Receptor
PDB id Resolution Class Description Source Keywords
5OJN 1.8 Å EC: 3.5.1.- SIRTUIN 4 FROM XENOPUS TROPICALIS IN COMPLEX WITH THIOACETYL RIBOSE XENOPUS TROPICALIS SIRTUIN SIRT4 DEACYLASE MITOCHONDRIA SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE MITOCHONDRIAL DEACYLASE S REVEAL ISOFORM-SPECIFIC ACYL RECOGNITION AND REGULA FEATURES. NAT COMMUN V. 8 1513 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
9X8 A:402;
Valid;
none;
submit data
617.418 C17 H25 N5 O14 P2 S CC(=S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OJ7 1.58 Å EC: 3.5.1.- SIRTUIN 4 ORTHOLOGUE FROM XENOPUS TROPICALIS IN COMPLEX WITH RIBOSE XENOPUS TROPICALIS SIRT4 DEACYLASE POSTTRANSLATIONAL MODIFICATION HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE MITOCHONDRIAL DEACYLASE S REVEAL ISOFORM-SPECIFIC ACYL RECOGNITION AND REGULA FEATURES. NAT COMMUN V. 8 1513 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 5OJN - 9X8 C17 H25 N5 O14 P2 S CC(=S)O[C@....
2 5OJ7 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 5OJN - 9X8 C17 H25 N5 O14 P2 S CC(=S)O[C@....
2 5OJ7 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5OJN - 9X8 C17 H25 N5 O14 P2 S CC(=S)O[C@....
2 5OJ7 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9X8; Similar ligands found: 360
No: Ligand ECFP6 Tc MDL keys Tc
1 9X8 1 1
2 OAD 0.862069 0.946667
3 A2D 0.765432 0.92
4 AR6 0.744186 0.945946
5 APR 0.744186 0.945946
6 OMR 0.742574 0.855422
7 3OD 0.726316 0.946667
8 BA3 0.72619 0.92
9 AP5 0.717647 0.92
10 B4P 0.717647 0.92
11 SAP 0.715909 0.947368
12 AGS 0.715909 0.947368
13 AN2 0.709302 0.907895
14 M33 0.701149 0.933333
15 ADP 0.697674 0.92
16 ATP 0.693182 0.92
17 HEJ 0.693182 0.92
18 AT4 0.689655 0.934211
19 5FA 0.685393 0.92
20 AQP 0.685393 0.92
21 A22 0.680851 0.907895
22 AD9 0.677778 0.896104
23 ACP 0.674157 0.896104
24 CA0 0.662921 0.921053
25 KG4 0.655556 0.921053
26 HQG 0.652632 0.933333
27 A1R 0.649485 0.8625
28 PRX 0.648352 0.871795
29 AMP 0.647059 0.893333
30 A 0.647059 0.893333
31 ANP 0.645161 0.896104
32 ACQ 0.645161 0.896104
33 ADX 0.644444 0.876543
34 ABM 0.643678 0.894737
35 45A 0.643678 0.894737
36 SRA 0.639535 0.921053
37 8LE 0.638298 0.897436
38 5AL 0.638298 0.933333
39 50T 0.637363 0.883117
40 A3R 0.632653 0.8625
41 ADQ 0.632653 0.921053
42 ATF 0.631579 0.884615
43 6YZ 0.625 0.896104
44 8LH 0.625 0.909091
45 25L 0.617647 0.907895
46 ADP MG 0.615385 0.893333
47 8LQ 0.612245 0.909091
48 A12 0.611111 0.884615
49 AP2 0.611111 0.884615
50 TAT 0.610526 0.934211
51 T99 0.610526 0.934211
52 SRP 0.608247 0.884615
53 RBY 0.606383 0.909091
54 ADV 0.606383 0.909091
55 8QN 0.606061 0.933333
56 25A 0.606061 0.894737
57 4AD 0.6 0.897436
