Receptor
PDB id Resolution Class Description Source Keywords
4KXQ 1.85 Å EC: 3.5.1.- STRUCTURE OF NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-1 (CL STATE, 1.85 A) HOMO SAPIENS DEACETYLASE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF HUMAN SIRT1. J.MOL.BIOL. V. 426 526 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
APR A:602;
Valid;
none;
submit data
559.316 C15 H23 N5 O14 P2 c1nc(...
GOL A:604;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:601;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
BME A:603;
Invalid;
none;
submit data
78.133 C2 H6 O S C(CS)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KXQ 1.85 Å EC: 3.5.1.- STRUCTURE OF NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-1 (CL STATE, 1.85 A) HOMO SAPIENS DEACETYLASE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF HUMAN SIRT1. J.MOL.BIOL. V. 426 526 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4KXQ - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4KXQ - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4KXQ - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: APR; Similar ligands found: 380
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 ATP 0.802632 0.971831
12 AN2 0.8 0.958333
13 AQP 0.792208 0.971831
14 5FA 0.792208 0.971831
15 AD9 0.782051 0.945205
16 AGS 0.782051 0.92
17 SAP 0.782051 0.92
18 ACP 0.779221 0.945205
19 AMP 0.753425 0.943662
20 A 0.753425 0.943662
21 3OD 0.747126 0.972222
22 PRX 0.746835 0.893333
23 OAD 0.744186 0.972222
24 CA0 0.74359 0.972222
25 ADX 0.74359 0.873418
26 ACQ 0.740741 0.945205
27 ANP 0.740741 0.945205
28 A22 0.738095 0.958333
29 50T 0.734177 0.931507
30 A2R 0.72619 0.985915
31 ABM 0.723684 0.917808
32 ATF 0.722892 0.932432
33 ADQ 0.72093 0.972222
34 A1R 0.72093 0.907895
35 AMP MG 0.710526 0.891892
36 AP2 0.705128 0.932432
37 A12 0.705128 0.932432
38 SRA 0.697368 0.893333
39 5AL 0.690476 0.958333
40 APC 0.682927 0.932432
41 ADP MG 0.679012 0.905405
42 AU1 0.679012 0.945205
43 TAT 0.678571 0.932432
44 SRP 0.674419 0.932432
45 ADP BEF 0.670732 0.881579
46 BEF ADP 0.670732 0.881579
47 BIS 0.67033 0.907895
48 25L 0.663043 0.958333
49 4AD 0.662921 0.945946
50 DLL 0.655556 0.958333
51 00A 0.655556 0.907895
52 ADP PO3 0.654762 0.943662
53 25A 0.651685 0.944444
54 OOB 0.651685 0.958333
55 5SV 0.651685 0.848101
56 8QN 0.651685 0.958333
57 ATP MG 0.647059 0.905405
58 AMO 0.644444 0.958904
59 PAJ 0.644444 0.909091
60 MAP 0.640449 0.92
61 OMR 0.64 0.875
62 AFH 0.639175 0.909091
63 AHX 0.637363 0.896104
64 FYA 0.634409 0.905405
65 3UK 0.630435 0.945205
66 NAX 0.63 0.873418
67 G3A 0.628866 0.896104
68 SON 0.626506 0.932432
69 ALF ADP 0.625 0.87013
70 ADP ALF 0.625 0.87013
71 WAQ 0.623656 0.907895
72 PR8 0.623656 0.873418
73 LAD 0.623656 0.884615
74 G5P 0.622449 0.896104
75 GAP 0.62069 0.918919
76 48N 0.62 0.921053
77 ANP MG 0.617977 0.894737
78 ADP VO4 0.617977 0.931507
79 VO4 ADP 0.617977 0.931507
80 AP0 0.617647 0.896104
81 ME8 0.617021 0.8625
