Receptor
PDB id Resolution Class Description Source Keywords
3UH0 2 Å EC: 6.1.1.3 CRYSTAL STRUCTURE OF THE YEAST MITOCHONDRIAL THREONYL-TRNA S (MST1) IN COMPLEX WITH THREONYL SULFAMOYL ADENYLATE SACCHAROMYCES CEREVISIAE THREONYL-TRNA SYNTHETASE TRNA THREONINE TRNA THREONYL ADETHREONYL SULFAMOYL ADENYLATE AMINOACYL-TRNA SYNTHETASE CLALIGASE
Ref.: YEAST MITOCHONDRIAL THREONYL-TRNA SYNTHETASE RECOGN ISOACCEPTORS BY DISTINCT MECHANISMS AND PROMOTES CU REASSIGNMENT. PROC.NATL.ACAD.SCI.USA V. 109 3281 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:463;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
TSB A:1002;
Valid;
none;
submit data
447.424 C14 H21 N7 O8 S C[C@H...
ZN A:1;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UH0 2 Å EC: 6.1.1.3 CRYSTAL STRUCTURE OF THE YEAST MITOCHONDRIAL THREONYL-TRNA S (MST1) IN COMPLEX WITH THREONYL SULFAMOYL ADENYLATE SACCHAROMYCES CEREVISIAE THREONYL-TRNA SYNTHETASE TRNA THREONINE TRNA THREONYL ADETHREONYL SULFAMOYL ADENYLATE AMINOACYL-TRNA SYNTHETASE CLALIGASE
Ref.: YEAST MITOCHONDRIAL THREONYL-TRNA SYNTHETASE RECOGN ISOACCEPTORS BY DISTINCT MECHANISMS AND PROMOTES CU REASSIGNMENT. PROC.NATL.ACAD.SCI.USA V. 109 3281 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3UH0 - TSB C14 H21 N7 O8 S C[C@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3UH0 - TSB C14 H21 N7 O8 S C[C@H]([C@....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HWS Ki = 0.8 nM 1B3 C18 H18 Cl N5 O4 S C[C@H]([C@....
2 4P3P Ki = 4 nM 2CR C28 H43 N O6 C[C@H]1C[C....
3 7CBI - FQU C17 H21 Br Cl N3 O4 C[C@H]([C@....
4 6L2Q Kd = 1.36 uM E4O C16 H18 Cl2 N4 O3 C[C@H]([C@....
5 7CBH - FQR C16 H17 Br Cl N3 O4 C[C@H]([C@....
6 7CBG ic50 = 0.5 uM FQL C17 H20 Cl2 N4 O3 C[C@H]([C@....
7 4HWP Ki = 17.2 nM X16 C19 H21 N5 O4 S Cc1nc2cc(c....
8 4HWO Ki = 2.9 nM 409 C18 H19 N5 O4 S C[C@H]([C@....
9 4HWR Ki = 182 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
10 1EVL - TSB C14 H21 N7 O8 S C[C@H]([C@....
11 1FYF - SSA C13 H19 N7 O8 S c1nc(c2c(n....
12 1EVK - THR C4 H9 N O3 C[C@H]([C@....
13 3UH0 - TSB C14 H21 N7 O8 S C[C@H]([C@....
