Receptor
PDB id Resolution Class Description Source Keywords
5EYK 1.93 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA B IN COMPLEX WITH BI 847325 XENOPUS LAEVIS KINASE INHIBITOR TRANSFERASE
Ref.: PHARMACOLOGICAL PROFILE OF BI 847325, AN ORALLY BIOAVAILABLE, ATP-COMPETITIVE INHIBITOR OF MEK AND KINASES. MOL.CANCER THER. V. 15 2388 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5U5 B:401;
A:401;
Valid;
Valid;
none;
none;
ic50 = 3 nM
464.558 C29 H28 N4 O2 CCNC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EYK 1.93 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA B IN COMPLEX WITH BI 847325 XENOPUS LAEVIS KINASE INHIBITOR TRANSFERASE
Ref.: PHARMACOLOGICAL PROFILE OF BI 847325, AN ORALLY BIOAVAILABLE, ATP-COMPETITIVE INHIBITOR OF MEK AND KINASES. MOL.CANCER THER. V. 15 2388 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 5EYK ic50 = 3 nM 5U5 C29 H28 N4 O2 CCNC(=O)C#....
2 5K3Y - 6Q4 C28 H38 F3 N7 O2 CC(C)NC(=O....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 5EYK ic50 = 3 nM 5U5 C29 H28 N4 O2 CCNC(=O)C#....
2 5K3Y - 6Q4 C28 H38 F3 N7 O2 CC(C)NC(=O....
3 2VGP ic50 = 577 nM AD6 C11 H10 Br N3 O S CNC(=O)c1c....
4 2VGO ic50 = 500 nM AD5 C21 H27 N7 O c1cc(ccc1N....
5 2VRX - 447 C29 H31 N5 O4 COc1cc2c(c....
6 3ZTX - ZTX C24 H26 N6 O2 CN1c2ccccc....
7 2BFY - H1N C29 H32 N4 O3 S CCS(=O)(=O....
8 4C2V ic50 = 1 nM YJA C26 H30 F N7 O3 CCN(CCCOc1....
9 4C2W - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 5EYK ic50 = 3 nM 5U5 C29 H28 N4 O2 CCNC(=O)C#....
2 5K3Y - 6Q4 C28 H38 F3 N7 O2 CC(C)NC(=O....
3 2VGP ic50 = 577 nM AD6 C11 H10 Br N3 O S CNC(=O)c1c....
4 2VGO ic50 = 500 nM AD5 C21 H27 N7 O c1cc(ccc1N....
5 2VRX - 447 C29 H31 N5 O4 COc1cc2c(c....
6 3ZTX - ZTX C24 H26 N6 O2 CN1c2ccccc....
7 2BFY - H1N C29 H32 N4 O3 S CCS(=O)(=O....
8 4C2V ic50 = 1 nM YJA C26 H30 F N7 O3 CCN(CCCOc1....
9 4C2W - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5U5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5U5 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EYK; Ligand: 5U5; Similar sites found: 264
This union binding pocket(no: 1) in the query (biounit: 5eyk.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL 0.0009148 0.48539 None
2 2PUL ACP 0.0001222 0.4204 1.81159
3 4IJ6 SEP 0.03549 0.40466 1.89573
4 2W5P CL8 0.03068 0.41006 2.01342
5 1JL0 PUT 0.028 0.40451 2.17391
6 3A76 SPD 0.02185 0.41482 2.27273
7 4B1L FRU 0.01581 0.40099 2.42424
8 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.02621 0.40212 2.85714
9 5I35 ANP 0.00009771 0.5051 3.26087
10 4RDL FUC GAL NDG FUC 0.001902 0.47122 3.26087
11 3B6O TMP 0.04026 0.40013 3.38983
12 3EW2 BTN 0.01584 0.41314 3.7037
13 5KTI TRE 6X6 0.02663 0.41091 4.02685
14 2ZHL NAG GAL GAL NAG 0.009322 0.42054 4.05405
15 5K8S CMP 0.00543 0.42017 4.05405