58 PAJ 0.6 0.8875
59 APC 0.595745 0.884615
60 00A 0.594059 0.8625
61 BIS 0.592233 0.8625
62 AU1 0.591398 0.896104
63 5SV 0.59 0.829268
64 OOB 0.59 0.907895
65 ADP PO3 0.589474 0.893333
66 ATP MG 0.589474 0.893333
67 A2R 0.585859 0.933333
68 AMO 0.584158 0.909091
69 PR8 0.582524 0.831325
70 48N 0.581818 0.898734
71 MAP 0.58 0.873418
72 DAL AMP 0.58 0.907895
73 DLL 0.578431 0.907895
74 AHX 0.578431 0.851852
75 DQV 0.577982 0.907895
76 GAP 0.57732 0.871795
77 ME8 0.576923 0.865854
78 TXA 0.576923 0.934211
79 1ZZ 0.576923 0.843373
80 PTJ 0.576923 0.875
81 9ZA 0.574257 0.886076
82 OZV 0.574257 0.92
83 9ZD 0.574257 0.886076
84 APC MG 0.572917 0.87013
85 3UK 0.572816 0.896104
86 F2R 0.568965 0.823529
87 B5V 0.567308 0.884615
88 WAQ 0.567308 0.8625
89 LAD 0.567308 0.841463
90 9SN 0.566038 0.851852
91 ALF ADP 0.565657 0.82716
92 ADP ALF 0.565657 0.82716
93 SON 0.56383 0.884615
94 GTA 0.563636 0.843373
95 NAI 0.5625 0.8625
96 NXX 0.5625 0.909091
97 NAX 0.5625 0.831325
98 6V0 0.5625 0.851852
99 DND 0.5625 0.909091
100 TXD 0.5625 0.8625
101 NB8 0.561905 0.875
102 FYA 0.561905 0.858974
103 B5M 0.560748 0.897436
104 B5Y 0.560748 0.897436
105 VO4 ADP 0.56 0.883117
106 ADP VO4 0.56 0.883117
107 G3A 0.559633 0.851852
108 TXE 0.557522 0.8625
109 AFH 0.554545 0.864198
110 G5P 0.554545 0.851852
111 5AS 0.553191 0.804598
112 AP0 0.552632 0.875
113 COD 0.550847 0.816092
114 UP5 0.548673 0.873418
115 CNA 0.547009 0.884615
116 YAP 0.546296 0.873418
117 FA5 0.546296 0.884615
118 ADP BMA 0.542857 0.896104
119 XAH 0.541284 0.8
120 ATR 0.540816 0.893333
121 GA7 0.540541 0.884615
122 UPA 0.53913 0.8625
123 T5A 0.538462 0.823529
124 LMS 0.538462 0.831325
125 4UV 0.536364 0.873418
126 LAQ 0.530973 0.865854
127 A3D 0.528926 0.896104
128 NA7 0.528302 0.884615
129 MYR AMP 0.527778 0.821429
130 4UU 0.526786 0.873418
131 YLP 0.526316 0.823529
132 YLB 0.525862 0.823529
133 4TC 0.525862 0.851852
134 ADJ 0.525424 0.833333
135 139 0.525424 0.831325
136 PAP 0.525253 0.906667
137 ADN 0.52381 0.8
138 RAB 0.52381 0.8
139 XYA 0.52381 0.8
140 A A 0.523364 0.87013
141 4UW 0.521739 0.864198
142 A4P 0.521368 0.784091
143 JB6 0.518519 0.886076
144 ATP A A A 0.518182 0.881579
145 ATP A 0.518182 0.881579
146 AHZ 0.517544 0.865854
147 80F 0.516393 0.86747
148 2A5 0.515152 0.848101
149 AR6 AR6 0.513274 0.894737
150 YLC 0.512821 0.843373
151 NAD 0.512397 0.883117
152 NAE 0.512 0.873418
153 AOC 0.510638 0.779221
154 7D4 0.510204 0.835443
155 ITT 0.510204 0.868421
156 TYR AMP 0.508929 0.85
157 NAQ 0.507937 0.851852
158 EAD 0.507812 0.853659
159 FB0 0.507576 0.769231
160 EP4 0.505618 0.7375
161 TYM 0.504274 0.884615
162 IOT 0.504202 0.793103
163 ARG AMP 0.5 0.790698