14 4HWT Ki > 50000 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TSB; Similar ligands found: 305
No: Ligand ECFP6 Tc MDL keys Tc
1 TSB 1 1
2 VMS 0.865854 0.963855
3 54H 0.865854 0.963855
4 A5A 0.841463 0.987654
5 52H 0.8 0.952381
6 LSS 0.793103 0.930233
7 53H 0.790698 0.952381
8 SSA 0.788235 0.952381
9 5CA 0.770115 0.952381
10 DSZ 0.752809 0.952381
11 NVA LMS 0.744444 0.91954
12 NSS 0.733333 0.952381
13 KAA 0.728261 0.897727
14 GSU 0.728261 0.929412
15 G5A 0.72093 0.929412
16 YSA 0.690722 0.929412
17 5AS 0.690476 0.929412
18 8X1 0.673913 0.897727
19 8PZ 0.646465 0.952381
20 P5A 0.639175 0.88764
21 LMS 0.638554 0.962963
22 WSA 0.638095 0.940476
23 8QN 0.631579 0.831325
24 B1U 0.623762 0.877778
25 5AL 0.612903 0.831325
26 SON 0.588889 0.790698
27 QA7 0.587629 0.802326
28 8Q2 0.587156 0.91954
29 4YB 0.584906 0.908046
30 TXA 0.584158 0.833333
31 AMP 0.581395 0.795181
32 A 0.581395 0.795181
33 LEU LMS 0.58 0.853933
34 45A 0.579545 0.797619
35 ABM 0.579545 0.797619
36 A3T 0.576087 0.756098
37 AMP MG 0.574713 0.783133
38 8LQ 0.571429 0.811765
39 AHX 0.57 0.804598
40 8LH 0.56701 0.811765
41 BA3 0.566667 0.819277
42 9ZD 0.565657 0.813953
43 9ZA 0.565657 0.813953
44 CA0 0.565217 0.821429
45 649 0.563636 0.88764
46 8LE 0.5625 0.802326
47 A2D 0.561798 0.819277
48 AP5 0.56044 0.819277
49 B4P 0.56044 0.819277
50 KG4 0.55914 0.821429
51 SRA 0.556818 0.821429
52 DAL AMP 0.555556 0.809524
53 AN2 0.554348 0.831325
54 SRP 0.55102 0.790698
55 AP2 0.549451 0.790698
56 A12 0.549451 0.790698
57 M33 0.548387 0.831325
58 ADX 0.548387 0.939024
59 AU1 0.548387 0.821429
60 V2G 0.546392 0.784091
61 PAJ 0.544554 0.795455
62 ADP 0.543478 0.819277
63 5X8 0.542553 0.705882
64 3DH 0.54023 0.714286
65 9K8 0.538462 0.795699
66 ADP MG 0.537634 0.795181
67 AT4 0.537634 0.833333
68 ADP BEF 0.537634 0.795181
69 5FA 0.536842 0.819277
70 AQP 0.536842 0.819277
71 PRX 0.536842 0.77907
72 GAP 0.536082 0.77907
73 AOC 0.533333 0.714286
74 XAH 0.53271 0.758242
75 48N 0.531532 0.804598
76 XYA 0.530864 0.731707
77 RAB 0.530864 0.731707
78 ADN 0.530864 0.731707
79 5CD 0.53012 0.698795
80 AMO 0.529412 0.811765
81 SLU 0.529412 0.918605
82 HEJ 0.526316 0.819277
83 ACP 0.526316 0.8
84 ATP 0.526316 0.819277
85 50T 0.526316 0.788235
86 NB8 0.52381 0.804598
87 PTJ 0.52381 0.784091
88 ME8 0.52381 0.777778
89 APC 0.520833 0.790698
90 APR 0.520833 0.819277
91 AR6 0.520833 0.819277
92 ANP 0.520408 0.821429
93 5N5 0.518072 0.710843
94 AGS 0.515464 0.845238
95 ATP MG 0.515464 0.795181
96 ADV 0.515464 0.790698
97 ADP PO3 0.515464 0.795181
98 AD9 0.515464 0.8
99 RBY 0.515464 0.790698
100 APC MG 0.515464 0.776471
101 SA8 0.515464 0.659341
102 4AD 0.514563 0.802326
103 LAD 0.514286 0.755556
104 A4D 0.511905 0.731707
105 EP4 0.511628 0.678161
106 BEF ADP 0.510204 0.776471
107 ANP MG 0.51 0.809524
108 JNT 0.509615 0.8
109 DLL 0.509615 0.809524
