Receptor
PDB id Resolution Class Description Source Keywords
4EUU 1.8 Å EC: 2.7.11.1 STRUCTURE OF BX-795 COMPLEXED WITH HUMAN TBK1 KINASE DOMAIN PHOSPHORYLATED ON SER172 HOMO SAPIENS KINASE ATP BINDING PHOSPHORYLATION TRANSFERASE-TRANSFERASINHIBITOR COMPLEX
Ref.: MOLECULAR BASIS OF TANK-BINDING KINASE 1 ACTIVATION TRANSAUTOPHOSPHORYLATION. PROC.NATL.ACAD.SCI.USA V. 109 9378 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BX7 A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
591.468 C23 H26 I N7 O2 S c1cc(...
GOL A:405;
A:406;
A:407;
B:404;
B:405;
B:406;
B:407;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IOD A:402;
B:402;
Invalid;
Invalid;
none;
none;
submit data
126.904 I [I-]
SO4 A:403;
A:404;
B:403;
Invalid;
Invalid;
Invalid;
none;
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
4EUU 1.8 Å EC: 2.7.11.1 STRUCTURE OF BX-795 COMPLEXED WITH HUMAN TBK1 KINASE DOMAIN PHOSPHORYLATED ON SER172 HOMO SAPIENS KINASE ATP BINDING PHOSPHORYLATION TRANSFERASE-TRANSFERASINHIBITOR COMPLEX
Ref.: MOLECULAR BASIS OF TANK-BINDING KINASE 1 ACTIVATION TRANSAUTOPHOSPHORYLATION. PROC.NATL.ACAD.SCI.USA V. 109 9378 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 4EUU - BX7 C23 H26 I N7 O2 S c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 4EUU - BX7 C23 H26 I N7 O2 S c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 4EUU - BX7 C23 H26 I N7 O2 S c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BX7; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BX7 1 1
2 51W 0.712766 0.895522
3 LI8 0.539823 0.805195
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EUU; Ligand: BX7; Similar sites found: 290
This union binding pocket(no: 1) in the query (biounit: 4euu.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 0.009888 0.4004 None
2 1IOW PHY 0.007546 0.40038 1.30719
3 1IOW ADP 0.007546 0.40038 1.30719
4 4UWH JXM 0.008218 0.41781 1.5674
5 3VPC ADP 0.0004116 0.45629 1.77305
6 3WVR AMP 0.0002723 0.4142 1.88088
7 2YW2 ATP 0.004799 0.41409 1.88088
8 3X01 AMP 0.00192 0.46976 2.19436
9 3TY5 ATP 0.02068 0.40594 2.19436
10 2VPQ ANP 0.000289 0.43548 2.21729
11 2ZL7 FUC GAL NGA 0.00569 0.44466 2.37288
12 2PYW ADP 0.00002829 0.51103 2.50784
13 3K5I ADP 0.003945 0.41779 2.50784
14 4GLW 0XT 0.009487 0.42726 2.62295
15 1PK8 ATP 0.0002924 0.45068 2.82132
16 2IO8 ADP 0.0004489 0.44687 2.82132
17 1AUX AGS 0.0001623 0.4878 2.89389
18 5K2M ADP 0.00126 0.41567 2.9304
19 4ZS4 ATP 0.0002402 0.47526 2.9316
20 3ORQ ADP 0.00146 0.43658 3.1348
21 3ZGE ASP 0.01409 0.41808 3.1348
22 4ME6 ADP 0.02683 0.40896 3.1348
23 2R5V HHH 0.01812 0.40503 3.1348
24 5T96 79J 0.03292 0.40315 3.1348
25 1OBD ATP 0.002043 0.45112 3.26797
26 3PDT ADP 0.0004588 0.47722 3.27273
