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Receptor
PDB id Resolution Class Description Source Keywords
3RE4 2 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF ARCHAEOGLOBUS FULGIDUS RIO1 KINASE BOUN TOYOCAMYCIN. ARCHAEOGLOBUS FULGIDUS ATYPICAL KINASE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: INTERACTION OF RIO1 KINASE WITH TOYOCAMYCIN REVEALS CONFORMATIONAL SWITCH THAT CONTROLS OLIGOMERIC STAT CATALYTIC ACTIVITY. PLOS ONE V. 7 37371 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TO1 A:259;
B:259;
Valid;
Valid;
none;
none;
Kd ~ 40 nM
291.263 C12 H13 N5 O4 c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RE4 2 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF ARCHAEOGLOBUS FULGIDUS RIO1 KINASE BOUN TOYOCAMYCIN. ARCHAEOGLOBUS FULGIDUS ATYPICAL KINASE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: INTERACTION OF RIO1 KINASE WITH TOYOCAMYCIN REVEALS CONFORMATIONAL SWITCH THAT CONTROLS OLIGOMERIC STAT CATALYTIC ACTIVITY. PLOS ONE V. 7 37371 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 1ZTF - XYA C10 H13 N5 O4 c1nc(c2c(n....
2 4JIN - 1L7 C16 H13 N3 O c1ccc(cc1)....
3 3RE4 Kd ~ 40 nM TO1 C12 H13 N5 O4 c1c(c2c(nc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 1ZTF - XYA C10 H13 N5 O4 c1nc(c2c(n....
2 4JIN - 1L7 C16 H13 N3 O c1ccc(cc1)....
3 3RE4 Kd ~ 40 nM TO1 C12 H13 N5 O4 c1c(c2c(nc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1ZTF - XYA C10 H13 N5 O4 c1nc(c2c(n....
2 4JIN - 1L7 C16 H13 N3 O c1ccc(cc1)....
3 3RE4 Kd ~ 40 nM TO1 C12 H13 N5 O4 c1c(c2c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TO1; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 TO1 1 1
2 HO4 0.745763 0.9375
3 5ID 0.612903 0.909091
4 EKH 0.612903 0.909091
5 FTU 0.603175 0.909091
6 EKK 0.603175 0.909091
7 SGV 0.575758 0.952381
8 XYA 0.462687 0.952381
9 ADN 0.462687 0.952381
10 RAB 0.462687 0.952381
11 TBN 0.441176 0.967742
12 ZJB 0.435897 0.871429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RE4; Ligand: TO1; Similar sites found with APoc: 378
This union binding pocket(no: 1) in the query (biounit: 3re4.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1IIU RTL None
2 1NJF AGS 1.2
3 2QX0 PH2 1.25786
4 4U98 ACP 1.55039
5 3KAL ADP 1.55039
6 5Z2L NDP 1.63265
7 5LI9 ACP 1.93798
8 2PUL ACP 1.93798
9 5KO1 6UY 1.93798
10 5LI1 ANP 1.93798
