Receptor
PDB id Resolution Class Description Source Keywords
3SIG 1.28 Å EC: 3.2.1.143 THE X-RAY CRYSTAL STRUCTURE OF POLY(ADP-RIBOSE) GLYCOHYDROLA BOUND TO ADP-RIBOSE FROM THERMOMONOSPORA CURVATA THERMOMONOSPORA CURVATA POLY ADP RIBOSE HYDROLASE
Ref.: THE STRUCTURE AND CATALYTIC MECHANISM OF A POLY(ADP GLYCOHYDROLASE. NATURE V. 477 616 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AR6 A:280;
Valid;
none;
submit data
559.316 C15 H23 N5 O14 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SIG 1.28 Å EC: 3.2.1.143 THE X-RAY CRYSTAL STRUCTURE OF POLY(ADP-RIBOSE) GLYCOHYDROLA BOUND TO ADP-RIBOSE FROM THERMOMONOSPORA CURVATA THERMOMONOSPORA CURVATA POLY ADP RIBOSE HYDROLASE
Ref.: THE STRUCTURE AND CATALYTIC MECHANISM OF A POLY(ADP GLYCOHYDROLASE. NATURE V. 477 616 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3SII - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
2 3SIG - 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 3 families.
1 3SII - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
2 3SIG - 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 3 families.
1 3SII - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
2 3SIG - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AR6; Similar ligands found: 456
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 AP5 0.835616 0.971831
6 B4P 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 AQP 0.792208 0.971831
16 5FA 0.792208 0.971831
17 AD9 0.782051 0.945205
18 AGS 0.782051 0.92
19 ACP 0.779221 0.945205
20 AMP 0.753425 0.943662
21 A 0.753425 0.943662
22 3OD 0.747126 0.972222
23 HQG 0.746988 0.985915
24 PRX 0.746835 0.893333
25 9X8 0.744186 0.945946
26 OAD 0.744186 0.972222
27 CA0 0.74359 0.972222
28 ADX 0.74359 0.873418
29 ACQ 0.740741 0.945205
30 ANP 0.740741 0.945205
31 A22 0.738095 0.958333
32 50T 0.734177 0.931507
33 KG4 0.734177 0.972222
34 JNT 0.732558 0.945205
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 A3R 0.72093 0.907895
40 ADQ 0.72093 0.972222
41 A1R 0.72093 0.907895
42 AMP MG 0.72 0.929577
43 6YZ 0.714286 0.945205
44 AP2 0.705128 0.932432
45 A12 0.705128 0.932432
46 KMQ 0.703297 0.958904
47 SRA 0.697368 0.893333
48 5AL 0.690476 0.958333
49 8LE 0.690476 0.92
50 ADP MG 0.6875 0.943662
51 ADP BEF 0.6875 0.943662
52 APC 0.682927 0.932432
53 AU1 0.679012 0.945205
54 T99 0.678571 0.932432
55 TAT 0.678571 0.932432
56 QA7 0.678161 0.92
57 8LH 0.674419 0.932432
58 SRP 0.674419 0.932432
59 BIS 0.67033 0.907895
60 25L 0.663043 0.958333
61 4AD 0.662921 0.945946
62 8LQ 0.659091 0.932432
63 DLL 0.655556 0.958333
64 00A 0.655556 0.907895
65 ATP MG 0.654762 0.943662
66 APC MG 0.654762 0.917808
67 ADP PO3 0.654762 0.943662
68 8QN 0.651685 0.958333
69 OZV 0.651685 0.971831