16 3DGY 2GP 0.01482 0.42597 4.12371
17 4GYI ADP 0.0017 0.45658 4.34783
18 4AVB CMP 0.003079 0.44401 4.34783
19 2QX0 PH2 0.006073 0.44629 4.40252
20 4LH7 1X8 0.01441 0.41196 5.08475
21 1OJ4 CDM 0.01309 0.40606 5.08475
22 1SQL GUN 0.03949 0.40166 5.08475
23 3AB4 THR 0.02015 0.40788 5.61798
24 2DTJ THR 0.02616 0.40216 5.61798
25 1CBK ROI 0.02632 0.41154 5.625
26 4DFU QUE 0.01033 0.43143 5.7971
27 5C4L 4XR 0.003837 0.40581 5.7971
28 5C4L SIS 0.005157 0.40071 5.7971
29 1M6P M6P 0.03684 0.40219 5.92105
30 3KCC CMP 0.01063 0.40356 6.15385
31 2YRX AMP 0.001067 0.48531 6.20843
32 2CDO GAL AAL GAL AAL GAL AAL 0.00004819 0.57861 6.25
33 4OAV ACP 0.000002293 0.58089 6.77966
34 3WVR AMP 0.001579 0.45338 6.77966
35 5F2T PLM 0.009318 0.41296 6.77966
36 1I7L ATP 0.001414 0.40988 6.77966
37 3HAV ATP 0.002033 0.47122 7.6087
38 4INW 1EY 0.008607 0.41103 7.85714
39 4ZS4 ATP 0.000009297 0.53997 8.47458
40 1ZP9 ATP 0.0004512 0.47927 8.47458
41 2D24 XYS XYS 0.01243 0.43239 8.47458
42 1ZTH ADP 0.0001091 0.40968 8.47458
43 3KDM TES 0.03522 0.40513 8.47458
44 1VJE MSE 0.03583 0.40497 8.47458
45 4LO2 GAL BGC 0.01324 0.42502 8.84354
46 2GQS ADP 0.008369 0.41514 8.86076
47 3DU4 KAP 0.03361 0.40431 9.05797
48 4OFG PCG 0.001558 0.45842 9.72222
49 5KEW 6SB 0.0164 0.42353 9.72222
50 1J3R 6PG 0.002805 0.45073 10.1695
51 1CKM GTP 0.004839 0.44367 10.1695
52 3TII ANP 0.005797 0.43499 10.1695
53 4OCV ANP 0.004636 0.41968 10.1695
54 4BKS X6C 0.02972 0.40998 10.1695
55 2GC0 PAN 0.009974 0.40811 10.1695
56 3MMH SME 0.00965 0.42392 10.1796
57 3TDV GDP 0.0003278 0.47571 10.5072
58 5TDC NMM ILE PHE SER 0.04258 0.40159 10.5263
59 3SHR CMP 0.00216 0.4564 11.8644
60 2CFM AMP 0.004431 0.44082 11.8644
61 2PYW ADP 0.0001923 0.42747 11.8644
62 2VQD AP2 0.003713 0.42046 11.8644
63 5U75 SIA GAL NDG FUC 0.03341 0.40518 11.8644
64 2V58 LZJ 0.008888 0.40425 11.8644
65 4AZT LY2 0.007428 0.42961 13.0435
66 1IA9 ANP 0.0004762 0.46378 13.5593
67 1VRP IOM 0.005564 0.43902 13.5593
68 4GCZ FMN 0.0105 0.40381 13.5593
69 5GZ9 ANP 0.00000136 0.51328 15.2174
70 4U98 ACP 0.0008138 0.46228 15.2542
71 3VPC ADP 0.000978 0.44191 15.2542
72 3VPB ADP 0.0005181 0.4285 15.2542
73 2YY8 MTA 0.007621 0.42481 15.2542
74 4CS9 AMP 0.01198 0.41803 15.2542
75 4YDS ATP 0.02074 0.41545 15.2542
76 4MUV PCG 0.009644 0.41226 15.2542
77 3VSV XYS 0.03273 0.40225 15.2542
78 1PK8 ATP 0.0009753 0.43127 15.5797
79 4O1P ANP 0.000001474 0.48595 16.3043
80 1Y7P RIP 0.02654 0.40804 16.5919
81 4R78 AMP 0.0005911 0.49036 16.9492
82 4IMO PWZ 0.01482 0.42369 16.9492
83 3P7G MAN 0.01614 0.4221 16.9492
84 3ZJX BOG 0.02002 0.41838 16.9492
85 2OQ5 BEN 0.03334 0.40731 16.9492
86 2BKK ADP 0.01763 0.40698 16.9492
87 1LVG ADP 0.03239 0.40517 16.9492
88 3WGC PLG 0.01624 0.40167 16.9492
89 3VOT ADP 0.001583 0.46313 18.6441
