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 107 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 82 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 55 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: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 TO1 1 1
2 HO4 0.745763 0.9375
3 5ID 0.612903 0.909091
4 SGV 0.575758 0.952381
5 XYA 0.462687 0.952381
6 RAB 0.462687 0.952381
7 ADN 0.462687 0.952381
8 TBN 0.441176 0.967742
9 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: 273
This union binding pocket(no: 1) in the query (biounit: 3re4.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NJF AGS 0.01831 0.40256 1.2
2 4U98 ACP 0.00001231 0.49989 1.55039
3 5LI1 ANP 0.000001854 0.59727 1.93798
4 2PUL ACP 0.0000005543 0.55201 1.93798
5 5LI9 ACP 0.000002711 0.50629 1.93798
6 5KO1 6UY 0.0000401 0.47484 1.93798
7 3VPC ADP 0.00004669 0.44598 1.93798
8 3CH6 311 0.03531 0.41786 1.93798
9 3CH6 NAP 0.03531 0.41786 1.93798
10 3TXO 07U 0.0000001135 0.63977 2.32558
11 2F57 23D 0.000008629 0.55082 2.32558
12 4O1P ANP 0.00002908 0.53154 2.32558
13 4R78 AMP 0.00005628 0.51334 2.32558
14 4PZ6 GMP 0.002534 0.40217 2.32558
15 5W2I ADP 0.0000138 0.44463 2.33463
16 5W2I I3P 0.0000138 0.44463 2.33463
17 1O9U ADZ 0.00000009961 0.67857 2.71318
18 3G5D 1N1 0.0000009141 0.66319 2.71318
19 4YMJ 4EJ 0.000002856 0.59092 2.71318
20 4WB6 ATP 0.000007073 0.57815 2.71318
21 1RE8 BD2 0.00003553 0.56941 2.71318
22 1K3A ACP 0.000009294 0.54605 2.71318
23 4DC2 ADE 0.0000003307 0.546 2.71318
24 2QLU ADE 0.0001066 0.51204 2.71318
25 3X01 AMP 0.0005897 0.47252 2.71318
26 4ME6 ADP 0.000277 0.44798 2.71318
27 1E4E ADP 0.002581 0.44028 2.71318
28 5C1P ADP 0.001152 0.43751 2.71318
29 1TKB N1T 0.01932 0.41717 2.71318
30 4CC6 L5Y 0.009534 0.40657 2.71318
31 3TTC ADP 0.01871 0.40524 2.71318
32 3KRR DQX 0.00001418 0.60664 3.10078
33 5LPB ADP 0.000007346 0.54738 3.10078
34 4U0I 0LI 0.00006279 0.53827 3.10078
35 3NW7 LGV 0.0002176 0.52814 3.10078
36 5LPZ ADP 0.000002639 0.51472 3.10078
37 3WVR AMP 0.0002375 0.48274 3.10078
38 4OTH DRN 0.00001451 0.46646 3.10078
39 3TII ANP 0.0007312 0.45425 3.10078
40 4WOV 3SM 0.0006319 0.4484 3.10078
41 1AUX AGS 0.0002273 0.44404 3.10078
42 3LXK MI1 0.00004953 0.41941 3.10078
43 3W0O HY0 0.00001045 0.41755 3.10078
44 3W0O ADP 0.00001045 0.41755 3.10078
45 3F7Z 34O 0.0000002405 0.63128 3.48837
46 2V7O DRN 0.0000002775 0.60077 3.48837
47 3ZRM ZRM 0.000001303 0.59612 3.48837
48 5MW8 ATP 0.000004438 0.5813 3.48837
49 2IF8 ADP 0.000006711 0.56644 3.48837
50 2VN9 GVD 0.000002258 0.56131 3.48837
51 4QTB 38Z 0.00007102 0.53213 3.48837
52 2VZ6 FEF 0.00001309 0.52368 3.48837
53 3KRL KRL 0.00009505 0.51401 3.48837
