23 H28 N8 O S Cc1cc([nH]....
2 1OL5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3HA6 ic50 = 2.1 uM 2JZ C28 H26 F N7 O2 COc1ccc(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 3E5A Ki = 5.9 nM VX6 C23 H28 N8 O S Cc1cc([nH]....
2 1OL5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3HA6 ic50 = 2.1 uM 2JZ C28 H26 F N7 O2 COc1ccc(cc....
4 5LXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 3E5A Ki = 5.9 nM VX6 C23 H28 N8 O S Cc1cc([nH]....
2 1OL5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3HA6 ic50 = 2.1 uM 2JZ C28 H26 F N7 O2 COc1ccc(cc....
4 5LXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VX6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VX6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E5A; Ligand: VX6; Similar sites found with APoc: 380
This union binding pocket(no: 1) in the query (biounit: 3e5a.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2GCG DGY 0.746269
2 6A46 DCM 1.17188
3 1P19 IMP 1.35747
4 6F5W KG1 1.86567
5 2YW2 ATP 1.86567
6 1M3U KPL 1.89394
7 4FE2 ADP 1.96078
8 3VPB ADP 2.23881
9 4IP7 FLC 2.23881
10 1CKM GTP 2.23881
11 3VPC ADP 2.23881
12 5CGE 51F 2.23881
13 1ZTH ADP 2.32558
14 1ZP9 ATP 2.32558
15 1LVG ADP 2.52525
16 5C1P ADP 2.61194
17 2FB3 MET 2.61194
18 4N14 WR7 2.61194
19 5MB4 NAG 2.61194
20 3MA0 XYP 2.61194
21 1O68 KIV 2.61194
22 5WKR NAR 2.69058
23 3AB4 THR 2.80899
24 3B6O TMP 2.83401
25 2GQR ADP 2.95359
26 2CFM AMP 2.98507
27 2YRX AMP 2.98507
28 1OS7 AKG 2.98507
29 3K5I ADP 2.98507
30 2VQD AP2 2.98507
31 3K5I AIR 2.98507
32 2R7K AMZ 2.98507
33 2R7K ACP 2.98507
34 4O08 PO6 2.98507
35 3NY4 SMX 3.01887
36 5OES ADP 3.35821
37 4WOE 3S5 3.35821
38 4U98 ACP 3.35821
39 5LUN OGA 3.35821
40 2G50 PYR 3.35821
41 1U1J MET 3.35821
42 2XOC ADP 3.44828
43 1S68 AMP 3.61446
44 5ZCT ANP 3.73134
45 5IM3 DTP 3.73134
46 2VPQ ANP 3.73134
47 1EHI ADP 3.73134
48 5XLS URA 3.73134
49 4OCV ANP 3.73134
50 1CBK ROI 3.75
51 3PAK MAN 4.05405
52 3VOT ADP 4.10448
53 3PN1 IVH 4.10448
54 4ZS4 ATP 4.10448
55 3PDT ADP 4.10448
56 5K2M ADP 4.10448
57 1NBU PH2 4.20168
58 1KTG AMP 4.34783
59 1TZD ADP 4.47761
60 5MW8 ATP 4.47761
61 3ITJ CIT 4.47761
62 2VWT PYR 4.49438
63 1W2D ADP 4.5283
64 4RDL FUC GAL NDG FUC 4.54545
65 2BKK ADP 4.54545
66 3ORQ ADP 4.54545