27 3I0O ADP 0.00005104 0.53556 3.44828
28 1EHI ADP 0.0008703 0.45045 3.44828
29 5I35 ANP 0.00008321 0.43541 3.44828
30 1F52 ADP 0.01807 0.40509 3.44828
31 1GSA ADP 0.000112 0.45147 3.48101
32 4R78 AMP 0.0002236 0.51016 3.55987
33 5IQD GNP 0.001459 0.43209 3.60656
34 5IQD RIO 0.00156 0.43209 3.60656
35 4JH6 FCN 0.02618 0.40465 3.62319
36 4LI4 AMP 0.02476 0.40589 3.67647
37 4OCV ANP 0.0007772 0.45263 3.76176
38 4PU5 ANP 0.001566 0.42802 3.76176
39 3V4S ATP 0.004387 0.41247 3.76176
40 3S6X SIA GAL BGC 0.02975 0.40776 3.76176
41 1DCP HBI 0.01837 0.41604 3.84615
42 3R9V DXC 0.03817 0.40091 3.84615
43 5W2I ADP 0.002218 0.40501 3.89105
44 5W2I I3P 0.002218 0.40501 3.89105
45 1U6R IOM 0.007558 0.43414 3.94737
46 2ET1 GLV 0.0338 0.40455 3.9801
47 2PUL ACP 0.00006061 0.51286 4.07523
48 2CFM AMP 0.004073 0.44114 4.07523
49 2GUE NAG 0.01905 0.43021 4.09836
50 5LXT ACP 0.007197 0.40029 4.1958
51 5FS0 5JC 0.02113 0.40944 4.2654
52 1S9D AFB 0.007496 0.42796 4.26829
53 4XMF HSM 0.000854 0.46477 4.34783
54 5TT6 ATP 0.006124 0.40628 4.38871
55 2QS8 MET 0.03304 0.40339 4.38871
56 3ZJX BOG 0.003969 0.45442 4.49827
57 3L8G GMB 0.02626 0.40868 4.70219
58 3DTU DXC 0.04751 0.40022 4.70219
59 3BF1 PAU 0.01597 0.40771 4.81928
60 2AQX ATP 0.002945 0.41986 4.84429
61 3TM0 ANP 0.0005131 0.41211 4.94297
62 3TM0 B31 0.0005565 0.40653 4.94297
63 2VQD AP2 0.0002709 0.46839 5.01567
64 4FE2 ADP 0.00806 0.42218 5.09804
65 3UDZ ADP 0.00005955 0.44588 5.32915
66 3ETH ATP 0.001904 0.40164 5.32915
67 4CYI ATP 0.000005863 0.48252 5.64263
68 5MW8 ATP 0.0001581 0.44651 5.64263
69 4LH7 1X8 0.004788 0.44403 5.64263
70 3DNT ATP 0.001484 0.41324 5.95611
71 5MRH Q9Z 0.002311 0.45854 6.26959
72 5ENZ UDP 0.01043 0.40579 6.26959
73 3TDV GDP 0.00002561 0.52414 6.53595
74 3A23 GAL 0.03112 0.40477 6.58307
75 3VSV XYS 0.02308 0.41271 6.89655
76 1ZTH ADP 0.000007799 0.57605 6.97674
77 1ZP9 ATP 0.00001956 0.54209 6.97674
78 4OAV ACP 0.0000004852 0.60993 7.21003
79 1RGE 2GP 0.005773 0.44421 7.29167
80 2IF8 ADP 0.0001726 0.5229 7.52351
81 4AZT LY2 0.006388 0.43142 7.52351
82 5TH5 MET 0.03698 0.40079 7.60456
83 1RDS GPC 0.009473 0.41487 7.61905
84 4B1L FRU 0.006454 0.43459 7.87879
85 3DGY 2GP 0.007943 0.43661 8.24742
86 5MY8 RXZ 0.00001046 0.49937 8.46395
87 4IX4 ADP 0.000003953 0.49435 9.09091
88 5VZ0 ADP 0.0002274 0.41546 9.09091
89 2PHN GDP 0.004653 0.4052 9.44882
90 3PNA CMP 0.02432 0.40629 9.74026
91 4B1V LAB 0.01263 0.41667 10.0313
92 1SQK LAR 0.02038 0.40627 10.0313
93 2BKK ADP 0.000328 0.41125 10.0592
94 1W2D ADP 0.001062 0.47014 10.566
95 4U98 ACP 0.0009244 0.45807 10.6583
96 1I7L ATP 0.0004477 0.44691 10.6796
97 3VPB ADP 0.0002384 0.45425 10.7143
98 1GU3 BGC BGC BGC BGC BGC 0.02676 0.40825 10.7383
99 4Q5H ANP 0.00000826 0.5464 10.8974