90 1PCA VAL 0.01496 0.43199 18.6441
91 2IO8 ADP 0.004961 0.40555 18.6441
92 5E58 CPZ 0.04263 0.40366 18.6441
93 4CYI ATP 0.00008808 0.43834 20.2899
94 3I0O ADP 0.0007754 0.47858 20.339
95 5MW8 ATP 0.00002294 0.46998 20.339
96 4WW7 AMP 0.0007301 0.4134 20.339
97 5BRP PNG 0.02629 0.40964 20.339
98 5W3X ACO 0.03299 0.40561 20.339
99 5FI4 5XV 0.002265 0.40164 20.339
100 2CSN CKI 0.009272 0.41245 20.6522
101 4Q5H ANP 0.001267 0.44897 21.0526
102 4WOV 3SM 0.0000003481 0.63608 21.7391
103 5C03 AGS 0.0000378 0.51841 21.7391
104 1TV5 N8E 0.02478 0.40307 22.0339
105 3N8K D1X 0.02609 0.40222 22.0339
106 4KU7 PCG 0.001048 0.46681 22.8758
107 3LQV ADE 0.01288 0.41968 23.0769
108 3VHE 42Q 0.0000001428 0.55577 23.5507
109 5MY8 RXZ 0.000002195 0.51763 23.5507
110 3UDZ ADP 0.00003138 0.44602 23.7288
111 4IX4 ADP 0.0008678 0.40825 26.8116
112 1TQP ATP 0.001338 0.42903 27.1186
113 2JFQ DGL 0.01478 0.41464 27.1186
114 3KMW ATP 0.0004244 0.40387 28.7823
115 1TZD ADP 0.001299 0.4894 28.8136
116 3PDT ADP 0.000007574 0.44777 28.8136
117 4XH0 ADP 0.000001516 0.63755 29.7101
118 1BHX ASP PHE GLU GLU ILE 0.002005 0.45801 30
119 1W2D ADP 0.0006836 0.48131 30.5085
120 4ANW O92 0.0001189 0.44101 30.5085
121 4FE2 ADP 0.006273 0.42894 30.5085
122 5NCY 8TK 0.0008943 0.41738 30.5085
123 4P5Z Q7M 0.00000002101 0.53478 30.7971
124 3LXN MI1 0.00000009269 0.62149 31.1594
125 4GJ3 0XP 0.000000001769 0.61672 31.1594
126 3C1X CKK 0.00002859 0.50759 31.5217
127 4EWH T77 0.000000001055 0.65751 31.6364
128 5EOB 5QQ 0.000000002259 0.69107 31.8841
129 3PP0 03Q 0.0000001203 0.58319 32.6087
130 5NKB 8ZT 0.00000000369 0.53689 32.6087
131 2Y6O 1N1 0.000000008297 0.58444 32.971
132 1BYG STU 0.00000001135 0.69798 33.3333
133 5LPZ ADP 0.000001006 0.59008 33.3333
134 5HES 032 0.00000003457 0.56219 33.3333
135 3UIM ANP 0.000005725 0.55572 33.3333
136 5LPB ADP 0.000002277 0.45627 33.3333
137 4BTK DTQ 0.00001774 0.4511 33.3333
138 4BKJ STI 0.0001691 0.44717 33.3333
139 2XVD AS6 0.00000002033 0.59826 33.6957
140 5KO1 6UY 0.000002143 0.58225 33.6957
141 4FL3 ANP 0.00000001325 0.57928 33.6957
142 3GNI ATP 0.000001035 0.57573 33.6957
143 5LXC 7AA 0.00000003115 0.52278 33.6957
144 3X01 AMP 0.002547 0.46415 33.8983
145 2PZE ATP 0.03143 0.40568 33.8983
146 1U59 STU 0.000000008911 0.68351 34.058
147 2QLU ADE 0.0000004172 0.67286 34.058
148 1VJY 460 0.00000003792 0.60624 34.058
149 1OPK P16 0.000001291 0.51393 34.058
150 5MJA 7O3 0.0000002103 0.50563 34.058
151 4TWP AXI 0.00000005769 0.4828 34.3173
152 4E1Z 0MX 0.0000007044 0.57015 34.4203
153 4U0I 0LI 0.000002417 0.50352 34.7826
154 3KRR DQX 0.0000002014 0.61792 35.1449
155 3PLS ANP 0.0000005906 0.60828 35.1449
156 3LXK MI1 0.0000001236 0.57682 35.1449
157 5U6C 7YS 0.0000009162 0.57156 35.1449
158 4KBA 1QM 0.000001525 0.53426 35.1449