110 M2T 0.505747 0.701149
111 DTA 0.505747 0.72619
112 ACQ 0.50505 0.8
113 TAT 0.50505 0.833333
114 T99 0.50505 0.833333
115 OOB 0.504854 0.809524
116 QXP 0.504854 0.872093
117 3UK 0.504762 0.8
118 OAD 0.504762 0.843373
119 7MD 0.504505 0.777778
120 MTA 0.5 0.714286
121 FA5 0.495413 0.790698
122 3OD 0.495327 0.843373
123 1ZZ 0.495327 0.758242
124 FYA 0.495327 0.767442
125 00A 0.495238 0.772727
126 MAP 0.495146 0.802326
127 A22 0.495146 0.809524
128 ALF ADP 0.49505 0.741573
129 ATF 0.49505 0.790698
130 VO4 ADP 0.49505 0.77907
131 SAH 0.494949 0.689655
132 H1Q 0.494845 0.785714
133 SFG 0.494845 0.674419
134 NWW 0.494118 0.679012
135 YLP 0.491228 0.741935
136 MYR AMP 0.490741 0.73913
137 9X8 0.490566 0.845238
138 25A 0.490385 0.797619
139 5SV 0.490385 0.744444
140 6YZ 0.490196 0.8
141 SMM 0.490196 0.677419
142 S7M 0.490196 0.681319
143 SAM 0.49 0.681319
144 S4M 0.489362 0.642105
145 6RE 0.48913 0.648352
146 AMP DBH 0.486486 0.758621
147 9SN 0.486239 0.764045
148 B5V 0.485981 0.790698
149 WAQ 0.485981 0.772727
150 PR8 0.485981 0.747253
151 A1R 0.485714 0.772727
152 A3R 0.485714 0.772727
153 ADQ 0.485714 0.8
154 HQG 0.485437 0.809524
155 EEM 0.485149 0.645161
156 NEC 0.483871 0.690476
157 B5M 0.481818 0.802326
158 B5Y 0.481818 0.802326
159 JB6 0.481481 0.793103
160 SAI 0.48 0.662921
161 2VA 0.479592 0.738095
162 J7C 0.478723 0.655556
163 A3N 0.478723 0.686047
164 YLB 0.478632 0.741935
165 YLC 0.478632 0.758242
166 7MC 0.478632 0.78022
167 GA7 0.477876 0.790698
168 ARG AMP 0.477876 0.712766
169 ADP BMA 0.476636 0.77907
170 QXG 0.476636 0.862069
171 OZV 0.47619 0.819277
172 A7D 0.474227 0.697674
173 A3S 0.474227 0.72619
174 TAD 0.473684 0.795455
175 GJV 0.473684 0.641304
176 NWQ 0.472527 0.682927
177 R2V 0.472222 0.872093
178 0UM 0.471698 0.652174
179 F2R 0.471074 0.741935
180 TYM 0.470085 0.790698
181 AF3 ADP 3PG 0.470085 0.736264
182 ALF ADP 3PG 0.470085 0.736264
183 LAQ 0.469565 0.777778
184 7C5 0.469027 0.715909
185 MAO 0.46875 0.706522
186 KMQ 0.468468 0.811765
187 DSH 0.468085 0.655556
188 BIS 0.46789 0.772727
189 SXZ 0.46789 0.681319
190 COD 0.467213 0.755319
191 LPA AMP 0.465517 0.758242
192 SO8 0.465347 0.729412
193 25L 0.463636 0.809524
194 RRW 0.463636 0.896552
195 K15 0.462963 0.638298
196 AYB 0.46281 0.734043
197 ZAS 0.462366 0.689655
198 GTA 0.46087 0.777778
199 DQV 0.46087 0.831325
200 4UV 0.460177 0.781609
201 J4G 0.458716 0.781609
202 RUZ 0.457944 0.928571
203 TXE 0.457627 0.793103
204 OMR 0.457627 0.769231
205 AHZ 0.456897 0.758242
206 YLA 0.454545 0.723404
207 MHZ 0.454545 0.652632
208 AP0 0.453782 0.784091
209 62X 0.453704 0.625
210 A3G 0.452632 0.717647
211 N5O 0.452632 0.686047
212 5AD 0.452381 0.666667
213 AFH 0.452174 0.755556
214 4UU 0.452174 0.781609
215 3AM 0.451613 0.761905
216 4UW 0.449153 0.775281
217 TXD 0.449153 0.793103
218 DND 0.449153 0.811765