100 5C4L 4XR 0.0005302 0.44323 10.9718
101 4DFU QUE 0.004327 0.44981 11.2853
102 1IA9 ANP 0.00004542 0.50735 11.4286
103 4GYI ADP 0.0002888 0.4923 11.5987
104 5CKW ANP 0.00001758 0.43713 11.5987
105 3AB4 THR 0.03084 0.40097 12.3596
106 1TQP ATP 0.0006848 0.43935 13.8298
107 2BVE PH5 0.03804 0.40965 14.2857
108 4WW7 AMP 0.00001435 0.47628 14.9425
109 4O1P ANP 0.0000004314 0.51194 15.674
110 3VHE 42Q 0.0000004231 0.53248 18.1818
111 4CCO OGA 0.03603 0.40139 20
112 3PTG 932 0.0000007072 0.46826 20.3762
113 3TTI KBI 0.0000002195 0.56116 21.0031
114 5VC5 96M 0.0000001717 0.57706 21.1073
115 5C03 AGS 0.000008966 0.46704 21.3166
116 4WOV 3SM 0.000001717 0.60014 21.4511
117 4UX9 ANP 0.00000005042 0.63051 22.2571
118 4IZY 1J2 0.0000006843 0.58128 22.5705
119 4KBA 1QM 0.0001701 0.45073 22.5705
120 3E7O 35F 0.00001514 0.50722 23.511
121 4BKJ STI 0.0006935 0.42807 24.4444
122 5EOB 5QQ 0.000001587 0.57535 24.4514
123 4CRL C1I 0.000006944 0.52269 24.4514
124 3C1X CKK 0.0004105 0.45634 24.4514
125 4H3Q ANP 0.000001414 0.55521 24.7649
126 5BVE 4VG 0.0000002527 0.61709 25.0784
127 4XLI 1N1 0.000000156 0.63274 26.1194
128 2CSN CKI 0.0000005644 0.55423 26.5993
129 4QTB 38Z 0.0000003026 0.54723 26.6458
130 5GZ9 ANP 0.0000002502 0.5489 26.8852
131 3KRL KRL 0.0000001275 0.60578 26.9592
132 4BTK DTQ 0.000009552 0.46915 26.9592
133 4U0I 0LI 0.00000536 0.52363 26.9841
134 3VRY B43 0.00003997 0.48545 27.8997
135 3GC0 AMP 0.0000004046 0.48505 27.8997
136 1OPK P16 0.00002087 0.4641 27.8997
137 3LXN MI1 0.0000000002593 0.72998 27.9874
138 5NKB 8ZT 0.000001767 0.45402 28.1046
139 4IDT T28 0.000000009772 0.68844 28.2132
140 3GQI ACP 0.00000001374 0.6723 28.2132
141 1OUK 084 0.0003433 0.50161 28.2132
142 4LOO SB4 0.0008646 0.45489 28.2132
143 5UR1 YY9 0.0000008394 0.5736 28.2958
144 4K33 ACP 0.00000005867 0.54868 28.5266
145 4AUA 4AU 0.0000000123 0.55641 28.6645
146 3LXK MI1 0.000000001689 0.6421 28.8401
147 5T8O 76Z 0.0000009128 0.57584 28.8401
148 4YLL 4E3 0.000005623 0.50096 28.8401
149 5HQ0 LZ9 0.000000000484 0.62992 29.1391
150 3KMW ATP 0.00002607 0.52982 29.1513
151 2B9J ADP 0.0000001021 0.64125 29.1536
152 2B9I ADP 0.0000001837 0.62128 29.1536
153 4FL3 ANP 0.0000002342 0.59453 29.1536
154 2B9H ADP 0.0000001524 0.53585 29.1536
155 2B9F ADP 0.0000000939 0.63449 29.4671
156 4OTH DRN 0.0000000107 0.5909 29.4671
157 5HX8 66P 0.0000000001982 0.69068 29.4702
158 5LPZ ADP 0.00000037 0.51573 29.5181
159 3RI1 3RH 0.0000003046 0.56481 29.7125
160 3UIM ANP 0.000000435 0.60432 29.7806
161 3PP0 03Q 0.000001502 0.53743 29.7806
162 4GJ3 0XP 0.000000007378 0.63893 29.8013
163 4E1Z 0MX 0.00000000005943 0.73805 29.8969
164 5HCY 60D 0.0000009302 0.57323 30.094
165 5TA6 79D 0.0000004236 0.54996 30.094