159 2H8H H8H 0.00000001365 0.67508 35.5072
160 3GC8 B45 0.000002962 0.54975 35.5072
161 3SRV S19 0.00000004504 0.53098 35.5072
162 4IDT T28 0.00000006578 0.52201 35.5072
163 3KRL KRL 0.000000009103 0.6573 35.8696
164 3G5D 1N1 0.00000002544 0.6478 35.8696
165 1U5R ATP 0.000001123 0.58792 35.8696
166 1JPA ANP 0.00002052 0.52715 35.8696
167 4F4P 0SB 0.00000008363 0.62964 35.8974
168 4XLI 1N1 0.00000000403 0.70902 36.194
169 5BYZ 4WE 0.00000003361 0.60608 36.2319
170 1Y57 MPZ 0.0000001696 0.59612 36.2319
171 5T8O 76Z 0.000001098 0.57461 36.2319
172 5HCY 60D 0.00000000531 0.66068 36.5942
173 2OFV 242 0.0000008926 0.49638 36.5942
174 3E8N VRA 0.0000004766 0.46114 36.5942
175 3E8N ATP 0.0000004766 0.46114 36.5942
176 5JGA 6KC 0.000000001063 0.61315 36.9565
177 3VRY B43 0.0000003144 0.57247 36.9565
178 4RFM 3P6 0.00000002476 0.48098 37.218
179 4AT3 LTI 0.0000002195 0.54956 37.3188
180 1OUK 084 0.00006002 0.53276 37.3188
181 4LOO SB4 0.000001058 0.49182 37.3188
182 1CM8 ANP 0.0001648 0.42027 37.3188
183 4CSV STI 0.000008735 0.52424 37.4545
184 2X2M X2M 0.000000000628 0.62462 37.6812
185 2HK5 1BM 0.0000000556 0.55294 37.7778
186 5TO8 7FM 0.0000007827 0.56475 38.0435
187 5EKO N17 0.0001767 0.43601 38.0435
188 5JKG 6LF 0.00000001292 0.63545 38.4058
189 5H2U 1N1 0.0000003006 0.61397 38.5768
190 5DA3 58V 0.0000001372 0.66556 38.8679
191 4YLL 4E3 0.0000003725 0.53664 39.1304
192 1PHK ATP 0.00000195 0.48953 39.1304
193 5USZ SKE 0.0000005702 0.55092 39.4928
194 4NST ADP 0.0000104 0.54392 39.4928
195 4CLI 5P8 0.00000001045 0.64852 39.8551
196 5EFQ ADP 0.000005364 0.47256 39.8551
197 4K33 ACP 0.0000003168 0.51379 40.2174
198 2OO8 RAJ 0.0001218 0.48065 40.2174
199 4Y85 499 0.0000365 0.4396 40.2174
200 2PVF ACP 0.0000001091 0.6424 40.5797
201 3RI1 3RH 0.00000001872 0.60196 40.5797
202 3GQI ACP 0.0000004185 0.60743 40.942
203 4Y93 746 0.0000001147 0.59018 40.942
204 4CRL C1I 0.00000408 0.48658 40.942
205 3BZ3 YAM 0.00000006714 0.4458 40.942
206 5FBN 5WF 0.000000004037 0.64954 40.9594
207 5UR1 YY9 0.000000000691 0.69536 41.3043
208 3BU5 ATP 0.00000003414 0.54018 41.3043
209 3EKK GS2 0.0000000001214 0.6096 41.6667
210 4ASE AV9 0.0000001049 0.5796 41.6667
211 4AG8 AXI 0.0000000228 0.54289 41.6667
212 4YZC STU 0.00000002641 0.62089 42.029
213 2WU6 DKI 0.000000393 0.53598 42.029
214 5CEO 50D 0.0000006401 0.50622 42.029
215 1K3A ACP 0.00000001428 0.70357 42.3913
216 5HX8 66P 0.0000001084 0.585 42.3913
217 3NW7 LGV 0.000000001431 0.68788 42.7536
218 2A19 ANP 0.000000221 0.65524 42.7536
219 5DBX ANP 0.000007853 0.4315 42.7536
220 4YMJ 4EJ 0.00000002732 0.73097 43.1159
221 5TA6 79D 0.0000001792 0.57053 43.4783
222 4WNK 453 0.000004448 0.52016 43.4783
223 3ALN ANP 0.000003837 0.48593 43.4783
224 3SXS PP2 0.000000001005 0.6077 43.6567
225 5VC5 96M 0.000000003473 0.63733 43.8406