82 NB8 0.617021 0.921053
83 1ZZ 0.617021 0.8625
84 PTJ 0.617021 0.896104
85 TXA 0.617021 0.958904
86 GTA 0.616162 0.8625
87 FA5 0.614583 0.932432
88 NAI 0.613861 0.907895
89 TXD 0.613861 0.907895
90 6V0 0.613861 0.896104
91 DND 0.613861 0.958904
92 NXX 0.613861 0.958904
93 TXE 0.607843 0.907895
94 9SN 0.604167 0.896104
95 UP5 0.598039 0.92
96 YAP 0.597938 0.92
97 XAH 0.591837 0.839506
98 XYA 0.589041 0.84507
99 RAB 0.589041 0.84507
100 ADN 0.589041 0.84507
101 DAL AMP 0.586957 0.931507
102 2A5 0.586207 0.893333
103 4UV 0.585859 0.92
104 AOC 0.585366 0.821918
105 ADJ 0.584906 0.875
106 7D4 0.581395 0.88
107 ITT 0.581395 0.916667
108 A4P 0.580952 0.821429
109 PAP 0.579545 0.957747
110 ATR 0.579545 0.943662
111 CNA 0.579439 0.932432
112 ADP BMA 0.578947 0.945205
113 5AS 0.576471 0.77907
114 4UU 0.574257 0.92
115 5N5 0.573333 0.819444
116 7D3 0.571429 0.88
117 4TC 0.571429 0.896104
118 T5A 0.570093 0.841463
119 139 0.570093 0.873418
120 COD 0.568807 0.811765
121 JB6 0.56701 0.883117
122 5CD 0.565789 0.805556
123 A4D 0.565789 0.819444
124 EP4 0.564103 0.753247
125 LAQ 0.563107 0.8625
126 NA7 0.5625 0.932432
127 TYM 0.561905 0.932432
128 YLP 0.557692 0.841463
129 A A 0.556701 0.917808
130 G5A 0.555556 0.77907
131 4UW 0.552381 0.884615
132 ATP A A A 0.55 0.930556
133 AVV 0.547368 0.896104
134 A3P 0.546512 0.943662
135 MYR AMP 0.545455 0.839506
136 7D5 0.54321 0.853333
137 G1R 0.542553 0.907895
138 UPA 0.542056 0.907895
139 YLB 0.542056 0.841463
140 YLC 0.542056 0.8625
141 NAD 0.540541 0.931507
142 AMP DBH 0.539216 0.918919
143 TAD 0.538462 0.884615
144 DTA 0.5375 0.786667
145 M2T 0.5375 0.734177
146 3DH 0.536585 0.773333
147 AYB 0.536364 0.831325
148 EAD 0.533898 0.873418
149 AHZ 0.533333 0.839506
150 FB0 0.532787 0.784091
151 IOT 0.53211 0.831325
152 A3D 0.530973 0.918919
153 MTA 0.530864 0.773333
154 3AM 0.53012 0.902778
155 TYR AMP 0.529412 0.906667
156 AR6 AR6 0.528846 0.944444
157 A2P 0.528736 0.929577
158 YLA 0.527273 0.841463
159 6AD 0.526882 0.884615
160 PPS 0.526882 0.85
161 BTX 0.526786 0.819277
162 NAE 0.525862 0.894737
163 BT5 0.522124 0.831325
164 A5A 0.521277 0.807229
165 TSB 0.520833 0.819277
166 6RE 0.517647 0.7375
167 P1H 0.516393 0.851852
168 3AT 0.516129 0.944444
169 SSA 0.515789 0.8
170 7MD 0.514286 0.886076
171 VMS 0.510417 0.788235
172 54H 0.510417 0.788235
173 52H 0.510417 0.77907
174 NSS 0.510204 0.8
175 NAQ 0.508475 0.871795
176 ZAS 0.505882 0.766234
177 IMO 0.505747 0.902778
178 A3N 0.505747 0.786667
179 J7C 0.505747 0.746835
180 AV2 0.505263 0.891892
181 53H 0.505155 0.77907
182 5CA 0.505155 0.8
183 ARU 0.50505 0.8375
184 ARG AMP 0.504673 0.829268
185 ALF ADP 3PG 0.504587 0.860759
186 AF3 ADP 3PG 0.504587 0.860759
187 LA8 ALF 3PG 0.504587 0.860759
188 YLY 0.504274 0.831325
189 ZID 0.504202 0.918919
190 2AM 0.5 0.916667
191 S4M 0.5 0.666667
192 DTP 0.5 0.88
193 FDA 0.5 0.811765
194 LPA AMP 0.5 0.839506
195 V3L 0.5 0.971831
196 FNK 0.496183 0.784091
197 6FA 0.496063 0.841463
