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 35 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 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....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 (2D)
Ligand no: 1; Ligand: 9X8; Similar ligands found: 374
No: Ligand ECFP6 Tc MDL keys Tc
1 9X8 1 1
2 OAD 0.862069 0.946667
3 A2D 0.765432 0.92
4 APR 0.744186 0.945946
5 AR6 0.744186 0.945946
6 OMR 0.742574 0.855422
7 3OD 0.726316 0.946667
8 BA3 0.72619 0.92
9 KMQ 0.721649 0.934211
10 B4P 0.717647 0.92
11 AP5 0.717647 0.92
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 JNT 0.659794 0.896104
26 KG4 0.655556 0.921053
27 HQG 0.652632 0.933333
28 A1R 0.649485 0.8625
29 PRX 0.648352 0.871795
30 A 0.647059 0.893333
31 AMP 0.647059 0.893333
32 ANP 0.645161 0.896104
33 ACQ 0.645161 0.896104
34 ADX 0.644444 0.876543
35 ABM 0.643678 0.894737
36 45A 0.643678 0.894737
37 SRA 0.639535 0.921053
38 5AL 0.638298 0.933333
39 8LE 0.638298 0.897436
40 50T 0.637363 0.883117
41 ADQ 0.632653 0.921053
42 A3R 0.632653 0.8625
43 ATF 0.631579 0.884615
44 8LH 0.625 0.909091
45 6YZ 0.625 0.896104
46 AMP MG 0.62069 0.88
47 25L 0.617647 0.907895
48 ADP BEF 0.615385 0.893333
49 ADP MG 0.615385 0.893333
50 QA7 0.612245 0.897436
51 8LQ 0.612245 0.909091
52 AP2 0.611111 0.884615
53 A12 0.611111 0.884615
54 TAT 0.610526 0.934211
55 T99 0.610526 0.934211
56 SRP 0.608247 0.884615
57 ADV 0.606383 0.909091
58 RBY 0.606383 0.909091
59 8QN 0.606061 0.933333
60 25A 0.606061 0.894737
61 PAJ 0.6 0.8875
62 4AD 0.6 0.897436
63 APC 0.595745 0.884615
64 00A 0.594059 0.8625
65 BIS 0.592233 0.8625
66 AU1 0.591398 0.896104
67 5SV 0.59 0.829268
68 OOB 0.59 0.907895
69 ADP PO3 0.589474 0.893333
70 ATP MG 0.589474 0.893333
71 A2R 0.585859 0.933333
72 AMO 0.584158 0.909091
73 BEF ADP 0.583333 0.87013
74 PR8 0.582524 0.831325
75 48N 0.581818 0.898734
76 ANP MG 0.581633 0.883117
77 MAP 0.58 0.873418
78 DAL AMP 0.58 0.907895
79 AHX 0.578431 0.851852
80 DLL 0.578431 0.907895
81 DQV 0.577982 0.907895
82 GAP 0.57732 0.871795
83 ME8 0.576923 0.865854
84 TXA 0.576923 0.934211
85 1ZZ 0.576923 0.843373
86 PTJ 0.576923 0.875
87 9ZD 0.574257 0.886076
88 9ZA 0.574257 0.886076
89 OZV 0.574257 0.92
90 APC MG 0.572917 0.87013
91 3UK 0.572816 0.896104
92 V2G 0.571429 0.851852
93 F2R 0.568965 0.823529
94 WAQ 0.567308 0.8625
95 B5V 0.567308 0.884615
96 LAD 0.567308 0.841463
97 L3W 0.566372 0.884615
98 9SN 0.566038 0.851852
99 VO4 ADP 0.565657 0.871795
100 ALF ADP 0.565657 0.82716
101 SON 0.56383 0.884615
102 GTA 0.563636 0.843373
103 DND 0.5625 0.909091
104 6V0 0.5625 0.851852
105 NAX 0.5625 0.831325
106 NAI 0.5625 0.8625
107 TXD 0.5625 0.8625
108 FYA 0.561905 0.858974
109 NB8 0.561905 0.875
110 B5Y 0.560748 0.897436
111 B5M 0.560748 0.897436
112 G3A 0.559633 0.851852
113 TXE 0.557522 0.8625
114 G5P 0.554545 0.851852
115 AFH 0.554545 0.864198
116 5AS 0.553191 0.804598
117 AP0 0.552632 0.875
118 COD 0.550847 0.816092
119 UP5 0.548673 0.873418
120 CNA 0.547009 0.884615
121 FA5 0.546296 0.884615
122 ADP BMA 0.542857 0.896104
123 XAH 0.541284 0.8
124 ATR 0.540816 0.893333
125 GA7 0.540541 0.884615
126 UPA 0.53913 0.8625
127 LMS 0.538462 0.831325
128 T5A 0.538462 0.823529
129 4UV 0.536364 0.873418
130 LAQ 0.530973 0.865854
131 A3D 0.528926 0.896104