166 3PVW QRX 0.000001561 0.53678 30.094
167 4Y93 746 0.000003034 0.52002 30.094
168 5UKL SIX 0.00006835 0.47382 30.094
169 3FC2 IBI 0.00313 0.44132 30.094
170 2BPM 529 0.0000001496 0.4539 30.0971
171 4FG8 ATP 0.00000008641 0.62034 30.1587
172 4E93 GUI 0.000001485 0.50132 30.4075
173 4CFU 2WC 0.000000003981 0.71685 30.6931
174 4NST ADP 0.0000002572 0.52008 30.721
175 5JKG 6LF 0.000001243 0.56012 30.8682
176 4BCQ TJF 0.000001486 0.61177 30.897
177 4BCM T7Z 0.00000006825 0.47874 30.897
178 4BCN T9N 0.000000006607 0.71713 31
179 4ASE AV9 0.000001392 0.54097 31.0345
180 5EFQ ADP 0.0000003374 0.51752 31.0345
181 5AWM ANP 0.0000005883 0.47716 31.0345
182 2XVD AS6 0.000005754 0.51853 31.1258
183 2XMY CDK 0.0000001217 0.63445 31.2081
184 5LMK 6ZK 0.000002704 0.4692 31.3131
185 4AG8 AXI 0.0000001681 0.50852 31.3291
186 2F2U M77 0.0000000394 0.69 31.348
187 2PVF ACP 0.00000001426 0.68084 31.348
188 1XJD STU 0.000000008553 0.6726 31.348
189 4P5Z Q7M 0.000004373 0.53755 31.348
190 3TXO 07U 0.0000001949 0.50698 31.348
191 5HES 032 0.000001654 0.51029 31.5961
192 4BHN BH9 0.0000000005877 0.62605 31.6614
193 3GNI ATP 0.0000005141 0.58668 31.6614
194 1Y57 MPZ 0.0000008897 0.56362 31.6614
195 2H8H H8H 0.0000001383 0.53001 31.6614
196 4Y85 499 0.000002129 0.48443 31.6614
197 4FF8 14S 0.00001336 0.43404 31.6614
198 5U6C 7YS 0.0000001726 0.5482 31.746
199 1O9U ADZ 0.0000001769 0.69885 31.9749
200 3ZRM ZRM 0.00000009916 0.63342 31.9749
201 4XH0 ADP 0.00001363 0.58465 31.9749
202 2JLD AG1 0.00000002289 0.5527 31.9749
203 1ZY5 ANP 0.000004021 0.56741 32.0132
204 4AU8 Z3R 0.00000001871 0.70605 32.0946
205 5MJA 7O3 0.000002297 0.47423 32.1311
206 3PLS ANP 0.0000001194 0.52522 32.2148
207 3F7Z 34O 0.000000004464 0.5751 32.2884
208 4CLI 5P8 0.000001511 0.56437 32.2884
209 2V7O DRN 0.00000005365 0.49815 32.2884
210 4NM5 ADP 0.005505 0.42003 32.2884
211 3O0G 3O0 0.000000008148 0.55694 32.5342
212 1UNH IXM 0.00000001759 0.52492 32.5342
213 3KRR DQX 0.00000001316 0.67582 32.5424
214 2WEL K88 0.0000007981 0.44088 32.6019
215 2Y6O 1N1 0.00000192 0.5556 32.646
216 4I6H 1C8 0.000001145 0.58528 32.7922
217 5JFS 6K0 0.00000375 0.54341 32.7922
218 2F57 23D 0.0000000479 0.6657 32.8076
219 4QMN DB8 0.00000008544 0.60436 32.9032
220 1CM8 ANP 0.000001287 0.59031 32.9154
221 2HK5 1BM 0.000003409 0.49515 32.963
222 5LPB ADP 0.0000005489 0.47713 33.1081
223 3EKK GS2 0.00000008829 0.51188 33.2248
224 4YZC STU 0.000000003675 0.66252 33.2288
225 3HMO STU 0.0000003142 0.61866 33.2288
226 4WNK 453 0.0000007134 0.55685 33.2288
227 1VJY 460 0.00000009816 0.59579 33.3333
228 3BU5 ATP 0.0000001341 0.52718 33.3333
229 1U5R ATP 0.00000003331 0.66378 33.5423
230 2X2M X2M 0.00000001032 0.6523 33.5423