198 DZD 0.495652 0.884615
199 P5A 0.49505 0.744444
200 LSS 0.494949 0.761364
201 DSZ 0.494949 0.821429
202 MAO 0.494382 0.759036
203 DSH 0.494253 0.725
204 M24 0.491525 0.873418
205 NJP 0.491228 0.92
206 NVA LMS 0.49 0.761364
207 DAT 0.48913 0.88
208 5X8 0.48913 0.786667
209 FAD 0.488372 0.851852
210 FAS 0.488372 0.851852
211 SFD 0.488372 0.734043
212 NAJ PZO 0.487179 0.848101
213 0WD 0.486957 0.896104
214 NPW 0.486726 0.8625
215 7MC 0.486486 0.864198
216 LEU LMS 0.485149 0.761364
217 7DT 0.483871 0.957747
218 7DD 0.483516 0.957747
219 GJV 0.483146 0.728395
220 OVE 0.482759 0.88
221 5AD 0.480519 0.746479
222 GSU 0.480392 0.8
223 KAA 0.480392 0.752809
224 NDE 0.48 0.906667
225 N0B 0.479339 0.841463
226 A5D 0.478723 0.786667
227 NAD IBO 0.478261 0.87013
228 ODP 0.478261 0.884615
229 RGT 0.47619 0.958904
230 XNP 0.474138 0.85
231 4TA 0.474138 0.807229
232 NDP 0.473684 0.896104
233 62F 0.473684 0.8625
234 SFG 0.473118 0.773333
235 NDC 0.472441 0.871795
236 YSA 0.471698 0.77907
237 ENP 0.470588 0.918919
238 FAY 0.470149 0.8625
239 TXP 0.469565 0.896104
240 NZQ 0.469565 0.884615
241 DDS 0.46875 0.853333
242 A7D 0.467391 0.776316
243 RFL 0.466667 0.821429
244 ENQ 0.466019 0.943662
245 AAT 0.463918 0.707317
246 SA8 0.463158 0.728395
247 7C5 0.462963 0.818182
248 MHZ 0.462366 0.697674
249 71V 0.461538 0.883117
250 G A A A 0.461538 0.848101
251 F2N 0.460993 0.793103
252 NEC 0.460674 0.746667
253 A3G 0.460674 0.8
254 GGZ 0.46 0.825
255 NAJ PYZ 0.459016 0.85
256 SAH 0.458333 0.766234
257 6C6 0.458333 0.857143
258 SAI 0.458333 0.75641
259 P5F 0.457143 0.823529
260 Y3J 0.45679 0.726027
261 A A A 0.456311 0.905405
262 PO4 PO4 A A A A PO4 0.456311 0.902778
263 7D7 0.455696 0.743243
264 SMM 0.454545 0.705882
265 V1N 0.453704 0.944444
266 6IA 0.453608 0.814815
267 SAM 0.453608 0.710843
268 WSA 0.451327 0.788235
269 EEM 0.44898 0.710843
270 PGS 0.446809 0.858974
271 DCA 0.446281 0.802326
272 ETB 0.446281 0.811765
273 U A G G 0.445378 0.858974
274 2SA 0.444444 0.932432
275 DA 0.444444 0.853333
276 D5M 0.444444 0.853333
277 AMP NAD 0.443548 0.906667
278 GP3 0.443299 0.896104
279 128 0.442478 0.776471
280 4YB 0.441441 0.781609
281 GEK 0.441176 0.759494
282 Z5A 0.44 0.77907
283 30N 0.44 0.734043
284 S7M 0.44 0.710843
285 AAM 0.43956 0.943662
286 0T1 0.439024 0.802326
287 COA 0.439024 0.802326
288 FA9 0.4375 0.841463
289 12D 0.4375 0.785714
290 AMZ 0.436782 0.890411
291 C2R 0.436782 0.90411
292 A3S 0.43617 0.810811
293 N6P 0.432692 0.888889
294 PUA 0.430894 0.860759
295 PLP AAD 0.429752 0.741573
296 AMX 0.428571 0.811765
297 AIR 0.428571 0.875
298 TAP 0.428571 0.883117
299 1DG 0.428571 0.896104
300 A6D 0.428571 0.722892
301 DG1 0.428571 0.896104
302 COS 0.428571 0.784091
303 CAO 0.428571 0.775281
304 6K6 0.427184 0.90411
305 A3T 0.427083 0.821918
306 NIA 0.426966 0.8
307 649 0.426087 0.744444
308 GTP 0.425743 0.894737
309 CMX 0.425197 0.823529
310 SCO 0.425197 0.823529
311 G2R 0.424528 0.860759
312 GDP 0.424242 0.894737
