Receptor
PDB id Resolution Class Description Source Keywords
6QCE 1.9 Å EC: 3.5.1.- HUMAN SIRT6 IN COMPLEX WITH ADP-RIBOSE AND THE ACTIVATOR ISO HOMO SAPIENS DEACYLASE ACTIVATOR QUERCETIN DERIVATIVE ALLOSTERIC ISOFSELECTIVE HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVATION AND INHIBITION SIRTUIN 6 BY QUERCETIN AND ITS DERIVATIVES. SCI REP V. 9 19176 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:412;
A:409;
A:411;
A:410;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HW2 A:408;
B:407;
Valid;
Valid;
none;
none;
submit data
464.376 C21 H20 O12 c1cc(...
AR6 A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
559.316 C15 H23 N5 O14 P2 c1nc(...
SO4 B:403;
B:404;
A:404;
A:403;
B:406;
A:405;
A:406;
B:405;
A:407;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:402;
B:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HOY 1.7 Å EC: 3.5.1.- HUMAN SIRT6 IN COMPLEX WITH ADP-RIBOSE AND THE INHIBITOR TRI A HOMO SAPIENS DEACYLASE INHIBITOR HYDROXAMATE NON-COMPETITIVE ISOFORM-SELECTIVE HYDROLASE
Ref.: STRUCTURAL BASIS OF SIRTUIN 6 INHIBITION BY THE HYD TRICHOSTATIN A: IMPLICATIONS FOR PROTEIN DEACYLASE DEVELOPMENT. J.MED.CHEM. V. 61 10922 2018
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 6QCD - QUE C15 H10 O7 c1cc(c(cc1....
2 6QCE - HW2 C21 H20 O12 c1cc(c(cc1....
3 6QCH - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 5MFZ - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
5 5MFP - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
6 5MF6 Kd = 38 uM 7M2 C16 H13 N3 c1ccc-2c(c....
7 5MGN - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
8 6QCJ - XEG C22 H18 O10 c1cc(c(cc1....
9 6HOY Kd = 33 uM TSN C17 H22 N2 O3 C[C@H](C=C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 6QCD - QUE C15 H10 O7 c1cc(c(cc1....
2 6QCE - HW2 C21 H20 O12 c1cc(c(cc1....
3 6QCH - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 5MFZ - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
5 5MFP - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
6 5MF6 Kd = 38 uM 7M2 C16 H13 N3 c1ccc-2c(c....
7 5MGN - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
8 6QCJ - XEG C22 H18 O10 c1cc(c(cc1....
9 6HOY Kd = 33 uM TSN C17 H22 N2 O3 C[C@H](C=C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6QCD - QUE C15 H10 O7 c1cc(c(cc1....
2 6QCE - HW2 C21 H20 O12 c1cc(c(cc1....
3 6QCH - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 5MFZ - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
5 5MFP - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
6 5MF6 Kd = 38 uM 7M2 C16 H13 N3 c1ccc-2c(c....
7 5MGN - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
8 6QCJ - XEG C22 H18 O10 c1cc(c(cc1....