11 3VPC ADP 1.93798
12 3CH6 311 1.93798
13 3CH6 NAP 1.93798
14 3PN1 IVH 1.93798
15 1OVD ORO 1.93798
16 1OVD FMN 1.93798
17 5TED SKM 2.21239
18 3TXO 07U 2.32558
19 6C0T EE4 2.32558
20 2F57 23D 2.32558
21 4R78 AMP 2.32558
22 5AE9 OKO 2.32558
23 4O1P ANP 2.32558
24 4UDK BMA 2.32558
25 6EZ6 C5Z 2.32558
26 5IH1 GDP 2.32558
27 5H4S RAM 2.32558
28 4PZ6 GMP 2.32558
29 4NFE BEN 2.53165
30 3G5D 1N1 2.71318
31 2GU8 796 2.71318
32 1RE8 BD2 2.71318
33 1K3A ACP 2.71318
34 4DC2 ADE 2.71318
35 4YMJ 4EJ 2.71318
36 4AT3 LTI 2.71318
37 1O9U ADZ 2.71318
38 3X01 AMP 2.71318
39 5C1P DAL DAL 2.71318
40 4WB6 ATP 2.71318
41 1E4E ADP 2.71318
42 5C1P ADP 2.71318
43 2XOC ADP 2.71318
44 4WB7 ATP 2.71318
45 2QLU ADE 2.71318
46 1TKB N1T 2.71318
47 4CC6 L5Y 2.71318
48 3TTC ADP 2.71318
49 4FE2 ADP 2.7451
50 5LPZ ADP 3.10078
51 3W0O HY0 3.10078
52 3W0O ADP 3.10078
53 4OTH DRN 3.10078
54 5LPB ADP 3.10078
55 4U0I 0LI 3.10078
56 3LXK MI1 3.10078
57 3BZ3 YAM 3.10078
58 3NW7 LGV 3.10078
59 6GQM F8H 3.10078
60 6GIN IR2 3.10078
61 3WVR AMP 3.10078
62 3TII ANP 3.10078
63 1OBD AMP 3.10078
64 1AUX AGS 3.10078
65 4WOV 3SM 3.10078
66 5OLK DTP 3.10078
67 1IA9 ANP 3.10078
68 1A99 PUT 3.10078
69 2QF7 AGS 3.10078
70 3TTM PUT 3.10078
71 1JQI FAD 3.10078
72 5YW5 ADE 3.35196
73 2V7O DRN 3.48837
74 5MW8 ATP 3.48837
75 2VN9 GVD 3.48837
76 5BVE 4VG 3.48837
77 3ZRM ZRM 3.48837
78 3F7Z 34O 3.48837
79 5TO8 7FM 3.48837
80 2IF8 ADP 3.48837
81 2VZ6 FEF 3.48837
82 4NM5 ADP 3.48837
83 4BHN BH9 3.48837
84 3KRL KRL 3.48837
85 3PLS ANP 3.48837
86 3WO0 ALA 3.48837
87 3WO0 ADP 3.48837
88 5VLQ ANP 3.48837
89 3VSV XYS 3.48837
90 5EB4 FAD 3.48837
91 2JLD AG1 3.48837
92 4J4H NAI 3.48837
93 4J4H 1J1 3.48837
94 4JK3 NAD 3.48837
95 4QTB 38Z 3.48837
96 2NYA MGD 3.48837
97 1EDO NAP 3.68852
98 1MJH ATP 3.7037
99 5C03 AGS 3.80117
100 2XVD AS6 3.87597
101 4CLI 5P8 3.87597
102 5I35 ANP 3.87597
103 2B9J ADP 3.87597
104 2B9F ADP 3.87597
105 2B9I ADP 3.87597
106 2H8H H8H 3.87597
107 4WNK 453 3.87597
108 2B9H ADP 3.87597
109 4DFU QUE 3.87597
110 4UWH JXM 3.87597
111 4H3P ANP 3.87597
112 6C1S EFV 3.87597
113 1Y57 MPZ 3.87597
114 5JDA AMP 3.87597
115 4E1Z 0MX 3.87597
116 4ZS4 ATP 3.87597
117 4H3Q ANP 3.87597
118 1TZD ADP 4.26357
119 2X2M X2M 4.26357
120 1W2D ADP 4.26357
121 1W2D 4IP 4.26357
122 1ZY5 ANP 4.26357
123 5USZ SKE 4.26357
124 3UIM ANP 4.26357
125 2OFV 242 4.26357