313 7RA 0.423913 0.930556
314 0UM 0.423077 0.719512
315 OXK 0.423077 0.804598
316 ACO 0.421875 0.775281
317 FCX 0.421875 0.795455
318 FAM 0.421875 0.784091
319 GCP 0.421569 0.871795
320 NAP 0.420635 0.918919
321 SXZ 0.420561 0.731707
322 GNH 0.42 0.883117
323 62X 0.419048 0.686047
324 APU 0.418803 0.87013
325 A U 0.418803 0.87013
326 HAX 0.418605 0.784091
327 GDD 0.418182 0.884615
328 GKE 0.418182 0.884615
329 GDC 0.418182 0.884615
330 101 0.417582 0.853333
331 GSP 0.417476 0.85
332 2MC 0.416667 0.75
333 3AD 0.416667 0.805556
334 FYN 0.415385 0.802326
335 3KK 0.415385 0.784091
336 G2Q 0.415094 0.860759
337 K15 0.415094 0.702381
338 NA0 0.414062 0.906667
339 IVC 0.413534 0.793103
340 S8M 0.413462 0.759494
341 NHD 0.413223 0.905405
342 7RP 0.413043 0.901408
343 COK 0.412214 0.784091
344 CA6 0.412214 0.71134
345 MCD 0.412214 0.804598
346 SOP 0.412214 0.784091
347 NMX 0.409091 0.741935
348 CMC 0.409091 0.804598
349 1VU 0.409091 0.775281
350 CO6 0.409091 0.784091
351 AS 0.408602 0.810127
352 CNV FAD 0.408451 0.772727
353 ACK 0.406593 0.861111
354 QQY 0.406593 0.815789
355 6YU 0.40625 0.734043
356 SCD 0.406015 0.823529
357 CAJ 0.406015 0.804598
358 NAD BBN 0.405797 0.841463
359 8BR 0.404255 0.881579
360 GNP 0.403846 0.871795
361 APX 0.40367 0.907895
362 TM1 0.40367 0.77381
363 KB1 0.40367 0.719512
364 SLU 0.403226 0.770115
365 3HC 0.402985 0.793103
366 1HE 0.402985 0.766667
367 MLC 0.402985 0.804598
368 BCO 0.402985 0.784091
369 A1S 0.402985 0.784091
370 1CZ 0.402878 0.795455
371 CC5 0.402439 0.816901
372 NMN AMP PO4 0.401639 0.87013
373 FAQ 0.40146 0.784091
374 CAA 0.4 0.793103
375 COO 0.4 0.784091
376 2BA 0.4 0.915493
377 MCA 0.4 0.795455
378 YE1 0.4 0.793103
379 CMP 0.4 0.901408
380 NAD CJ3 0.4 0.811765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KXQ; Ligand: APR; Similar sites found: 111
This union binding pocket(no: 1) in the query (biounit: 4kxq.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NBW NAD 0.002768 0.4207 1.55642
2 3A3B RBF 0.01043 0.42055 1.57895
3 3A3B FMN 0.01802 0.40855 1.57895
4 1VHZ APR 0.0202 0.41391 2.0202
5 4PIO SAH 0.01025 0.4005 2.13523
6 4PIO AVI 0.01178 0.40026 2.13523
7 2BGM NAJ 0.002967 0.41794 2.15827
8 1KEW TYD 0.01624 0.40884 2.4911
9 2VDV SAM 0.01035 0.40844 2.84553
10 2F5Z FAD 0.002258 0.44233 2.84698
11 2JBM SRT 0.003228 0.46421 3.20285
12 4L80 OXL 0.01299 0.41541 3.20285
13 4FC7 NAP 0.01851 0.40057 3.2491
14 4FC7 COA 0.01851 0.40057 3.2491
15 2WSB NAD 0.006321 0.41951 3.54331
16 2C31 TZD 0.0002378 0.50778 3.55872
17 2C31 ADP 0.0002297 0.50778 3.55872
18 1NV8 MEQ 0.006126 0.40611 3.55872
19 1NV8 SAM 0.006783 0.4056 3.55872
20 1UAY ADN 0.008498 0.41245 3.71901
21 2Q28 ADP 0.00001362 0.49623 3.91459
22 3ZV6 NAD 0.002187 0.44095 3.91459
23 3ZV6 4HB 0.002304 0.44095 3.91459
24 2OBF F83 0.01072 0.41118 3.91459
25 3I9U DTU 0.01171 0.4161 4.18251
26 1U7T TDT 0.01117 0.40948 4.21456
27 5H6S HDH 0.0134 0.41955 4.27046
28 1U1I NAD 0.0115 0.40182 4.27046
29 3NUG NAD 0.006119 0.41011 4.45344