67 3P7G MAN 4.54545
68 4B5W PYR 4.54545
69 1TD2 PXL 4.85075
70 2ZL7 FUC GAL NGA 4.85075
71 5NC1 NAG 4.85075
72 3ETH ATP 5.22388
73 2BIF SIN 5.22388
74 6E8I PTR 5.32544
75 1ION ADP 5.34979
76 4RYV ZEA 5.80645
77 2BVE PH5 5.88235
78 4LH7 1X8 5.97015
79 1UGY GLA GLC 6.01504
80 3RF4 FUN 6.03448
81 3R51 MMA 6.25
82 2GQS ADP 6.32911
83 3S6X SIA GAL BGC 6.34328
84 5A96 GTP 6.4257
85 1GSA ADP 6.71642
86 5AE9 OKO 6.81818
87 2PUL ACP 6.81818
88 6EZ6 C5Z 6.81818
89 3UG4 AHR 6.81818
90 2HGS ADP 6.81818
91 2EB5 OXL 6.81818
92 1I06 TZL 6.81818
93 1PK8 ATP 7.08955
94 1AUX AGS 7.08955
95 3DGY 2GP 7.2165
96 5UC4 83S 7.27273
97 3TII ANP 7.46269
98 3T1A 5MA 7.46269
99 1FUT 2GP 7.54717
100 4Z4P SAH 7.83133
101 3UDZ ADP 8.20895
102 6FL8 TIY 8.20895
103 6FL8 ADP 8.20895
104 3TDV GDP 8.20895
105 1RGE 2GP 8.33333
106 3BLI PYR 8.58209
107 1ONI BEZ 8.69565
108 5FS0 5JC 9.00474
109 1U6R IOM 9.09091
110 1TQP ATP 9.09091
111 1P6O HPY 9.09091
112 1U6R ADP 9.09091
113 4PZ6 GMP 9.09091
114 5Z21 OXM 9.09091
115 4PU5 ANP 9.09091
116 1YC4 43P 9.09091
117 5XL4 SIA 9.09091
118 5XLA SIA 9.09091
119 2W5P CL8 9.09091
120 2V58 LZJ 9.32836
121 1E4E ADP 9.32836
122 2PNZ 5GP 9.32836
123 6CZI 38E 9.82143
124 3KO0 TFP 9.90099
125 2QK4 ATP 10.0746
126 4Q5H ANP 10.2564
127 3HQ9 OXL 10.4478
128 3LXI CAM 10.4478
129 3VPD ANP 10.4478
130 6CGD GNP 10.8209
131 4R78 AMP 11.3636
132 4GLW 0XT 11.3636
133 1IZC PYR 11.3636
134 2XN2 GLA 11.3636
135 4YKI GLY 11.3636
136 1RDS GPC 11.3636
137 4JLS 3ZE 11.3636
138 6A5K SAM 11.3636
139 1ZGS XMM 11.3636
140 4WW7 AMP 11.8774
141 1OBD ATP 12.3134
142 4XZ3 ACP 13.0435
143 4XYM A12 13.0435
144 3HAV ATP 13.6364
145 2BMB PMM 13.6364
146 5OCQ CIT 13.6364
147 4DFU QUE 13.6364
148 5DZT AMP 13.6364
149 4LO2 GAL BGC 13.6364
150 5VLQ ANP 13.6364
151 1SQL GUN 13.6364
152 2RDG NDG FUC SIA GAL 13.6364
153 5TDF ADP 14.1791
154 3N2O AG2 15.6716
155 4CYI ATP 15.9091
156 4B1L FRU 15.9091
157 2Z48 NGA 15.9091
158 1I7L ATP 15.9091
159 4M26 AKG 15.9091
160 3BY9 SIN 15.9091
161 3DNT ATP 15.9091
162 3G5K BB2 15.9091
163 5DXT 5H5 15.9091
164 5YK1 ANP 16.791
165 1IA9 ANP 17.1642
166 4GYI ADP 17.5373
167 2UV4 AMP 17.7632
168 6C1S EFV 18.1818
169 5COU ATP 18.1818
170 3NJQ NJQ 18.1818
171 4LI4 AMP 18.1818
172 5KBE IPH 18.1818