226 3E7O 35F 0.0000002487 0.5317 43.8406
227 5UOX 8GY 0.00000001907 0.64355 43.9114
228 4H3Q ANP 0.000007339 0.48926 44.2029
229 4H3P ANP 0.0000007402 0.59616 44.5652
230 4QTB 38Z 0.0000006528 0.55085 44.5652
231 4E93 GUI 0.00000009147 0.54813 44.5652
232 4NM5 ADP 0.000003124 0.54299 44.5652
233 2JLD AG1 0.000002578 0.5352 44.5652
234 5X8I SQZ 0.000001443 0.58295 44.9275
235 5BVE 4VG 0.000001749 0.57518 44.9275
236 3F7Z 34O 0.0000004638 0.50702 44.9275
237 3ZRM ZRM 0.000001912 0.48728 44.9275
238 3H9R TAK 0.000001283 0.62641 46.0145
239 5JFS 6K0 0.00000008193 0.60648 46.0145
240 3TTI KBI 0.000002741 0.52432 46.0145
241 3PTG 932 0.0000009946 0.45812 46.0145
242 4WHZ 3NL 0.0000005061 0.45413 46.0145
243 4BHN BH9 0.000000006376 0.67226 46.3768
244 5N87 N66 0.000000006956 0.64222 46.7391
245 3PVW QRX 0.000002364 0.53184 46.7391
246 3SLS ANP 0.0000003571 0.52654 46.7391
247 5UKL SIX 0.00001088 0.50097 46.7391
248 4D2S DYK 0.0000001725 0.4888 46.7391
249 2B9F ADP 0.000003684 0.47359 46.7391
250 4FF8 14S 0.00003831 0.41618 46.7391
251 5AWM ANP 0.00001332 0.56653 47.1014
252 4IZY 1J2 0.00001098 0.53094 47.1014
253 3HMO STU 0.0000002822 0.50427 47.1014
254 2F57 23D 0.0000000005976 0.75878 47.4638
255 2ZV2 609 0.00000003522 0.69499 47.4638
256 4UX9 ANP 0.0000007604 0.58158 47.4638
257 4L9I 8PR 0.000004478 0.56737 47.4638
258 4I6H 1C8 0.000000231 0.61918 47.8261
259 2B9I ADP 0.000004381 0.56101 47.8261
260 2B9H ADP 0.000005081 0.47732 47.8261
261 2B9J ADP 0.0000042 0.46552 47.8261
262 1ZY5 ANP 0.00000497 0.45845 48.1884
263 4QMN DB8 0.00000002105 0.54832 48.5507
264 3GC0 AMP 0.0000007231 0.62063 49.2754
265 2VZ6 FEF 0.0000003344 0.63693 50
Pocket No.: 2; Query (leader) PDB : 5EYK; Ligand: 5U5; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 5eyk.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.001439 0.46585 None
2 4JD0 1KH 0.03965 0.40011 4.78088
3 4I4S LAT 0.02003 0.40461 4.79452
4 1FLJ GSH 0.01138 0.42517 5.08475
5 3EFS ATP 0.01019 0.42131 5.5794
6 3HQP OXL 0.02602 0.40231 6.77966
7 1EHI ADP 0.01074 0.40195 6.77966
8 2BVE PH5 0.04909 0.40171 6.77966
9 4KTP BGC 0.03888 0.40027 6.77966
10 5T7I LAT NAG GAL 0.02723 0.40871 8.47458
11 1IHU AF3 0.008473 0.40025 8.47458
12 1VAY AZA 0.04125 0.40069 11.8644
13 5EK3 5PK 0.03173 0.40034 13.0435
14 5FCF GLY GLY GLY 0.01069 0.42689 13.5593
15 3OYW TDG 0.03062 0.40515 13.5593
16 4RJD TFP 0.04064 0.40116 15.1515
17 4DDY DN6 0.02345 0.40321 15.2542
18 4UAA 3GK 0.02647 0.40057 15.2542
19 5KBE IPH 0.01552 0.42072 17.0306
20 4ORM ORO 0.02389 0.40143 22.0339
21 4ORM FMN 0.02389 0.40143 22.0339
22 4ORM 2V6 0.02389 0.40143 22.0339
23 1V84 GAL NDG 0.02696 0.40808 27.1186
24 3KIF GDL 0.03055 0.4052 29.2453
25 4FE2 AIR 0.01882 0.408 30.5085
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