30 1ZQ9 SAM 0.00309 0.42106 4.62633
31 2C7G FAD 0.01159 0.41923 4.62633
32 4AP3 NAP 0.02421 0.40702 4.62633
33 2C7G ODP 0.02581 0.40246 4.62633
34 5ITV NAI 0.004202 0.41711 4.70588
35 3TN7 NJP 0.009966 0.40102 5.05837
36 2CDU FAD 0.00317 0.42846 5.33808
37 2GDZ NAD 0.00773 0.40449 5.99251
38 1V59 FAD 0.005443 0.42707 6.04982
39 5DX1 SFG 0.006163 0.40159 6.04982
40 5DWQ SFG 0.006354 0.40103 6.04982
41 1V5F FAD 0.0002323 0.50307 6.40569
42 1V5F TPP 0.03912 0.44857 6.40569
43 1NFQ NAI 0.007299 0.40806 6.66667
44 1PJS NAD 0.002282 0.40058 6.66667
45 3EYA FAD 0.0001717 0.40039 6.66667
46 1DMR PGD 0.005647 0.4404 6.76157
47 1WD4 AHR 0.01854 0.40792 6.76157
48 4YSX MLI 0.02652 0.40483 6.91489
49 2PT9 2MH 0.007259 0.41052 7.11744
50 1A5V Y3 0.02769 0.40574 7.59494
51 1D4O NAP 0.0002292 0.46466 8.15217
52 3IHG FAD 0.007715 0.40579 8.54093
53 1LSS NAD 0.00354 0.40429 8.57143
54 1P77 ATR 0.005093 0.44129 8.82353
55 1O97 AMP 0.0005009 0.48193 9.09091
56 1NM5 NAP 0.0007164 0.47134 10
57 1NM5 NAD 0.0007494 0.47134 10
58 1P7T PYR 0.006933 0.42045 10
59 4Y2H SAH 0.009169 0.41137 10
60 4Y2H 49K 0.01069 0.40841 10
61 2IVF MGD 0.01412 0.4021 10
62 1IY8 NAD 0.006007 0.41046 10.1124
63 1DJL NAP 0.0002017 0.40609 10.1449
64 1L3I SAH 0.005716 0.40596 10.4167
65 5BWD FUM 0.01867 0.41518 11.3879
66 5KXE 6Y2 0.03209 0.4025 11.5226
67 3AB4 LYS 0.02342 0.40277 11.7978
68 1XXR MAN 0.02124 0.4099 11.8012
69 3RNM FAD 0.002575 0.43979 12.069
70 5FA5 MTA 0.004725 0.42039 13.3333
71 3D3W NAP 0.01079 0.4019 13.3333
72 2XYQ SAH 0.002773 0.40184 13.3333
73 1PR9 NAP 0.0116 0.40053 13.3333
74 1T9D FAD 0.00003233 0.40079 13.5231
75 2OOR TXP 0.0001941 0.46942 14.9425
76 1PNO NAP 0.0001993 0.4722 15
77 5TVM PUT 0.009951 0.42238 16.6667
78 1V6A TRE 0.01545 0.41924 16.6667
79 1GET NAP 0.0201 0.415 16.6667
80 1GET FAD 0.01901 0.415 16.6667
81 1XSE NDP 0.008815 0.4131 16.6667
82 4CNK FAD 0.0122 0.4049 16.6667
83 5TVF PUT 0.01873 0.40466 16.6667
84 3L9W GSH 0.00715 0.40463 16.6667
85 3L9W AMP 0.008564 0.40385 16.6667
86 2RGO FAD 0.01441 0.40071 16.6667
87 3C6K MTA 0.01163 0.40378 16.726
88 3C6K SPD 0.01163 0.40378 16.726
89 4FGC PQ0 0.008473 0.43173 20
90 4USQ FAD 0.00315 0.42624 20
91 3GEG NAD 0.002448 0.42295 20
92 1MO9 KPC 0.01807 0.42251 20
93 1MO9 FAD 0.01893 0.42105 20
94 5BTX CMP 0.0248 0.41233 20
95 3F8D FAD 0.03056 0.40744 20
96 1GY8 NAD 0.008442 0.40411 20
97 3OFK SAH 0.009228 0.40358 20
98 3EGI ADP 0.002961 0.45345 23.3333
99 2V3V MGD 0.01274 0.42609 23.3333
100 4CQM NAP 0.005351 0.41132 23.3333
101 5XLA SIA 0.0296 0.40268 23.3333
102 5A3B APR 0.000001677 0.50914 25.6228
103 1N4W FAD 0.003824 0.43211 30
104 4DMG SAM 0.004677 0.42883 30
105 3DXY SAM 0.005167 0.42675 30
106 3VYW SAM 0.002871 0.41534 30
107 3GD4 NAD 0.0234 0.41458 30
108 3GD4 FAD 0.01664 0.41333 30
109 2IV2 MGD 0.007586 0.4119 30
110 1E6E FAD 0.01317 0.40141 30
111 3U31 NAD 0.00000008538 0.59809 38.0783
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