126 3ETH ATP 4.26357
127 2Q7D ANP 4.26357
128 2QK4 ATP 4.26357
129 2V58 LZJ 4.26357
130 1M0W ANP 4.26357
131 3ORQ ADP 4.26357
132 3VPD ANP 4.26357
133 1S68 AMP 4.41767
134 2H7C COA 4.61255
135 4E93 GUI 4.65116
136 3HZT J60 4.65116
137 4IX4 ADP 4.65116
138 5CEO 50D 4.65116
139 1Z2P I3S 4.65116
140 1Z2P ACP 4.65116
141 1KJ8 GAR 4.65116
142 1KJ8 ATP 4.65116
143 3DNT ATP 4.65116
144 5IGI GMP 4.65116
145 5IGI ZIT 4.65116
146 2C6Q NDP 4.65116
147 1VQ2 DDN 4.66321
148 6GG9 FMN 4.93827
149 3IDB ANP 4.96894
150 5HES 032 5.03876
151 2WU6 DKI 5.03876
152 1OPK P16 5.03876
153 3TTI KBI 5.03876
154 3E7O 35F 5.03876
155 4WHZ 3NL 5.03876
156 4UX9 ANP 5.03876
157 5AWM ANP 5.03876
158 4AUA 4AU 5.03876
159 3PTG 932 5.03876
160 5YK1 ANP 5.03876
161 4IZY 1J2 5.03876
162 5DXT 5H5 5.03876
163 2VPQ ANP 5.03876
164 5IM3 DTP 5.03876
165 2A19 ANP 5.14286
166 3LXN MI1 5.42636
167 4OAV ACP 5.42636
168 1OUK 084 5.42636
169 5EOB 5QQ 5.42636
170 1CM8 ANP 5.42636
171 6GWR FEW 5.42636
172 3I0O ADP 5.42636
173 2R7K AMZ 5.42636
174 2R7K ACP 5.42636
175 5EFQ ADP 5.42636
176 4LOO SB4 5.42636
177 5QIN J2V 5.42636
178 3ALN ANP 5.42636
179 4K33 ACP 5.42636
180 3GC8 B45 5.42636
181 3KMW ATP 5.42636
182 2HGS ADP 5.42636
183 1EHI ADP 5.42636
184 5EQY 5RA 5.81395
185 4ASE AV9 5.81395
186 2QCS ANP 5.81395
187 4AG8 AXI 5.81395
188 5GZ9 ANP 5.81395
189 3VHE 42Q 5.81395
190 4TWP AXI 5.81395
191 5T8O 76Z 5.81395
192 5WNL STU 5.81395
193 2AQX ATP 5.81395
194 1BYG STU 5.81395
195 6ES0 BW8 5.81395
196 3V4S ATP 5.81395
197 1JPA ANP 5.81395
198 5MJA 7O3 5.81395
199 4NST ADP 5.81395
200 3V4S ADP 5.81395
201 5OES ADP 5.81395
202 4FG8 ATP 5.81395
203 4CSV STI 5.81395
204 2A1L PCW 5.81395
205 1VJY 460 5.81395
206 2GQS ADP 5.90717
207 4BTK DTQ 6.20155
208 3PP0 03Q 6.20155
209 4OCV ANP 6.20155
210 5EKO N17 6.20155
211 6A1G 9OL 6.20155
212 1GSA ADP 6.20155
213 2Q4W FAD 6.20155
214 1ZOA 140 6.20155
215 6E8I PTR 6.50888
216 4XZ3 ACP 6.52174
217 1XJD STU 6.58915
218 5UR1 YY9 6.58915
219 5U6C 7YS 6.58915
220 6E2O S0L 6.58915
221 6G33 5ID 6.58915
222 4I6H 1C8 6.58915
223 5X8I SQZ 6.58915
224 3C1X CKK 6.58915
225 3BP1 GUN 6.58915
226 1CBK ROI 6.875
227 4EWH T77 6.97674
228 4RFM 3P6 6.97674
229 6FYV 3NG 6.97674
230 3FC2 IBI 6.97674
231 5TA6 79D 6.97674
232 3VOT ADP 6.97674
233 5DZT AMP 6.97674
234 5H2U 1N1 6.97674
235 5MY8 RXZ 6.97674
236 4GJ3 0XP 6.97674