164 7D3 0.5 0.835443
165 BT5 0.495935 0.835294
166 AYB 0.495868 0.813953
167 6AD 0.495146 0.911392
168 A2P 0.494845 0.88
169 A3P 0.494845 0.893333
170 5N5 0.494253 0.776316
171 P1H 0.492424 0.833333
172 TSB 0.490566 0.845238
173 A5A 0.490385 0.833333
174 G5A 0.490196 0.784091
175 HFD 0.490196 0.873418
176 JSQ 0.490196 0.873418
177 5CD 0.488636 0.763158
178 A4D 0.488636 0.8
179 BTX 0.487805 0.823529
180 YLA 0.487603 0.802326
181 LPA AMP 0.487179 0.843373
182 AVV 0.485981 0.851852
183 3DH 0.483871 0.779221
184 2AM 0.483871 0.868421
185 M2T 0.483516 0.740741
186 TAD 0.482759 0.8875
187 AMP DBH 0.482456 0.871795
188 NSS 0.481481 0.804598
189 54H 0.481132 0.813953
190 52H 0.481132 0.804598
191 VMS 0.481132 0.813953
192 PPS 0.480769 0.853659
193 ZID 0.48062 0.871795
194 ODP 0.479675 0.841463
195 NJP 0.479675 0.873418
196 AF3 ADP 3PG 0.478992 0.819277
197 3AM 0.478723 0.855263
198 MTA 0.478261 0.779221
199 ARU 0.477064 0.819277
200 NVA LMS 0.477064 0.777778
201 53H 0.476636 0.804598
202 H1Q 0.475248 0.857143
203 7MC 0.475 0.845238
204 6FA 0.474453 0.823529
205 7MD 0.474138 0.843373
206 7D5 0.473118 0.810127
207 LEU LMS 0.472727 0.777778
208 SSA 0.471698 0.804598
209 NZQ 0.471545 0.841463
210 3AT 0.471154 0.894737
211 V3L 0.471154 0.92
212 NDE 0.470149 0.860759
213 M24 0.46875 0.831325
214 6RE 0.46875 0.702381
215 YLY 0.46875 0.813953
216 OVE 0.46875 0.883117
217 LSS 0.46789 0.786517
218 FAD 0.467626 0.833333
219 SFD 0.467626 0.776596
220 FAS 0.467626 0.833333
221 DTA 0.467391 0.769231
222 FDA 0.467153 0.795455
223 62F 0.464789 0.843373
224 NAJ PZO 0.464567 0.807229
225 9K8 0.464286 0.777778
226 0WD 0.464 0.851852
227 4TA 0.464 0.790698
228 NPW 0.463415 0.821429
229 NDP 0.463415 0.851852
230 5CA 0.462963 0.804598
231 8X1 0.462963 0.758242
232 DZD 0.460317 0.841463
233 TXP 0.459677 0.851852
234 J7C 0.459184 0.710843
235 RFL 0.458333 0.804598
236 P5A 0.455357 0.75
237 6MZ 0.454545 0.881579
238 FNK 0.454545 0.769231
239 DSZ 0.454545 0.825581
240 S4M 0.454545 0.674157
241 NO7 0.453704 0.860759
242 NDC 0.452555 0.829268
243 AMP NAD 0.452381 0.883117
244 FAY 0.451389 0.843373
245 NAJ PYZ 0.450382 0.770115
246 MAO 0.45 0.744186
247 AV2 0.448598 0.846154
248 N0B 0.44697 0.802326
249 5X8 0.446602 0.769231
250 PO4 PO4 A A A A PO4 0.446429 0.855263
251 IMO 0.444444 0.855263
252 SMM 0.444444 0.712644
253 A3N 0.444444 0.746835
254 TAP 0.443609 0.910256
255 DTP 0.443396 0.835443
256 ZAS 0.443299 0.728395
257 GSU 0.442478 0.804598
258 KAA 0.442478 0.758242
259 7DT 0.442308 0.906667
260 U A 0.44186 0.839506
261 7DD 0.441176 0.906667
262 XNP 0.440945 0.809524
263 G A A A 0.440945 0.807229
264 NA0 0.440298 0.884615
265 GJV 0.44 0.694118