132 NA7 0.528302 0.884615
133 MYR AMP 0.527778 0.821429
134 4UU 0.526786 0.873418
135 YLP 0.526316 0.823529
136 4TC 0.525862 0.851852
137 YLB 0.525862 0.823529
138 139 0.525424 0.831325
139 ADJ 0.525424 0.833333
140 PAP 0.525253 0.906667
141 RAB 0.52381 0.8
142 XYA 0.52381 0.8
143 ADN 0.52381 0.8
144 4UW 0.521739 0.864198
145 A4P 0.521368 0.784091
146 JB6 0.518519 0.886076
147 ATP A 0.518182 0.881579
148 ATP A A A 0.518182 0.881579
149 AHZ 0.517544 0.865854
150 80F 0.516393 0.86747
151 2A5 0.515152 0.848101
152 AR6 AR6 0.513274 0.894737
153 YLC 0.512821 0.843373
154 NAD 0.512397 0.883117
155 NAE 0.512 0.873418
156 AOC 0.510638 0.779221
157 7D4 0.510204 0.835443
158 ITT 0.510204 0.868421
159 NAQ 0.507937 0.851852
160 EAD 0.507812 0.853659
161 FB0 0.507576 0.769231
162 EP4 0.505618 0.7375
163 TYM 0.504274 0.884615
164 IOT 0.504202 0.793103
165 ARG AMP 0.5 0.790698
166 7D3 0.5 0.835443
167 BT5 0.495935 0.835294
168 AYB 0.495868 0.813953
169 6AD 0.495146 0.911392
170 A2P 0.494845 0.88
171 A3P 0.494845 0.893333
172 5N5 0.494253 0.776316
173 P1H 0.492424 0.833333
174 TSB 0.490566 0.845238
175 A5A 0.490385 0.833333
176 HFD 0.490196 0.873418
177 G5A 0.490196 0.784091
178 JSQ 0.490196 0.873418
179 5CD 0.488636 0.763158
180 A4D 0.488636 0.8
181 BTX 0.487805 0.823529
182 YLA 0.487603 0.802326
183 LPA AMP 0.487179 0.843373
184 AVV 0.485981 0.851852
185 3DH 0.483871 0.779221
186 2AM 0.483871 0.868421
187 M2T 0.483516 0.740741
188 TAD 0.482759 0.8875
189 AMP DBH 0.482456 0.871795
190 NSS 0.481481 0.804598
191 VMS 0.481132 0.813953
192 54H 0.481132 0.813953
193 52H 0.481132 0.804598
194 PPS 0.480769 0.853659
195 ZID 0.48062 0.871795
196 ODP 0.479675 0.841463
197 NJP 0.479675 0.873418
198 ALF ADP 3PG 0.478992 0.819277
199 AF3 ADP 3PG 0.478992 0.819277
200 3AM 0.478723 0.855263
201 MTA 0.478261 0.779221
202 NVA LMS 0.477064 0.777778
203 ARU 0.477064 0.819277
204 53H 0.476636 0.804598
205 H1Q 0.475248 0.857143
206 NAD TDB 0.475 0.87013
207 7MC 0.475 0.845238
208 NAD IBO 0.475 0.87013
209 6FA 0.474453 0.823529
210 7MD 0.474138 0.843373
211 7D5 0.473118 0.810127
212 LEU LMS 0.472727 0.755556
213 SSA 0.471698 0.804598
214 NZQ 0.471545 0.841463
215 V3L 0.471154 0.92
216 3AT 0.471154 0.894737
217 NDE 0.470149 0.860759
218 M24 0.46875 0.831325
219 YLY 0.46875 0.813953
220 6RE 0.46875 0.702381
221 OVE 0.46875 0.883117
222 LSS 0.46789 0.786517
223 SFD 0.467626 0.776596
224 FAD 0.467626 0.833333
225 FAS 0.467626 0.833333
226 DTA 0.467391 0.769231
227 FDA 0.467153 0.795455
228 D4F 0.465116 0.865854
229 62F 0.464789 0.843373
230 NAJ PZO 0.464567 0.807229
231 9K8 0.464286 0.777778
232 4TA 0.464 0.790698
233 0WD 0.464 0.851852
234 NPW 0.463415 0.821429
235 NDP 0.463415 0.851852
236 8X1 0.462963 0.758242
237 5CA 0.462963 0.804598
238 CUU 0.460784 0.894737
239 DZD 0.460317 0.841463
240 TXP 0.459677 0.851852
241 J7C 0.459184 0.710843
242 RFL 0.458333 0.804598
243 P5A 0.455357 0.75
244 6MZ 0.454545 0.881579
245 FNK 0.454545 0.769231
246 S4M 0.454545 0.674157
247 DSZ 0.454545 0.825581
248 NO7 0.453704 0.860759
249 NDC 0.452555 0.829268
250 AMP NAD 0.452381 0.883117
251 FAY 0.451389 0.843373
252 NAJ PYZ 0.450382 0.770115
253 MAO 0.45 0.744186
254 AV2 0.448598 0.846154
255 N0B 0.44697 0.802326
256 38V 0.44697 0.821429