9 6HOY Kd = 33 uM TSN C17 H22 N2 O3 C[C@H](C=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HW2; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 HW2 1 1
2 QCT 0.753086 0.809524
3 RUT 0.712766 0.930233
4 AFE 0.586207 0.809524
5 SL0 0.50505 0.75
6 QUE 0.47561 0.756098
7 3L9 0.418301 0.891304
Ligand no: 2; Ligand: AR6; Similar ligands found: 426
No: Ligand ECFP6 Tc MDL keys Tc
1 APR 1 1
2 AR6 1 1
3 A2D 0.898551 0.971831
4 BA3 0.847222 0.971831
5 B4P 0.835616 0.971831
6 AP5 0.835616 0.971831
7 M33 0.813333 0.958333
8 ADP 0.810811 0.971831
9 RBY 0.805195 0.958904
10 ADV 0.805195 0.958904
11 HEJ 0.802632 0.971831
12 ATP 0.802632 0.971831
13 AN2 0.8 0.958333
14 AT4 0.8 0.932432
15 5FA 0.792208 0.971831
16 AQP 0.792208 0.971831
17 AGS 0.782051 0.92
18 AD9 0.782051 0.945205
19 SAP 0.782051 0.92
20 ACP 0.779221 0.945205
21 AMP 0.753425 0.943662
22 A 0.753425 0.943662
23 3OD 0.747126 0.972222
24 HQG 0.746988 0.985915
25 PRX 0.746835 0.893333
26 OAD 0.744186 0.972222
27 9X8 0.744186 0.945946
28 ADX 0.74359 0.873418
29 CA0 0.74359 0.972222
30 ANP 0.740741 0.945205
31 ACQ 0.740741 0.945205
32 A22 0.738095 0.958333
33 KG4 0.734177 0.972222
34 50T 0.734177 0.931507
35 A2R 0.72619 0.985915
36 ABM 0.723684 0.917808
37 45A 0.723684 0.917808
38 ATF 0.722892 0.932432
39 ADQ 0.72093 0.972222
40 A3R 0.72093 0.907895
41 A1R 0.72093 0.907895
42 6YZ 0.714286 0.945205
43 A12 0.705128 0.932432
44 AP2 0.705128 0.932432
45 SRA 0.697368 0.893333
46 8LE 0.690476 0.92
47 5AL 0.690476 0.958333
48 ADP MG 0.6875 0.943662
49 APC 0.682927 0.932432
50 AU1 0.679012 0.945205
51 TAT 0.678571 0.932432
52 T99 0.678571 0.932432
53 SRP 0.674419 0.932432
54 8LH 0.674419 0.932432
55 BIS 0.67033 0.907895
56 25L 0.663043 0.958333
57 4AD 0.662921 0.945946
58 8LQ 0.659091 0.932432
59 DLL 0.655556 0.958333
60 00A 0.655556 0.907895
61 ATP MG 0.654762 0.943662
62 APC MG 0.654762 0.917808
63 ADP PO3 0.654762 0.943662
64 OZV 0.651685 0.971831
65 25A 0.651685 0.944444
66 OOB 0.651685 0.958333
67 8QN 0.651685 0.958333
68 5SV 0.651685 0.848101
69 DQV 0.649485 0.958333
70 PAJ 0.644444 0.909091
71 AMO 0.644444 0.958904
72 MAP 0.640449 0.92
73 OMR 0.64 0.875
74 AFH 0.639175 0.909091
75 AHX 0.637363 0.896104
76 FYA 0.634409 0.905405
77 3UK 0.630435 0.945205
78 NAX 0.63 0.873418
79 G3A 0.628866 0.896104
80 SON 0.626506 0.932432
81 ALF ADP 0.625 0.87013
82 ADP ALF 0.625 0.87013
83 B5V 0.623656 0.932432
84 WAQ 0.623656 0.907895
85 LAD 0.623656 0.884615
86 PR8 0.623656 0.873418
87 G5P 0.622449 0.896104
88 GAP 0.62069 0.918919
89 LMS 0.620253 0.82716
90 48N 0.62 0.921053
91 ADP VO4 0.617977 0.931507
92 VO4 ADP 0.617977 0.931507
93 AP0 0.617647 0.896104
94 PTJ 0.617021 0.896104
95 ME8 0.617021 0.8625
96 TXA 0.617021 0.958904
97 NB8 0.617021 0.921053
98 1ZZ 0.617021 0.8625
99 GTA 0.616162 0.8625
100 FA5 0.614583 0.932432
101 DND 0.613861 0.958904
102 TXD 0.613861 0.907895
103 NXX 0.613861 0.958904
104 NAI 0.613861 0.907895