173 5YBL AKG 18.1818
174 4YNM SAM 18.1818
175 1MO9 FAD 18.1818
176 3WO0 ALA 18.1818
177 3WO0 ADP 18.1818
178 3KL3 GCU 18.1818
179 4OFG PCG 18.1818
180 4AZW ATP 18.2836
181 5GZ9 ANP 19.403
182 4OAV ACP 19.403
183 2IF8 ADP 20.4545
184 5EQY 5RA 20.4545
185 3WVR AMP 20.4545
186 2QX0 PH2 20.4545
187 1FLJ GSH 20.4545
188 3K0T BGC 20.4545
189 3V4S ATP 20.4545
190 3V4S ADP 20.4545
191 4CS9 AMP 20.4545
192 5TT6 ATP 20.4545
193 3C8F MT2 20.4545
194 4CSD MFU 20.4545
195 5CKW ANP 20.5224
196 3VSV XYS 21.6418
197 3I0O ADP 22.7273
198 3X01 AMP 22.7273
199 3WIR BGC 22.7273
200 2ET1 GLV 22.7273
201 4ZGP ADP 22.7273
202 2Z4T LBT 22.7273
203 6F7X MFU 22.7273
204 5LXT GDP 23.0769
205 3W0O ADP 25
206 3W0O HY0 25
207 4D1J DGJ 25
208 2HOX P1T 25
209 3LQV ADE 25.641
210 3VHE 42Q 26.1194
211 4UWH JXM 27.2727
212 5I35 ANP 27.2727
213 2PYW ADP 27.2727
214 4KCT PYR 27.2727
215 5TZO 7V7 27.2727
216 3G5N PB2 27.2727
217 3HQP OXL 27.2727
218 4WOV 3SM 27.6119
219 5C03 AGS 27.6119
220 4O1P ANP 29.5455
221 4YZ5 SLT 29.5455
222 4KTP BGC 29.5455
223 1T36 ADP 29.5455
224 5VZ0 ADP 29.5455
225 4OCJ NDG 31.8182
226 5JAX 6J7 31.8182
227 4KU7 PCG 31.8182
228 4E1Z 0MX 33.5821
229 4XH0 ADP 33.9552
230 4GJ3 0XP 33.9552
231 3LXN MI1 33.9552
232 2YFO GLA 34.0909
233 2YFO GAL 34.0909
234 5AEW BNL 34.0909
235 3GNI ATP 34.7015
236 5LPZ ADP 34.7015
237 3KMW ATP 34.7015
238 5Y86 HRM 35.0746
239 5NKB 8ZT 35.4478
240 5LPB ADP 35.4478
241 5WO4 B7V 35.8209
242 2XVD AS6 35.8209
243 6C7Y ADP 35.8209
244 4IDT T28 35.8209
245 2IO8 ADP 36.3636
246 2Y6O 1N1 36.9403
247 5T8O 76Z 36.9403
248 3UIM ANP 36.9403
249 5ZTN CUR 36.9403
250 2QLU ADE 37.6866
251 4P5Z Q7M 38.0597
252 5QIN J2V 38.4328
253 1VJY 460 38.4328
254 1JPA ANP 38.6364
255 4BTK DTQ 38.6364
256 3E8N ATP 38.806
257 3E8N VRA 38.806
258 4FL3 ANP 38.806
259 2H8H H8H 38.806
260 2CSN CKI 38.806
261 4CRL C1I 38.806
262 5OKT 9XK 38.806
263 4KBA 1QM 38.806
264 4EWH T77 39.1791
265 5KO1 6UY 39.1791
266 3SRV S19 39.3502
267 4AT3 LTI 39.5522
268 5USZ SKE 39.9254
269 4F4P 0SB 39.9267
270 4RFM 3P6 40.6015
271 1Y57 MPZ 40.6716
272 5MY8 RXZ 40.6716
273 3PP0 03Q 40.6716
274 3C1X CKK 40.6716
275 5MJA 7O3 40.9091
276 1PHK ATP 40.9091
277 4CLI 5P8 41.0448
278 5EOB 5QQ 41.0448
279 4UXL 5P8 41.0448
280 3GC8 B45 41.4179