54 3PLS ANP 0.00007789 0.50841 3.48837
55 4BHN BH9 0.00001626 0.47108 3.48837
56 3WO0 ALA 0.002226 0.46772 3.48837
57 5VLQ ANP 0.000001869 0.46314 3.48837
58 4NM5 ADP 0.00001879 0.45142 3.48837
59 2JLD AG1 0.000002729 0.42299 3.48837
60 5EB4 FAD 0.02488 0.41733 3.48837
61 4J4H NAI 0.0433 0.40945 3.48837
62 4J4H 1J1 0.0433 0.40945 3.48837
63 4JK3 NAD 0.01973 0.40833 3.48837
64 1EDO NAP 0.03574 0.40121 3.68852
65 1MJH ATP 0.01728 0.40379 3.7037
66 5C03 AGS 0.0003313 0.43287 3.80117
67 1Y57 MPZ 0.000002373 0.59462 3.87597
68 2XVD AS6 0.000008249 0.57891 3.87597
69 4CLI 5P8 0.00002217 0.57761 3.87597
70 2H8H H8H 0.000003673 0.57457 3.87597
71 2B9H ADP 0.00001266 0.55157 3.87597
72 2B9F ADP 0.00001123 0.55134 3.87597
73 4H3P ANP 0.00003647 0.52683 3.87597
74 4H3Q ANP 0.00006203 0.52525 3.87597
75 5I35 ANP 0.000004561 0.51937 3.87597
76 2B9J ADP 0.000008564 0.50706 3.87597
77 4DFU QUE 0.0001376 0.50192 3.87597
78 2B9I ADP 0.00001202 0.49065 3.87597
79 4ANW O92 0.001035 0.47831 3.87597
80 4UWH JXM 0.0001206 0.47262 3.87597
81 5JDA AMP 0.001932 0.45147 3.87597
82 4E1Z 0MX 0.00007402 0.43718 3.87597
83 2X2M X2M 0.000005503 0.57427 4.26357
84 2OFV 242 0.00003983 0.55467 4.26357
85 1W2D ADP 0.00001149 0.53832 4.26357
86 1ZY5 ANP 0.00002369 0.53301 4.26357
87 3UIM ANP 0.00004811 0.52106 4.26357
88 1TZD ADP 0.0000004496 0.51888 4.26357
89 3ETH ATP 0.0002833 0.49091 4.26357
90 3VPD ANP 0.0003781 0.4848 4.26357
91 2QK4 ATP 0.0004194 0.4591 4.26357
92 1M0W ANP 0.003795 0.42579 4.26357
93 1W2D 4IP 0.00005946 0.41086 4.26357
94 5USZ SKE 0.00008858 0.40803 4.26357
95 1S68 AMP 0.004484 0.40842 4.41767
96 5CEO 50D 0.000003852 0.57358 4.65116
97 3HZT J60 0.00001766 0.52963 4.65116
98 4IX4 ADP 0.0001617 0.50057 4.65116
99 3DNT ATP 0.002423 0.44906 4.65116
100 5IGI ZIT 0.01216 0.42967 4.65116
101 5IGI GMP 0.0116 0.42967 4.65116
102 4E93 GUI 0.00001279 0.4056 4.65116
103 3IDB ANP 0.000004065 0.58317 4.96894
104 5HES 032 0.000003116 0.5863 5.03876
105 3E7O 35F 0.0001378 0.52105 5.03876
106 5AWM ANP 0.00007103 0.50145 5.03876
107 3PTG 932 0.00009485 0.48958 5.03876
108 4IZY 1J2 0.000006739 0.4762 5.03876
109 5DXT 5H5 0.0005462 0.4728 5.03876
110 2WU6 DKI 0.00000733 0.46599 5.03876
111 4UX9 ANP 0.00002502 0.46264 5.03876
112 4AUA 4AU 0.0001465 0.46108 5.03876
113 2VPQ ANP 0.002958 0.44307 5.03876
114 3TTI KBI 0.00008231 0.4037 5.03876
115 2A19 ANP 0.00001061 0.53995 5.14286
116 1CM8 ANP 0.000006074 0.56115 5.42636
117 3LXN MI1 0.00001401 0.55204 5.42636
118 5EFQ ADP 0.00001856 0.54088 5.42636
119 4OAV ACP 0.00002202 0.53453 5.42636
120 1OUK 084 0.0009514 0.52681 5.42636
121 4XLI 1N1 0.000003528 0.52066 5.42636
