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: 335
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 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 HEJ 0.693182 0.92
17 ATP 0.693182 0.92
18 AT4 0.689655 0.934211
19 AQP 0.685393 0.92
20 5FA 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 A1R 0.649485 0.8625
26 PRX 0.648352 0.871795
27 A 0.647059 0.893333
28 AMP 0.647059 0.893333
29 ACQ 0.645161 0.896104
30 ANP 0.645161 0.896104
31 ADX 0.644444 0.876543
32 ABM 0.643678 0.894737
33 SRA 0.639535 0.921053
34 5AL 0.638298 0.933333
35 50T 0.637363 0.883117
36 ADQ 0.632653 0.921053
37 A3R 0.632653 0.8625
38 ATF 0.631579 0.884615
39 6YZ 0.625 0.896104
40 25L 0.617647 0.907895
41 AP2 0.611111 0.884615
42 A12 0.611111 0.884615
43 TAT 0.610526 0.934211
44 T99 0.610526 0.934211
45 SRP 0.608247 0.884615
46 ADV 0.606383 0.909091
47 RBY 0.606383 0.909091
48 25A 0.606061 0.894737
49 8QN 0.606061 0.933333
50 PAJ 0.6 0.8875
51 4AD 0.6 0.897436
52 APC 0.595745 0.884615
53 00A 0.594059 0.8625
54 BIS 0.592233 0.8625
55 AU1 0.591398 0.896104
56 OOB 0.59 0.907895
57 5SV 0.59 0.829268
58 ADP PO3 0.589474 0.893333
59 A2R 0.585859 0.933333
60 AMO 0.584158 0.909091
61 PR8 0.582524 0.831325
62 48N 0.581818 0.898734
63 DAL AMP 0.58 0.907895
64 MAP 0.58 0.873418
65 AHX 0.578431 0.851852
66 DLL 0.578431 0.907895
67 DQV 0.577982 0.907895
68 GAP 0.57732 0.871795
69 1ZZ 0.576923 0.843373
70 ME8 0.576923 0.865854
71 TXA 0.576923 0.934211
72 PTJ 0.576923 0.875
73 9ZD 0.574257 0.886076
74 9ZA 0.574257 0.886076
75 3UK 0.572816 0.896104
76 F2R 0.568965 0.823529
77 WAQ 0.567308 0.8625
78 B5V 0.567308 0.884615
79 LAD 0.567308 0.841463
80 9SN 0.566038 0.851852
81 ADP ALF 0.565657 0.82716
82 ALF ADP 0.565657 0.82716
83 SON 0.56383 0.884615
84 GTA 0.563636 0.843373
85 NAX 0.5625 0.831325
86 6V0 0.5625 0.851852
87 NAI 0.5625 0.8625
88 DND 0.5625 0.909091
89 TXD 0.5625 0.8625
90 NXX 0.5625 0.909091
91 FYA 0.561905 0.858974
92 NB8 0.561905 0.875
93 B5Y 0.560748 0.897436
94 B5M 0.560748 0.897436
95 ADP VO4 0.56 0.883117
96 VO4 ADP 0.56 0.883117
97 G3A 0.559633 0.851852
98 TXE 0.557522 0.8625
99 AFH 0.554545 0.864198
100 G5P 0.554545 0.851852
101 5AS 0.553191 0.804598
102 AP0 0.552632 0.875
103 COD 0.550847 0.816092
104 UP5 0.548673 0.873418
105 CNA 0.547009 0.884615
106 FA5 0.546296 0.884615
107 YAP 0.546296 0.873418
108 ADP BMA 0.542857 0.896104
109 XAH 0.541284 0.8
110 ATR 0.540816 0.893333
111 GA7 0.540541 0.884615
112 UPA 0.53913 0.8625
113 LMS 0.538462 0.831325
114 T5A 0.538462 0.823529
115 4UV 0.536364 0.873418
116 LAQ 0.530973 0.865854
117 A3D 0.528926 0.896104
118 NA7 0.528302 0.884615
119 MYR AMP 0.527778 0.821429
120 4UU 0.526786 0.873418
121 YLP 0.526316 0.823529
122 YLB 0.525862 0.823529
123 4TC 0.525862 0.851852
124 ADJ 0.525424 0.833333