219 NAX 0.449153 0.766667
220 6V0 0.449153 0.784091
221 IOT 0.446281 0.715789
222 7D5 0.445652 0.724138
223 G3A 0.443478 0.784091
224 EO7 0.443299 0.917647
225 N5A 0.443299 0.662791
226 ATP A A A 0.442478 0.785714
227 ATP A 0.442478 0.785714
228 NAD TDB 0.441667 0.797619
229 NAD IBO 0.441667 0.797619
230 L3W 0.441667 0.811765
231 KOY 0.440678 0.72093
232 G5P 0.439655 0.784091
233 AR6 AR6 0.439655 0.776471
234 CNA 0.439024 0.811765
235 A3P 0.438776 0.795181
236 A2P 0.438776 0.783133
237 RSN 0.4375 0.917647
238 YLY 0.4375 0.734043
239 UP5 0.436975 0.802326
240 NAI 0.436975 0.793103
241 VRT 0.436893 0.712644
242 A3D 0.436508 0.821429
243 GEK 0.435185 0.704545
244 V47 0.433962 0.702381
245 3NZ 0.432432 0.724138
246 Y3J 0.431818 0.630952
247 T5A 0.430894 0.76087
248 NAQ 0.430769 0.784091
249 7D7 0.430233 0.647059
250 BT5 0.428571 0.734043
251 6MZ 0.428571 0.785714
252 A5D 0.427184 0.72619
253 NVA 2AD 0.427184 0.704545
254 A4P 0.42623 0.726316
255 KYE 0.426087 0.631579
256 D3Y 0.425926 0.709302
257 2AM 0.425532 0.77381
258 80F 0.425197 0.76087
259 EU9 0.425 0.677083
260 KB1 0.424779 0.634409
261 KXW 0.423729 0.641304
262 KH3 0.423729 0.631579
263 FB0 0.423358 0.714286
264 S8M 0.422018 0.704545
265 NAD 0.420635 0.809524
266 AMP NAD 0.420635 0.788235
267 HZ2 0.420168 0.663043
268 K2K 0.419643 0.648352
269 ADJ 0.419355 0.731183
270 NX8 0.419048 0.648352
271 6IA 0.419048 0.717391
272 V3L 0.419048 0.797619
273 594 0.418605 0.8125
274 4TC 0.418033 0.784091
275 UPA 0.418033 0.793103
276 2A5 0.417476 0.758621
277 K3K 0.417391 0.701149
278 N0B 0.416667 0.723404
279 PPS 0.415094 0.915663
280 AAT 0.415094 0.641304
281 7D3 0.414141 0.747126
282 ATR 0.413462 0.795181
283 PAP 0.413462 0.807229
284 HY8 0.413223 0.663043
285 KY2 0.412844 0.62766
286 OVE 0.412371 0.788235
287 NAE 0.412214 0.802326
288 D4F 0.412214 0.758242
289 RRB 0.411765 0.895349
290 7D4 0.411765 0.747126
291 2SA 0.411215 0.790698
292 NAJ PZO 0.410853 0.764045
293 K3E 0.410256 0.693182
294 4TA 0.409449 0.731183
295 BTX 0.409449 0.741935
296 139 0.408 0.766667
297 IXN 0.407407 0.84375
298 DZD 0.40625 0.775281
299 J1D 0.40625 0.708738
300 KYB 0.405405 0.62766
301 U4Y 0.404959 0.685393
302 BS5 0.404762 0.797872
303 590 0.404412 0.822917
304 NWZ 0.403846 0.637363
305 A2R 0.40367 0.809524
Similar Ligands (3D)
Ligand no: 1; Ligand: TSB; Similar ligands found: 6
No: Ligand Similarity coefficient
1 FZT 0.9153
2 FZQ 0.9036
3 FZK 0.8995
4 GNP 0.8826
5 3AT 0.8784
6 GDP 0.8674
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UH0; Ligand: TSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3uh0.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UH0; Ligand: TSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3uh0.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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