122 5EOB 5QQ 0.0004249 0.51985 5.42636
123 2R85 AMP 0.0003663 0.49965 5.42636
124 3I0O ADP 0.00009702 0.49514 5.42636
125 4K33 ACP 0.0001913 0.49475 5.42636
126 4BKJ STI 0.0003557 0.49193 5.42636
127 2R7K AMZ 0.0005475 0.48775 5.42636
128 4LOO SB4 0.0005959 0.46872 5.42636
129 3ALN ANP 0.00005113 0.44683 5.42636
130 3GC8 B45 0.00005401 0.43904 5.42636
131 2HGS ADP 0.003799 0.43774 5.42636
132 1EHI ADP 0.004891 0.42689 5.42636
133 3KMW ATP 0.002245 0.41066 5.42636
134 4ASE AV9 0.000004106 0.59201 5.81395
135 2QCS ANP 0.000005218 0.58471 5.81395
136 5GZ9 ANP 0.00001253 0.55924 5.81395
137 1BYG STU 0.000007057 0.55495 5.81395
138 4NST ADP 0.00001758 0.54201 5.81395
139 2AQX ATP 0.00006705 0.52139 5.81395
140 4FG8 ATP 0.00007756 0.51603 5.81395
141 5MJA 7O3 0.00005213 0.51388 5.81395
142 3V4S ATP 0.0002636 0.49243 5.81395
143 1JPA ANP 0.00000001895 0.48624 5.81395
144 3V4S ADP 0.001307 0.47717 5.81395
145 5T8O 76Z 0.00001879 0.4675 5.81395
146 4CSV STI 0.0001124 0.422 5.81395
147 2A1L PCW 0.03817 0.40921 5.81395
148 1VJY 460 0.00001211 0.40676 5.81395
149 3VHE 42Q 0.00002887 0.40508 5.81395
150 2GQS ADP 0.01147 0.40509 5.90717
151 4BTK DTQ 0.000001115 0.59937 6.20155
152 4OCV ANP 0.00003939 0.52781 6.20155
153 4YLL 4E3 0.0001317 0.50924 6.20155
154 5EKO N17 0.0002708 0.49392 6.20155
155 1GSA ADP 0.0003218 0.49025 6.20155
156 2Q4W FAD 0.02256 0.4137 6.20155
157 3PP0 03Q 0.00005933 0.41355 6.20155
158 1ZOA 140 0.04224 0.40055 6.20155
159 5UR1 YY9 0.0000493 0.55824 6.58915
160 1XJD STU 0.0000008287 0.52428 6.58915
161 5X8I SQZ 0.000001664 0.52251 6.58915
162 3C1X CKK 0.000574 0.47597 6.58915
163 5U6C 7YS 0.00001229 0.46598 6.58915
164 4I6H 1C8 0.00006381 0.46094 6.58915
165 4GJ3 0XP 0.000003097 0.60416 6.97674
166 5MY8 RXZ 0.00001669 0.55757 6.97674
167 5DA3 58V 0.00002443 0.52305 6.97674
168 3VOT ADP 0.0001584 0.48522 6.97674
169 5H2U 1N1 0.00002157 0.47838 6.97674
170 5DZT AMP 0.0004056 0.44354 6.97674
171 4EWH T77 0.00001529 0.42873 6.97674
172 5TA6 79D 0.00005087 0.40941 6.97674
173 2WEL K88 0.0001115 0.46502 7.33333
174 2PYW ADP 0.00000002198 0.68788 7.36434
175 1IOW PHY 0.004442 0.44877 7.36434
176 4J7Q B7N 0.02626 0.41028 7.36434
177 5K2M ADP 0.0005121 0.48228 7.54717
178 4XH0 ADP 0.000003824 0.58423 7.75194
179 4IDT T28 0.00003222 0.48951 7.75194
180 3SXS PP2 0.000008386 0.47578 7.75194
181 2Y6O 1N1 0.000003904 0.47574 7.75194
182 3PVW QRX 0.00002441 0.43102 8.10811
183 2F2U M77 0.0000003154 0.6111 8.13953
184 4AXD ANP 0.00003763 0.55888 8.13953
185 3UDZ ADP 0.00001024 0.55601 8.13953
186 5FI4 5XV 0.0006749 0.47638 8.13953
187 5DBX ANP 0.0007009 0.45789 8.13953
188 2YW2 ATP 0.0001088 0.43941 8.13953
189 2VQD AP2 0.01115 0.4114 8.40517