266 8PZ 0.439655 0.804598
267 ETB 0.438462 0.795455
268 DCA 0.438462 0.786517
269 SA8 0.438095 0.714286
270 9JJ 0.436242 0.821429
271 YSA 0.435897 0.784091
272 B1U 0.435897 0.741935
273 NEC 0.434343 0.730769
274 DSH 0.434343 0.710843
275 SAI 0.433962 0.719512
276 1DG 0.432836 0.851852
277 30N 0.432836 0.757895
278 Z5A 0.432836 0.764045
279 DG1 0.432836 0.851852
280 DAT 0.432692 0.835443
281 SFG 0.432692 0.734177
282 5AD 0.431818 0.72973
283 COA 0.431818 0.806818
284 0T1 0.431818 0.786517
285 S7M 0.431193 0.717647
286 P5F 0.430464 0.806818
287 SAM 0.429907 0.717647
288 J4G 0.429825 0.873418
289 A G 0.429688 0.817073
290 7L1 0.42963 0.8
291 RGT 0.42735 0.909091
292 ACO 0.426471 0.8
293 U A G G 0.426357 0.817073
294 AAT 0.425926 0.714286
295 EEM 0.425926 0.697674
296 NAP 0.425373 0.871795
297 F2N 0.424837 0.777778
298 LQJ 0.423729 0.87013
299 MHZ 0.423077 0.685393
300 COS 0.422222 0.788889
301 CAO 0.422222 0.78022
302 AMX 0.422222 0.795455
303 2MC 0.421429 0.774194
304 A A A 0.421053 0.858974
305 SAH 0.420561 0.75
306 A3G 0.42 0.759494
307 N01 0.419847 0.883117
308 GEK 0.419643 0.743902
309 SCO 0.419118 0.806818
310 CMX 0.419118 0.806818
311 1CZ 0.417808 0.840909
312 KGP 0.417266 0.752577
313 SOP 0.417266 0.788889
314 YZS 0.417266 0.752577
315 7C5 0.416667 0.777778
316 6IA 0.416667 0.797619
317 DDS 0.416667 0.810127
318 FAM 0.416058 0.769231
319 FCX 0.416058 0.78022
320 KOY 0.414634 0.78481
321 G1R 0.414414 0.8625
322 PUA 0.413534 0.819277
323 A7D 0.413462 0.759494
324 HAX 0.413043 0.769231
325 FA9 0.412903 0.823529
326 A U 0.412698 0.82716
327 A5D 0.411215 0.769231
328 NVA 2AD 0.411215 0.743902
329 GGZ 0.410714 0.829268
330 FYN 0.410072 0.806818
331 3KK 0.410072 0.808989
332 4YB 0.409836 0.786517
333 KGA 0.409722 0.731959
334 2SA 0.409091 0.884615
335 KGJ 0.408451 0.721649
336 WSA 0.408 0.793103
337 71V 0.407767 0.886076
338 NMN AMP PO4 0.407692 0.82716
339 6C6 0.407407 0.814815
340 CA6 0.407143 0.734694
341 OXK 0.407143 0.829545
342 COK 0.407143 0.788889
343 MCD 0.407143 0.788889
344 A3T 0.40566 0.802632
345 CAA 0.405594 0.818182
346 8Q2 0.404762 0.777778
347 CMC 0.404255 0.808989
348 NMX 0.404255 0.729167
349 CO6 0.404255 0.808989
350 1VU 0.404255 0.8
351 0UM 0.403509 0.705882
352 MC4 0.402778 0.765957
353 APU 0.401575 0.82716
354 SCD 0.401408 0.806818
355 CAJ 0.401408 0.788889
356 128 0.4 0.741573
357 KFV 0.4 0.742268
358 62X 0.4 0.674157
359 9BG 0.4 0.829268
360 A3S 0.4 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OJ7; Ligand: AR6; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5oj7.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1M2K APR 48.1928
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