257 5X8 0.446602 0.769231
258 PO4 PO4 A A A A PO4 0.446429 0.855263
259 SMM 0.444444 0.712644
260 IMO 0.444444 0.855263
261 A3N 0.444444 0.746835
262 TAP 0.443609 0.910256
263 DTP 0.443396 0.835443
264 ZAS 0.443299 0.728395
265 GSU 0.442478 0.804598
266 KAA 0.442478 0.758242
267 7DT 0.442308 0.906667
268 7DD 0.441176 0.906667
269 XNP 0.440945 0.809524
270 NA0 0.440298 0.884615
271 GJV 0.44 0.694118
272 8PZ 0.439655 0.804598
273 NWW 0.43956 0.72
274 DCA 0.438462 0.786517
275 ETB 0.438462 0.795455
276 SA8 0.438095 0.714286
277 9JJ 0.436242 0.821429
278 B1U 0.435897 0.741935
279 YSA 0.435897 0.784091
280 DSH 0.434343 0.710843
281 NEC 0.434343 0.730769
282 O02 0.433962 0.851852
283 SAI 0.433962 0.719512
284 30N 0.432836 0.757895
285 1DG 0.432836 0.851852
286 Z5A 0.432836 0.764045
287 DG1 0.432836 0.851852
288 SFG 0.432692 0.734177
289 DAT 0.432692 0.835443
290 COA 0.431818 0.806818
291 5AD 0.431818 0.72973
292 0T1 0.431818 0.786517
293 S7M 0.431193 0.717647
294 P5F 0.430464 0.806818
295 SAM 0.429907 0.717647
296 J4G 0.429825 0.873418
297 7L1 0.42963 0.8
298 K3K 0.42735 0.7625
299 RGT 0.42735 0.909091
300 ACO 0.426471 0.8
301 AAT 0.425926 0.714286
302 EEM 0.425926 0.697674
303 NAP 0.425373 0.871795
304 F2N 0.424837 0.777778
305 NAD CJ3 0.424658 0.837209
306 LQJ 0.423729 0.87013
307 MHZ 0.423077 0.685393
308 COS 0.422222 0.788889
309 CAO 0.422222 0.78022
310 AMX 0.422222 0.795455
311 2MC 0.421429 0.774194
312 NAD BBN 0.42069 0.802326
313 SAH 0.420561 0.75
314 A3G 0.42 0.759494
315 N01 0.419847 0.883117
316 GEK 0.419643 0.743902
317 QXP 0.419643 0.770115
318 CMX 0.419118 0.806818
319 SCO 0.419118 0.806818
320 1CZ 0.417808 0.840909
321 SOP 0.417266 0.788889
322 YZS 0.417266 0.752577
323 KGP 0.417266 0.752577
324 DDS 0.416667 0.810127
325 7C5 0.416667 0.777778
326 6IA 0.416667 0.797619
327 FCX 0.416058 0.78022
328 FAM 0.416058 0.769231
329 KOY 0.414634 0.78481
330 G1R 0.414414 0.8625
331 PUA 0.413534 0.819277
332 A7D 0.413462 0.759494
333 HAX 0.413043 0.769231
334 FA9 0.412903 0.823529
335 A5D 0.411215 0.769231
336 NVA 2AD 0.411215 0.743902
337 GGZ 0.410714 0.829268
338 FYN 0.410072 0.806818
339 3KK 0.410072 0.808989
340 4YB 0.409836 0.786517
341 KGA 0.409722 0.731959
342 2SA 0.409091 0.884615
343 KGJ 0.408451 0.721649
344 K3E 0.408333 0.753086
345 NWQ 0.408163 0.723684
346 WSA 0.408 0.793103
347 71V 0.407767 0.886076
348 NMN AMP PO4 0.407692 0.82716
349 FAJ 0.407643 0.813953
350 6C6 0.407407 0.814815
351 COK 0.407143 0.788889
352 OXK 0.407143 0.829545
353 CA6 0.407143 0.734694
354 MCD 0.407143 0.788889
355 A3T 0.40566 0.802632
356 CAA 0.405594 0.818182
357 V47 0.405405 0.766234
358 8Q2 0.404762 0.777778
359 CO6 0.404255 0.808989
360 CMC 0.404255 0.808989
361 NMX 0.404255 0.729167
362 1VU 0.404255 0.8
363 CNV FAD 0.403974 0.758242
364 0UM 0.403509 0.705882
365 MC4 0.402778 0.765957
366 O05 0.401709 0.784091
367 APU 0.401575 0.82716
368 CAJ 0.401408 0.788889
369 SCD 0.401408 0.806818
370 A3S 0.4 0.769231
371 9BG 0.4 0.829268
372 KFV 0.4 0.742268
373 128 0.4 0.741573
374 62X 0.4 0.674157
Similar Ligands (3D)
Ligand no: 1; Ligand: 9X8; Similar ligands found: 0
No: Ligand Similarity coefficient
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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