190 2GQR ADP 0.007733 0.41329 8.43882
191 4O4F ATP 0.0001779 0.40815 8.46774
192 4O4F IHP 0.000196 0.40012 8.46774
193 5LXC 7AA 0.0000004767 0.61029 8.52713
194 5JFS 6K0 0.00003601 0.56268 8.52713
195 3BU5 ATP 0.00001799 0.54152 8.52713
196 1U5R ATP 0.00001371 0.49885 8.52713
197 5TDF ADP 0.00386 0.43378 8.52713
198 4ZGP ADP 0.003858 0.40183 8.52713
199 4OCJ NDG 0.0002508 0.51651 8.91473
200 3H9R TAK 0.0002264 0.47012 8.91473
201 4YZC STU 0.00008232 0.54 9.30233
202 2WEI VGG 0.0001776 0.4887 9.30233
203 3IGO ANP 0.000006342 0.47316 9.30233
204 2IO8 ADP 0.00461 0.4353 9.30233
205 4L9I 8PR 0.002913 0.40877 9.30233
206 5UKL SIX 0.003132 0.44835 9.67742
207 4AU8 Z3R 0.000009524 0.54212 9.68992
208 1PHK ATP 0.00007575 0.51413 9.68992
209 3GNI ATP 0.0005753 0.41132 9.68992
210 3EKK GS2 0.000004627 0.40082 9.68992
211 3FHI ANP 0.00000851 0.57417 9.74026
212 3RI1 3RH 0.00003091 0.54637 10.0775
213 2PVF ACP 0.00005792 0.51454 10.0775
214 4D2S DYK 0.00007484 0.50351 10.0775
215 3HMO STU 0.00008165 0.46786 10.0775
216 5VZ0 ADP 0.0006531 0.46445 10.0775
217 3SLS ANP 0.00004294 0.44399 10.4651
218 2OO8 RAJ 0.00369 0.43659 10.4651
219 5JGA 6KC 0.00001132 0.41672 10.4651
220 2XMY CDK 0.0001539 0.55142 10.8527
221 5VC5 96M 0.0000511 0.53744 10.8527
222 4CFU 2WC 0.000004838 0.5267 10.8527
223 4BCQ TJF 0.00002324 0.52407 10.8527
224 4BCN T9N 0.00002119 0.51339 10.8527
225 5LMK 6ZK 0.00005402 0.51315 10.8527
226 1V0O INR 0.00001195 0.48191 10.8527
227 4BCM T7Z 0.00009499 0.47984 10.8527
228 5UOX 8GY 0.00001965 0.46169 10.8527
229 3K5I ADP 0.0004852 0.4162 10.8527
230 2ZV2 609 0.0000008094 0.59203 11.2403
231 3GC0 AMP 0.0001429 0.49032 11.2403
232 4LO2 GAL BGC 0.008107 0.4115 11.2403
233 4OUJ LBT 0.002714 0.44082 11.6279
234 5CKW ANP 0.000003384 0.56307 12.0155
235 5JKG 6LF 0.0003626 0.50828 12.0155
236 3TDV GDP 0.0002527 0.44139 12.0155
237 5HX8 66P 0.00003395 0.43213 12.0155
238 3GQI ACP 0.00008952 0.50815 12.3894
239 5IQD RIO 0.0002181 0.51963 12.4031
240 5IQD GNP 0.0002054 0.51963 12.4031
241 2YRX AMP 0.00000595 0.5124 12.7907
242 1U59 STU 0.000005884 0.50639 12.7907
243 5C4L 4XR 0.000624 0.48798 12.7907
244 5C4L SIS 0.01612 0.41662 12.7907
245 3SRV S19 0.0000005851 0.60952 13.1783
246 4F4P 0SB 0.00002079 0.5938 13.1783
247 4FL3 ANP 0.000003198 0.48034 13.1783
248 1FDQ HXA 0.02979 0.40059 13.7405
249 4Q5H ANP 0.0000768 0.46028 13.7931
250 1UNH IXM 0.00001269 0.53971 13.9535
251 1PK8 ATP 0.0006719 0.47828 14.3411
252 4Y85 499 0.0004597 0.43966 14.3411
253 1T36 ADP 0.004743 0.43935 15.5039
254 4AZW ATP 0.0001191 0.50701 16.6667
255 4AZT LY2 0.0002211 0.47846 16.6667
256 4Y93 746 0.00006726 0.4153 17.4419