105 6V0 0.613861 0.896104
106 TXE 0.607843 0.907895
107 DAL AMP 0.604396 0.931507
108 9SN 0.604167 0.896104
109 UP5 0.598039 0.92
110 YAP 0.597938 0.92
111 B5Y 0.597938 0.92
112 B5M 0.597938 0.92
113 9ZA 0.597826 0.907895
114 9ZD 0.597826 0.907895
115 XAH 0.591837 0.839506
116 ADN 0.589041 0.84507
117 RAB 0.589041 0.84507
118 XYA 0.589041 0.84507
119 2A5 0.586207 0.893333
120 4UV 0.585859 0.92
121 AOC 0.585366 0.821918
122 ADJ 0.584906 0.875
123 ITT 0.581395 0.916667
124 7D4 0.581395 0.88
125 A4P 0.580952 0.821429
126 ATR 0.579545 0.943662
127 PAP 0.579545 0.957747
128 CNA 0.579439 0.932432
129 ADP BMA 0.578947 0.945205
130 5AS 0.576471 0.77907
131 4UU 0.574257 0.92
132 GA7 0.574257 0.906667
133 F2R 0.574074 0.864198
134 5N5 0.573333 0.819444
135 7D3 0.571429 0.88
136 4TC 0.571429 0.896104
137 139 0.570093 0.873418
138 T5A 0.570093 0.841463
139 COD 0.568807 0.811765
140 JB6 0.56701 0.883117
141 A4D 0.565789 0.819444
142 5CD 0.565789 0.805556
143 EP4 0.564103 0.753247
144 LAQ 0.563107 0.8625
145 NA7 0.5625 0.932432
146 TYM 0.561905 0.932432
147 80F 0.558559 0.864198
148 YLP 0.557692 0.841463
149 A A 0.556701 0.917808
150 G5A 0.555556 0.77907
151 HFD 0.555556 0.92
152 JSQ 0.555556 0.92
153 4UW 0.552381 0.884615
154 ATP A 0.55 0.930556
155 ATP A A A 0.55 0.930556
156 AVV 0.547368 0.896104
157 A3P 0.546512 0.943662
158 MYR AMP 0.545455 0.839506
159 7D5 0.54321 0.853333
160 G1R 0.542553 0.907895
161 UPA 0.542056 0.907895
162 YLB 0.542056 0.841463
163 YLC 0.542056 0.8625
164 NAD 0.540541 0.931507
165 H1Q 0.539326 0.90411
166 AMP DBH 0.539216 0.918919
167 TYR AMP 0.539216 0.894737
168 TAD 0.538462 0.884615
169 DTA 0.5375 0.786667
170 M2T 0.5375 0.734177
171 3DH 0.536585 0.773333
172 AYB 0.536364 0.831325
173 EAD 0.533898 0.873418
174 AHZ 0.533333 0.839506
175 FB0 0.532787 0.784091
176 IOT 0.53211 0.831325
177 A3D 0.530973 0.918919
178 MTA 0.530864 0.773333
179 3AM 0.53012 0.902778
180 AR6 AR6 0.528846 0.944444
181 ARG AMP 0.528846 0.829268
182 A2P 0.528736 0.929577
183 YLA 0.527273 0.841463
184 PPS 0.526882 0.85
185 6AD 0.526882 0.884615
186 BTX 0.526786 0.819277
187 NAE 0.525862 0.894737
188 BT5 0.522124 0.831325
189 A5A 0.521277 0.807229
190 TSB 0.520833 0.819277
191 6RE 0.517647 0.7375
192 P1H 0.516393 0.851852
193 3AT 0.516129 0.944444
194 SSA 0.515789 0.8
195 7MD 0.514286 0.886076
196 52H 0.510417 0.77907
197 NO7 0.510417 0.906667
198 54H 0.510417 0.788235
199 VMS 0.510417 0.788235
200 NSS 0.510204 0.8
201 NAQ 0.508475 0.871795
202 ZAS 0.505882 0.766234
203 A3N 0.505747 0.786667
204 IMO 0.505747 0.902778
205 J7C 0.505747 0.746835
206 R5I 0.505263 0.918919
207 AV2 0.505263 0.891892
208 R7I 0.505263 0.918919
209 53H 0.505155 0.77907
210 5CA 0.505155 0.8
211 8X1 0.505155 0.752809
212 NVA LMS 0.50505 0.752809
213 ARU 0.50505 0.8375
214 9K8 0.504951 0.733333
215 AF3 ADP 3PG 0.504587 0.860759
216 YLY 0.504274 0.831325
217 ZID 0.504202 0.918919
218 LEU LMS 0.5 0.752809
219 V3L 0.5 0.971831