125 139 0.525424 0.831325
126 PAP 0.525253 0.906667
127 ADN 0.52381 0.8
128 XYA 0.52381 0.8
129 RAB 0.52381 0.8
130 A A 0.523364 0.87013
131 4UW 0.521739 0.864198
132 A4P 0.521368 0.784091
133 JB6 0.518519 0.886076
134 ATP A A A 0.518182 0.881579
135 AHZ 0.517544 0.865854
136 80F 0.516393 0.86747
137 2A5 0.515152 0.848101
138 AR6 AR6 0.513274 0.894737
139 YLC 0.512821 0.843373
140 NAD 0.512397 0.883117
141 NAE 0.512 0.873418
142 AOC 0.510638 0.779221
143 ITT 0.510204 0.868421
144 7D4 0.510204 0.835443
145 TYR AMP 0.508929 0.85
146 NAQ 0.507937 0.851852
147 EAD 0.507812 0.853659
148 FB0 0.507576 0.769231
149 EP4 0.505618 0.7375
150 TYM 0.504274 0.884615
151 IOT 0.504202 0.793103
152 ARG AMP 0.5 0.790698
153 7D3 0.5 0.835443
154 BT5 0.495935 0.835294
155 AYB 0.495868 0.813953
156 6AD 0.495146 0.911392
157 A2P 0.494845 0.88
158 A3P 0.494845 0.893333
159 5N5 0.494253 0.776316
160 P1H 0.492424 0.833333
161 TSB 0.490566 0.845238
162 A5A 0.490385 0.833333
163 HFD 0.490196 0.873418
164 G5A 0.490196 0.784091
165 5CD 0.488636 0.763158
166 A4D 0.488636 0.8
167 BTX 0.487805 0.823529
168 YLA 0.487603 0.802326
169 LPA AMP 0.487179 0.843373
170 AVV 0.485981 0.851852
171 3DH 0.483871 0.779221
172 2AM 0.483871 0.868421
173 M2T 0.483516 0.740741
174 TAD 0.482759 0.8875
175 AMP DBH 0.482456 0.871795
176 NSS 0.481481 0.804598
177 54H 0.481132 0.813953
178 VMS 0.481132 0.813953
179 52H 0.481132 0.804598
180 PPS 0.480769 0.853659
181 ZID 0.48062 0.871795
182 ODP 0.479675 0.841463
183 NJP 0.479675 0.873418
184 AF3 ADP 3PG 0.478992 0.819277
185 3AM 0.478723 0.855263
186 MTA 0.478261 0.779221
187 ARU 0.477064 0.819277
188 NVA LMS 0.477064 0.777778
189 53H 0.476636 0.804598
190 7MC 0.475 0.845238
191 6FA 0.474453 0.823529
192 7MD 0.474138 0.843373
193 7D5 0.473118 0.810127
194 LEU LMS 0.472727 0.777778
195 SSA 0.471698 0.804598
196 NZQ 0.471545 0.841463
197 3AT 0.471154 0.894737
198 V3L 0.471154 0.92
199 NDE 0.470149 0.860759
200 OVE 0.46875 0.883117
201 YLY 0.46875 0.813953
202 6RE 0.46875 0.702381
203 M24 0.46875 0.831325
204 LSS 0.46789 0.786517
205 SFD 0.467626 0.776596
206 FAD 0.467626 0.833333
207 FAS 0.467626 0.833333
208 DTA 0.467391 0.769231
209 FDA 0.467153 0.795455
210 62F 0.464789 0.843373
211 NAJ PZO 0.464567 0.807229
212 9K8 0.464286 0.777778
213 4TA 0.464 0.790698
214 0WD 0.464 0.851852
215 NDP 0.463415 0.851852
216 NPW 0.463415 0.821429
217 5CA 0.462963 0.804598
218 8X1 0.462963 0.758242
219 DZD 0.460317 0.841463
220 TXP 0.459677 0.851852
221 J7C 0.459184 0.710843
222 RFL 0.458333 0.804598
223 P5A 0.455357 0.75
224 DSZ 0.454545 0.825581
225 FNK 0.454545 0.769231
226 S4M 0.454545 0.674157
227 NDC 0.452555 0.829268
228 AMP NAD 0.452381 0.883117
229 FAY 0.451389 0.843373
230 NAJ PYZ 0.450382 0.770115
231 MAO 0.45 0.744186
232 AV2 0.448598 0.846154