281 6GWR FEW 41.4179
282 4IX4 ADP 41.4179
283 3G5D 1N1 41.4179
284 5H2U 1N1 41.573
285 5EKO N17 41.791
286 6CZ3 FLJ 42.0455
287 6A1G 9OL 42.1642
288 3H9R TAK 42.1642
289 2OFV 242 42.1642
290 1IR3 ANP 42.5373
291 3PLS ANP 42.5373
292 5U6C 7YS 42.5373
293 1K3A ACP 42.5373
294 6GQM F8H 42.5373
295 6GIN IR2 42.9104
296 3NW7 LGV 42.9104
297 3BU5 ATP 42.9104
298 5TO8 7FM 42.9104
299 1M0W ANP 43.1818
300 3EKK GS2 43.2836
301 4U0I 0LI 43.2836
302 4LOO SB4 43.2836
303 5CEO 50D 43.6567
304 1OUK 084 43.6567
305 6ES0 BW8 43.6567
306 5VC5 96M 44.0299
307 4WNK 453 44.0299
308 4YZC STU 44.0299
309 4FF8 14S 44.0299
310 4TWP AXI 44.403
311 5WNL STU 44.403
312 1OPK P16 44.403
313 1CM8 ANP 44.403
314 3BZ3 YAM 44.403
315 3SXS PP2 44.7761
316 1U59 STU 44.7761
317 3LXK MI1 44.7761
318 4E93 GUI 44.7761
319 5HCY 60D 45.1493
320 3KRL KRL 45.1493
321 2HK5 1BM 45.1493
322 3VRY B43 45.1493
323 4CSV STI 45.1493
324 1BYG STU 45.5224
325 4PNI KQQ 45.5224
326 5JFS 6K0 45.5224
327 4YMJ 4EJ 45.5224
328 5DBX ANP 45.5224
329 4H3P ANP 45.8955
330 5N87 N66 45.8955
331 5HES 032 45.8955
332 4H3Q ANP 45.8955
333 4Y85 499 45.8955
334 4L9I 8PR 45.8955
335 5BVE 4VG 45.8955
336 6FYV 3NG 46.2687
337 3PVW QRX 46.2687
338 5UKL SIX 46.2687
339 2A19 ANP 46.6418
340 3HMO STU 46.6418
341 4Y93 746 47.3881
342 4AG8 AXI 47.3881
343 2JLD AG1 47.3881
344 4ASE AV9 47.3881
345 4NM5 ADP 47.3881
346 3GQI ACP 47.3881
347 2B9F ADP 47.3881
348 5UR1 YY9 47.3881
349 5EH0 5NW 47.6744
350 1O9U ADZ 47.7612
351 3F7Z 34O 47.7612
352 5JKG 6LF 47.7612
353 6FYL 3NG 47.7612
354 5X8I SQZ 47.7612
355 2WU6 DKI 47.7612
356 4QTB 38Z 47.7612
357 2B9H ADP 47.7612
358 5FBN 5WF 47.7612
359 3ZRM ZRM 47.7612
360 2B9J ADP 47.7612
361 2B9I ADP 47.7612
362 6G33 5ID 47.7612
363 5JGA 6KC 48.1343
364 2X2M X2M 48.1343
365 3RI1 3RH 48.5075
366 4OTH DRN 48.5075
367 1U5R ATP 48.5075
368 5AWM ANP 48.5075
369 2F57 23D 48.8806
370 2PVF ACP 48.8806
371 4DC2 ADE 48.8806
372 4BHN BH9 49.2537
373 4UX9 ANP 49.2537
374 3SLS ANP 49.2537
375 3ALN ANP 49.2537
376 5LI1 ANP 49.2537
377 4IZY 1J2 49.2537
378 5LI9 ACP 49.2537
379 4K33 ACP 49.6269
380 6E2O S0L 49.6269
381 3TXO 07U 50
382 4WHZ 3NL 50
383 3TTI KBI 50
384 3PTG 932 50
385 3E7O 35F 50
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