220 FDA 0.5 0.811765
221 2AM 0.5 0.916667
222 DTP 0.5 0.88
223 S4M 0.5 0.666667
224 LPA AMP 0.5 0.839506
225 6MZ 0.5 0.90411
226 FNK 0.496183 0.784091
227 6FA 0.496063 0.841463
228 DZD 0.495652 0.884615
229 P5A 0.49505 0.744444
230 DSZ 0.494949 0.821429
231 LSS 0.494949 0.761364
232 MAO 0.494382 0.759036
233 DSH 0.494253 0.725
234 M24 0.491525 0.873418
235 NJP 0.491228 0.92
236 DAT 0.48913 0.88
237 5X8 0.48913 0.786667
238 SFD 0.488372 0.734043
239 FAD 0.488372 0.851852
240 FAS 0.488372 0.851852
241 NAJ PZO 0.487179 0.848101
242 0WD 0.486957 0.896104
243 NPW 0.486726 0.8625
244 7MC 0.486486 0.864198
245 7DT 0.483871 0.957747
246 7DD 0.483516 0.957747
247 GJV 0.483146 0.728395
248 OVE 0.482759 0.88
249 5AD 0.480519 0.746479
250 KAA 0.480392 0.752809
251 GSU 0.480392 0.8
252 NDE 0.48 0.906667
253 N0B 0.479339 0.841463
254 A5D 0.478723 0.786667
255 ODP 0.478261 0.884615
256 RGT 0.47619 0.958904
257 AMP NAD 0.474138 0.931507
258 4TA 0.474138 0.807229
259 XNP 0.474138 0.85
260 NDP 0.473684 0.896104
261 62F 0.473684 0.8625
262 SFG 0.473118 0.773333
263 NDC 0.472441 0.871795
264 YSA 0.471698 0.77907
265 NAJ PYZ 0.471074 0.807229
266 ENP 0.470588 0.918919
267 FAY 0.470149 0.8625
268 NZQ 0.469565 0.884615
269 TXP 0.469565 0.896104
270 DDS 0.46875 0.853333
271 A7D 0.467391 0.776316
272 RFL 0.466667 0.821429
273 ENQ 0.466019 0.943662
274 AAT 0.463918 0.707317
275 SA8 0.463158 0.728395
276 7C5 0.462963 0.818182
277 MHZ 0.462366 0.697674
278 8PZ 0.462264 0.8
279 G A A A 0.461538 0.848101
280 71V 0.461538 0.883117
281 F2N 0.460993 0.793103
282 NEC 0.460674 0.746667
283 A3G 0.460674 0.8
284 GGZ 0.46 0.825
285 SAH 0.458333 0.766234
286 SAI 0.458333 0.75641
287 6C6 0.458333 0.857143
288 LQJ 0.457944 0.917808
289 B1U 0.457944 0.736264
290 P5F 0.457143 0.823529
291 Y3J 0.45679 0.726027
292 PO4 PO4 A A A A PO4 0.456311 0.902778
293 A A A 0.456311 0.905405
294 7D7 0.455696 0.743243
295 SMM 0.454545 0.705882
296 V1N 0.453704 0.944444
297 SAM 0.453608 0.710843
298 6IA 0.453608 0.814815
299 J4G 0.451923 0.92
300 WSA 0.451327 0.788235
301 U A 0.45 0.883117
302 A G 0.449153 0.858974
303 EEM 0.44898 0.710843
304 PGS 0.446809 0.858974
305 KOY 0.446429 0.826667
306 ETB 0.446281 0.811765
307 DCA 0.446281 0.802326
308 U A G G 0.445378 0.858974
309 2SA 0.444444 0.932432
310 DA 0.444444 0.853333
311 D5M 0.444444 0.853333
312 GP3 0.443299 0.896104
313 9JJ 0.442857 0.8625
314 128 0.442478 0.776471
315 4YB 0.441441 0.781609
316 GEK 0.441176 0.759494
317 S7M 0.44 0.710843
318 30N 0.44 0.734043
319 Z5A 0.44 0.77907
320 AAM 0.43956 0.943662
321 0T1 0.439024 0.802326
322 COA 0.439024 0.802326
323 12D 0.4375 0.785714
324 FA9 0.4375 0.841463
325 AMZ 0.436782 0.890411
326 C2R 0.436782 0.90411
327 A3S 0.43617 0.810811
328 N6P 0.432692 0.888889
329 PUA 0.430894 0.860759
330 A6D 0.428571 0.722892
331 AIR 0.428571 0.875
332 1DG 0.428571 0.896104
333 COS 0.428571 0.784091
334 TAP 0.428571 0.883117
335 N5O 0.428571 0.763158