237 6CZ3 FLJ 6.97674
238 5EO8 TFU 6.97674
239 1NVM NAD 7.05128
240 2WEL K88 7.33333
241 2PYW ADP 7.36434
242 6FYL 3NG 7.36434
243 1IOW ADP 7.36434
244 1IOW PHY 7.36434
245 4J7Q B7N 7.36434
246 4WTV ATP 7.36434
247 5K2M ADP 7.54717
248 4XH0 ADP 7.75194
249 2Y6O 1N1 7.75194
250 4IDT T28 7.75194
251 3SXS PP2 7.75194
252 1I7L ATP 7.75194
253 4UXL 5P8 8.07453
254 3PVW QRX 8.10811
255 2F2U M77 8.13953
256 6FL8 ADP 8.13953
257 6FL8 TIY 8.13953
258 4CRL C1I 8.13953
259 2YW2 ATP 8.13953
260 3UDZ ADP 8.13953
261 5FI4 5XV 8.13953
262 5DBX ANP 8.13953
263 4PU5 ANP 8.13953
264 5OC1 ANN 8.13953
265 3ZLR X0B 8.22785
266 2VQD AP2 8.40517
267 2GQR ADP 8.43882
268 4O4F ATP 8.46774
269 4O4F IHP 8.46774
270 5Y86 HRM 8.52713
271 5JFS 6K0 8.52713
272 5ZTN CUR 8.52713
273 1IR3 ANP 8.52713
274 1U5R ATP 8.52713
275 3BU5 ATP 8.52713
276 5TDF ADP 8.52713
277 4ZGP ADP 8.52713
278 4OCJ NDG 8.91473
279 3H9R TAK 8.91473
280 3IGO ANP 9.30233
281 4YZC STU 9.30233
282 2WEI VGG 9.30233
283 4PNI KQQ 9.30233
284 5ZCT ANP 9.30233
285 2IO8 ADP 9.30233
286 4L9I 8PR 9.30233
287 5UKL SIX 9.67742
288 4AU8 Z3R 9.68992
289 1PHK ATP 9.68992
290 3GNI ATP 9.68992
291 3EKK GS2 9.68992
292 3FHI ANP 9.74026
293 2PVF ACP 10.0775
294 3HMO STU 10.0775
295 5N87 N66 10.0775
296 5VZ0 ADP 10.0775
297 4MV1 ADP 10.0775
298 3RI1 3RH 10.0775
299 5NKB 8ZT 10.4651
300 3SLS ANP 10.4651
301 2OO8 RAJ 10.4651
302 5JGA 6KC 10.4651
303 2BPM 529 10.8527
304 4P5Z Q7M 10.8527
305 2XMY CDK 10.8527
306 5VC5 96M 10.8527
307 4BCN T9N 10.8527
308 4CFU 2WC 10.8527
309 6GUE FB8 10.8527
310 4BCQ TJF 10.8527
311 4BCM T7Z 10.8527
312 5LMK 6ZK 10.8527
313 1V0O INR 10.8527
314 3K5I AIR 10.8527
315 3K5I ADP 10.8527
316 6EOM ALA LYS 10.8527
317 3FPF MTA 10.8527
318 3FPF TNA 10.8527
319 2ZV2 609 11.2403
320 4NZN 2OU 11.2403
321 4NZN ANP 11.2403
322 6CMJ F6J 11.2403
323 3GC0 AMP 11.2403
324 4LO2 GAL BGC 11.2403
325 4OUJ LBT 11.6279
326 5CKW ANP 12.0155
327 5WO4 B7V 12.0155
328 6C7Y ADP 12.0155
329 5JKG 6LF 12.0155
330 3TDV GDP 12.0155
331 3GQI ACP 12.3894
332 6CGD AKN 12.4031
333 6CGD GNP 12.4031
334 3O5N BR0 12.5
335 3GPO APR 12.5
336 1U59 STU 12.7907
337 2YRX AMP 12.7907
338 5C4L 4XR 12.7907
339 5C4L SIS 12.7907
340 4F4P 0SB 13.1783
341 3SRV S19 13.1783
342 4FL3 ANP 13.1783
343 5LXT ACP 13.2867
344 1FDQ HXA 13.7405
345 4Q5H ANP 13.7931
346 1UNH IXM 13.9535
347 3E8N VRA 14.3411