233 N0B 0.44697 0.802326
234 5X8 0.446602 0.769231
235 PO4 PO4 A A A A PO4 0.446429 0.855263
236 IMO 0.444444 0.855263
237 SMM 0.444444 0.712644
238 A3N 0.444444 0.746835
239 TAP 0.443609 0.910256
240 DTP 0.443396 0.835443
241 ZAS 0.443299 0.728395
242 GSU 0.442478 0.804598
243 KAA 0.442478 0.758242
244 7DT 0.442308 0.906667
245 U A 0.44186 0.839506
246 7DD 0.441176 0.906667
247 XNP 0.440945 0.809524
248 G A A A 0.440945 0.807229
249 NA0 0.440298 0.884615
250 GJV 0.44 0.694118
251 8PZ 0.439655 0.804598
252 ETB 0.438462 0.795455
253 DCA 0.438462 0.786517
254 SA8 0.438095 0.714286
255 9JJ 0.436242 0.821429
256 YSA 0.435897 0.784091
257 NEC 0.434343 0.730769
258 DSH 0.434343 0.710843
259 SAI 0.433962 0.719512
260 Z5A 0.432836 0.764045
261 DG1 0.432836 0.851852
262 30N 0.432836 0.757895
263 1DG 0.432836 0.851852
264 SFG 0.432692 0.734177
265 DAT 0.432692 0.835443
266 5AD 0.431818 0.72973
267 COA 0.431818 0.806818
268 0T1 0.431818 0.786517
269 S7M 0.431193 0.717647
270 P5F 0.430464 0.806818
271 SAM 0.429907 0.717647
272 A G 0.429688 0.817073
273 7L1 0.42963 0.8
274 RGT 0.42735 0.909091
275 ACO 0.426471 0.8
276 U A G G 0.426357 0.817073
277 EEM 0.425926 0.697674
278 AAT 0.425926 0.714286
279 NAP 0.425373 0.871795
280 F2N 0.424837 0.777778
281 MHZ 0.423077 0.685393
282 COS 0.422222 0.788889
283 AMX 0.422222 0.795455
284 CAO 0.422222 0.78022
285 2MC 0.421429 0.774194
286 A A A 0.421053 0.858974
287 SAH 0.420561 0.75
288 A3G 0.42 0.759494
289 N01 0.419847 0.883117
290 GEK 0.419643 0.743902
291 SCO 0.419118 0.806818
292 CMX 0.419118 0.806818
293 1CZ 0.417808 0.840909
294 SOP 0.417266 0.788889
295 7C5 0.416667 0.777778
296 6IA 0.416667 0.797619
297 DDS 0.416667 0.810127
298 FAM 0.416058 0.769231
299 FCX 0.416058 0.78022
300 G1R 0.414414 0.8625
301 PUA 0.413534 0.819277
302 A7D 0.413462 0.759494
303 HAX 0.413043 0.769231
304 FA9 0.412903 0.823529
305 A U 0.412698 0.82716
306 A5D 0.411215 0.769231
307 NVA 2AD 0.411215 0.743902
308 GGZ 0.410714 0.829268
309 FYN 0.410072 0.806818
310 3KK 0.410072 0.808989
311 4YB 0.409836 0.786517
312 2SA 0.409091 0.884615
313 WSA 0.408 0.793103
314 71V 0.407767 0.886076
315 NMN AMP PO4 0.407692 0.82716
316 6C6 0.407407 0.814815
317 COK 0.407143 0.788889
318 CA6 0.407143 0.734694
319 MCD 0.407143 0.788889
320 OXK 0.407143 0.829545
321 A3T 0.40566 0.802632
322 CAA 0.405594 0.818182
323 8Q2 0.404762 0.777778
324 CMC 0.404255 0.808989
325 NMX 0.404255 0.729167
326 1VU 0.404255 0.8
327 CO6 0.404255 0.808989
328 0UM 0.403509 0.705882
329 MC4 0.402778 0.765957
330 APU 0.401575 0.82716
331 SCD 0.401408 0.806818
332 CAJ 0.401408 0.788889
333 128 0.4 0.741573
334 A3S 0.4 0.769231
335 62X 0.4 0.674157
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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