231 4TWP AXI 0.0000005578 0.58407 33.5793
232 3E8N ATP 0.000001587 0.44074 33.8558
233 3E8N VRA 0.000001587 0.44074 33.8558
234 4YMJ 4EJ 0.0000000187 0.73842 33.8816
235 5CEO 50D 0.000004994 0.47658 34
236 2QLU ADE 0.00000002998 0.74155 34.0764
237 2VZ6 FEF 0.0000001181 0.65646 34.1853
238 1V0O INR 0.00000001463 0.66226 34.375
239 4DC2 ADE 0.00000002134 0.4608 34.4828
240 1BYG STU 0.00000001 0.54596 34.5324
241 2VN9 GVD 0.00000005858 0.49536 34.5515
242 3G5D 1N1 0.00000229 0.56964 34.6154
243 5TO8 7FM 0.000001863 0.55448 34.7518
244 5LI9 ACP 0.000000635 0.58962 34.7962
245 5LI1 ANP 0.00000001448 0.58722 34.7962
246 4L9I 8PR 0.00000037 0.50216 34.7962
247 4EWH T77 0.0000004546 0.54923 34.9091
248 5KO1 6UY 0.0000005528 0.50267 34.9823
249 3GC8 B45 0.000009924 0.52521 35.1097
250 5DBX ANP 0.0000002708 0.48797 35.1097
251 3HZT J60 0.0000003866 0.64079 35.4232
252 5LXC 7AA 0.00000006251 0.52237 35.4232
253 5FBN 5WF 0.000001708 0.54927 35.4244
254 5N87 N66 0.00000004656 0.61517 35.4633
255 3NW7 LGV 0.00001359 0.52686 35.5049
256 2A19 ANP 0.0000005764 0.63218 35.5634
257 3ALN ANP 0.000002434 0.55733 35.7367
258 5BYZ 4WE 0.00002692 0.49539 35.7367
259 2ZV2 609 0.00000003559 0.6922 36.2416
260 1K3A ACP 0.000001325 0.47112 36.4548
261 3SLS ANP 0.0000003209 0.5887 36.5132
262 5UOX 8GY 0.000000001928 0.61733 36.5314
263 4AT3 LTI 0.00000267 0.504 36.7893
264 2GU8 796 0.000000006064 0.68115 36.9906
265 3IDB ANP 0.00000002021 0.63228 36.9906
266 1RE8 BD2 0.00000004906 0.63021 36.9906
267 2QCS ANP 0.0000000223 0.60966 36.9906
268 3FHI ANP 0.00000002618 0.6069 36.9906
269 4WB6 ATP 0.00000005597 0.59387 36.9906
270 2WU6 DKI 0.0000002744 0.58496 36.9906
271 5X8I SQZ 0.000000005077 0.5765 36.9906
272 4WB7 ATP 0.0000001795 0.50841 36.9906
273 3SXF BK5 0.00002249 0.50356 36.9906
274 5JGA 6KC 0.0000005184 0.51384 37.1429
275 1PHK ATP 0.00000003724 0.55678 37.2483
276 4CSV STI 0.00002923 0.46982 37.4545
277 4D2S DYK 0.0000002163 0.49238 37.6761
278 2OFV 242 0.000000352 0.57915 37.9061
279 3H9R TAK 0.0000003842 0.46718 37.931
280 5H2U 1N1 0.000004633 0.47979 38.2022
281 1U59 STU 0.000000003211 0.7009 38.3275
282 5DA3 58V 0.000001579 0.61047 38.4906
283 3SXS PP2 0.0000005542 0.58526 39.1791
284 3SRV S19 0.000000008348 0.56181 39.3502
285 4F4P 0SB 0.00001162 0.54226 39.9267
286 3BZ3 YAM 0.000002885 0.40344 41.3043
287 4H3P ANP 0.00000004956 0.54282 41.6667
288 3IGO ANP 0.000001594 0.55905 43.8871
289 5USZ SKE 0.00000008117 0.58998 43.9446
290 2WEI VGG 0.00001739 0.44257 44.2509
Pocket No.: 2; Query (leader) PDB : 4EUU; Ligand: BX7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4euu.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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