348 3E8N ATP 14.3411
349 1PK8 ATP 14.3411
350 4Y85 499 14.3411
351 5HCY 60D 14.7287
352 1T36 ADP 15.5039
353 2HVW DDN 15.7609
354 4AZW ATP 16.6667
355 4QMN DB8 17.0543
356 4Y93 746 17.4419
357 3HAV ATP 17.8295
358 4CYI ATP 17.8295
359 5EH0 5NW 18.2171
360 5OKT 9XK 18.6047
361 4KBA 1QM 18.6047
362 5FBN 5WF 18.6047
363 4XYM A12 18.6957
364 3TM0 B31 18.9922
365 3TM0 ANP 18.9922
366 2BKK ADP 18.9922
367 2HK5 1BM 19.3798
368 3VRY B43 19.3798
369 3O0G 3O0 20.1342
370 4ONA UW1 20.155
371 2CSN CKI 21.7054
372 2UYN 2KT 22.4806
373 4WW7 AMP 22.8682
374 3VPB ADP 23.2143
375 5HQ0 LZ9 34.5238
376 6GU6 1QK 34.5238
377 4GYI ADP 38.3721
378 1TQP ATP 45.3488
Pocket No.: 2; Query (leader) PDB : 3RE4; Ligand: TO1; Similar sites found with APoc: 70
This union binding pocket(no: 2) in the query (biounit: 3re4.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4CP9 GAL CN8 None
2 5AIG VPR None
3 4N14 WR7 1.16279
4 3OYW TDG 2.23881
5 4UTG ANP 2.32558
6 4WOE 3S5 2.32558
7 5IH1 6BQ 2.32558
8 5NUE NAD 2.32558
9 3JRS A8S 2.88462
10 2YG2 S1P 2.90698
11 3KDJ A8S 2.9703
12 1INN MET 3.01205
13 1VJE MSE 3.01205
14 2HFU MEV 3.10078
15 5EXK 5AD 3.10078
16 1OBD ATP 3.10078
17 4OMJ 2TX 3.10078
18 1DKU AP2 3.48837
19 5GLT BGC GAL NAG GAL 3.48837
20 5T9C G3P 3.48837
21 3TTN SPD 3.48837
22 1XVB BHL 3.48837
23 5JNN 6LM 3.68421
24 3PDT ADP 3.87597
25 3UG4 AHR 3.87597
26 4LH7 1X8 3.87597
27 1GPM AMP 3.87597
28 4LA7 A1O 3.87597
29 5WS9 ATP 3.87597
30 3WG3 A2G GAL NAG FUC 3.93258
31 3A76 SPD 3.97727
32 1ULE GLA GAL NAG 4
33 2RIF AMP 4.25532
34 5VE5 GSH 4.65116
35 4ZRN NAD 4.65116
36 3OJI PYV 4.7619
37 4EKQ NPO 4.81283
38 5AVF TAU 5.05837
39 4WVW SLT 5.55556
40 6BSX E7S 6.20155
41 3K0T BGC 6.29371
42 2QL9 CIT 6.35838
43 4PLG OXM 6.58915
44 4PLG NAI 6.58915
45 5V1B 8UY 6.66667
46 5CSD ACD 7.54717
47 5ML3 DL3 8.05369
48 3PQB VGP 8.13953
49 4QDC ASD 8.13953
50 2VK2 GZL 8.16993
51 4WVO 3UZ 8.28729
52 3RGA ILD 8.52713
53 3IES M24 8.91473
54 5KBF CMP 8.91473
55 3SAO DBH 9.375
56 3VMG 9CA 9.68992
57 4J25 OGA 10.0437
58 5T7I LAT NAG GAL 10.3226
59 4GLW 0XT 10.4651
60 2BMB PMM 10.8527
61 2CFM AMP 10.8527
62 3OCP CMP 12.2302
63 3AB4 THR 12.3596
64 1SWG BTN 13.2812
65 4QXB OGA 13.5659
66 2BOS GLA GAL GLC 14.7059
67 5YRG BGC GLC 16.9014
68 1OGX EQU 18.3206
69 3VPB GLU 23.2143
70 5C8W PCG 29.3706
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