336 AMX 0.428571 0.811765
337 DG1 0.428571 0.896104
338 CAO 0.428571 0.775281
339 6K6 0.427184 0.90411
340 A3T 0.427083 0.821918
341 NIA 0.426966 0.8
342 649 0.426087 0.744444
343 GTP 0.425743 0.894737
344 CMX 0.425197 0.823529
345 SCO 0.425197 0.823529
346 G2R 0.424528 0.860759
347 GDP 0.424242 0.894737
348 7RA 0.423913 0.930556
349 OXK 0.423077 0.804598
350 0UM 0.423077 0.719512
351 8Q2 0.422414 0.772727
352 ACO 0.421875 0.775281
353 FCX 0.421875 0.795455
354 FAM 0.421875 0.784091
355 GCP 0.421569 0.871795
356 NAP 0.420635 0.918919
357 SXZ 0.420561 0.731707
358 GNH 0.42 0.883117
359 N5A 0.419355 0.736842
360 62X 0.419048 0.686047
361 APU 0.418803 0.87013
362 A U 0.418803 0.87013
363 HAX 0.418605 0.784091
364 NVA 2AD 0.418367 0.759494
365 GDC 0.418182 0.884615
366 GDD 0.418182 0.884615
367 GKE 0.418182 0.884615
368 101 0.417582 0.853333
369 GSP 0.417476 0.85
370 2MC 0.416667 0.75
371 3AD 0.416667 0.805556
372 HDV 0.415842 0.868421
373 FYN 0.415385 0.802326
374 3KK 0.415385 0.784091
375 G2Q 0.415094 0.860759
376 K15 0.415094 0.702381
377 7L1 0.414062 0.775281
378 NA0 0.414062 0.906667
379 IVC 0.413534 0.793103
380 S8M 0.413462 0.759494
381 NHD 0.413223 0.905405
382 7RP 0.413043 0.901408
383 CA6 0.412214 0.71134
384 COK 0.412214 0.784091
385 YZS 0.412214 0.71134
386 MCD 0.412214 0.804598
387 KGP 0.412214 0.71134
388 SOP 0.412214 0.784091
389 CO6 0.409091 0.784091
390 CMC 0.409091 0.804598
391 1VU 0.409091 0.775281
392 NMX 0.409091 0.741935
393 AS 0.408602 0.810127
394 ACK 0.406593 0.861111
395 QQY 0.406593 0.815789
396 6YU 0.40625 0.734043
397 CAJ 0.406015 0.804598
398 SCD 0.406015 0.823529
399 9BG 0.404959 0.871795
400 KGA 0.404412 0.744681
401 8BR 0.404255 0.881579
402 EO7 0.404255 0.788235
403 GNP 0.403846 0.871795
404 9GM 0.403846 0.871795
405 APX 0.40367 0.907895
406 TM1 0.40367 0.77381
407 KB1 0.40367 0.719512
408 SLU 0.403226 0.770115
409 MLC 0.402985 0.804598
410 3HC 0.402985 0.793103
411 KGJ 0.402985 0.734043
412 A1S 0.402985 0.784091
413 1HE 0.402985 0.766667
414 BCO 0.402985 0.784091
415 1CZ 0.402878 0.795455
416 CC5 0.402439 0.816901
417 NMN AMP PO4 0.401639 0.87013
418 FAQ 0.40146 0.784091
419 LCV 0.4 0.721649
420 CAA 0.4 0.793103
421 MCA 0.4 0.795455
422 SO5 0.4 0.721649
423 COO 0.4 0.784091
424 CMP 0.4 0.901408
425 2BA 0.4 0.915493
426 YE1 0.4 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HOY; Ligand: AR6; 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: 6hoy.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6HOY; Ligand: TSN; 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: 6hoy.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6HOY; Ligand: TSN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6hoy.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6HOY; Ligand: AR6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6hoy.bio2) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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