257 4CYI ATP 0.00002529 0.5396 17.8295
258 3HAV ATP 0.00007323 0.47192 17.8295
259 5FBN 5WF 0.00001437 0.5757 18.6047
260 4KBA 1QM 0.000001586 0.45572 18.6047
261 4XYM A12 0.001354 0.40483 18.6957
262 2BKK ADP 0.00032 0.47388 18.9922
263 2HK5 1BM 0.00004279 0.52854 19.3798
264 3VRY B43 0.000008351 0.44818 19.3798
265 3O0G 3O0 0.000009096 0.5528 20.1342
266 3SXF BK5 0.0000551 0.54595 20.155
267 2CSN CKI 0.0000009156 0.62221 21.7054
268 2UYN 2KT 0.00683 0.42151 22.4806
269 4WW7 AMP 0.000008429 0.56525 22.8682
270 3VPB ADP 0.00007071 0.42185 23.2143
271 5HQ0 LZ9 0.000001954 0.49783 34.5238
272 4GYI ADP 0.000003324 0.54795 38.3721
273 1TQP ATP 0.000002954 0.4594 45.3488
Pocket No.: 2; Query (leader) PDB : 3RE4; Ligand: TO1; Similar sites found: 48
This union binding pocket(no: 2) in the query (biounit: 3re4.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CP9 GAL CN8 0.01992 0.40185 None
2 5AIG VPR 0.01674 0.40131 None
3 4N14 WR7 0.003855 0.44838 1.16279
4 5NCY 8TK 0.00004102 0.42646 2.32558
5 4WB7 ATP 0.000001875 0.4305 2.71318
6 3JRS A8S 0.007512 0.40948 2.88462
7 2YG2 S1P 0.009805 0.40587 2.90698
8 3KDJ A8S 0.005676 0.41132 2.9703
9 1INN MET 0.01808 0.40847 3.01205
10 1IA9 ANP 0.0004387 0.44271 3.10078
11 2HFU MEV 0.009273 0.4212 3.10078
12 4OMJ 2TX 0.02057 0.40299 3.10078
13 5JNN 6LM 0.01197 0.40347 3.68421
14 4WNK 453 0.000008809 0.45089 3.87597
15 3PDT ADP 0.000797 0.44986 3.87597
16 4ZS4 ATP 0.0005397 0.43909 3.87597
17 4LH7 1X8 0.009245 0.41069 3.87597
18 1ULE GLA GAL NAG 0.005816 0.4279 4
19 2Q7D ANP 0.0005239 0.4101 4.26357
20 5BYZ 4WE 0.000141 0.40932 4.26357
21 3ORQ ADP 0.002502 0.40813 4.26357
22 5VE5 GSH 0.008993 0.41015 4.65116
23 3OJI PYV 0.006521 0.41048 4.7619
24 4EKQ NPO 0.002178 0.41493 4.81283
25 1OPK P16 0.00005987 0.41107 5.03876
26 4WVW SLT 0.009336 0.4213 5.55556
27 4AG8 AXI 0.00001921 0.40551 5.81395
28 5V1B 8UY 0.008748 0.41991 6.66667
29 1I7L ATP 0.0004191 0.41978 7.75194
30 5ML3 DL3 0.02701 0.40151 8.05369
31 4CRL C1I 0.000004966 0.43339 8.13953
32 4PU5 ANP 0.0003927 0.42749 8.13953
33 3PQB VGP 0.00702 0.41081 8.13953
34 4QDC ASD 0.007473 0.40195 8.13953
35 3IES M24 0.009444 0.42146 8.91473
36 3VMG 9CA 0.002349 0.43313 9.68992
37 5N87 N66 0.0000365 0.40555 10.0775
38 5T7I LAT NAG GAL 0.007546 0.42566 10.3226
39 5NKB 8ZT 0.000001862 0.41351 10.4651
40 2CFM AMP 0.005086 0.42198 10.8527
41 4P5Z Q7M 0.000008923 0.40671 10.8527
42 3AB4 THR 0.01522 0.40335 12.3596
43 5LXT ACP 0.000324 0.4308 13.2867
44 5HCY 60D 0.000004576 0.40122 14.7287
45 4QMN DB8 0.00001077 0.42396 17.0543
46 1OGX EQU 0.004356 0.40754 18.3206
47 3TM0 ANP 0.00001672 0.42213 18.9922
48 3TM0 B31 0.00001815 0.41611 18.9922
Feedback