70 5SV 0.651685 0.848101
71 25A 0.651685 0.944444
72 OOB 0.651685 0.958333
73 DQV 0.649485 0.958333
74 BEF ADP 0.647059 0.917808
75 PAJ 0.644444 0.909091
76 AMO 0.644444 0.958904
77 MAP 0.640449 0.92
78 OMR 0.64 0.875
79 AFH 0.639175 0.909091
80 AHX 0.637363 0.896104
81 FYA 0.634409 0.905405
82 V2G 0.632184 0.896104
83 3UK 0.630435 0.945205
84 NAX 0.63 0.873418
85 G3A 0.628866 0.896104
86 SON 0.626506 0.932432
87 VO4 ADP 0.625 0.918919
88 ALF ADP 0.625 0.87013
89 ANP MG 0.625 0.931507
90 B5V 0.623656 0.932432
91 PR8 0.623656 0.873418
92 LAD 0.623656 0.884615
93 WAQ 0.623656 0.907895
94 G5P 0.622449 0.896104
95 GAP 0.62069 0.918919
96 LMS 0.620253 0.82716
97 48N 0.62 0.921053
98 AP0 0.617647 0.896104
99 L3W 0.617647 0.932432
100 1ZZ 0.617021 0.8625
101 NB8 0.617021 0.921053
102 ME8 0.617021 0.8625
103 TXA 0.617021 0.958904
104 PTJ 0.617021 0.896104
105 GTA 0.616162 0.8625
106 FA5 0.614583 0.932432
107 NAI 0.613861 0.907895
108 DND 0.613861 0.958904
109 6V0 0.613861 0.896104
110 TXD 0.613861 0.907895
111 TXE 0.607843 0.907895
112 DAL AMP 0.604396 0.931507
113 9SN 0.604167 0.896104
114 UP5 0.598039 0.92
115 B5Y 0.597938 0.92
116 B5M 0.597938 0.92
117 9ZD 0.597826 0.907895
118 9ZA 0.597826 0.907895
119 XAH 0.591837 0.839506
120 RAB 0.589041 0.84507
121 XYA 0.589041 0.84507
122 ADN 0.589041 0.84507
123 2A5 0.586207 0.893333
124 4UV 0.585859 0.92
125 AOC 0.585366 0.821918
126 ADJ 0.584906 0.875
127 7D4 0.581395 0.88
128 ITT 0.581395 0.916667
129 A4P 0.580952 0.821429
130 ATR 0.579545 0.943662
131 PAP 0.579545 0.957747
132 CNA 0.579439 0.932432
133 ADP BMA 0.578947 0.945205
134 5AS 0.576471 0.77907
135 4UU 0.574257 0.92
136 GA7 0.574257 0.906667
137 F2R 0.574074 0.864198
138 5N5 0.573333 0.819444
139 7D3 0.571429 0.88
140 4TC 0.571429 0.896104
141 139 0.570093 0.873418
142 T5A 0.570093 0.841463
143 COD 0.568807 0.811765
144 JB6 0.56701 0.883117
145 A4D 0.565789 0.819444
146 5CD 0.565789 0.805556
147 EP4 0.564103 0.753247
148 LAQ 0.563107 0.8625
149 NA7 0.5625 0.932432
150 TYM 0.561905 0.932432
151 80F 0.558559 0.864198
152 YLP 0.557692 0.841463
153 G5A 0.555556 0.77907
154 JSQ 0.555556 0.92
155 HFD 0.555556 0.92
156 4UW 0.552381 0.884615
157 ATP A 0.55 0.930556
158 ATP A A A 0.55 0.930556
159 AVV 0.547368 0.896104
160 A3P 0.546512 0.943662
161 MYR AMP 0.545455 0.839506
162 7D5 0.54321 0.853333
163 G1R 0.542553 0.907895
164 UPA 0.542056 0.907895
165 YLB 0.542056 0.841463
166 YLC 0.542056 0.8625
167 NAD 0.540541 0.931507
168 H1Q 0.539326 0.90411
169 AMP DBH 0.539216 0.918919
170 TAD 0.538462 0.884615
171 DTA 0.5375 0.786667
172 M2T 0.5375 0.734177
173 3DH 0.536585 0.773333
174 AYB 0.536364 0.831325
175 EAD 0.533898 0.873418
176 AHZ 0.533333 0.839506
177 FB0 0.532787 0.784091
178 IOT 0.53211 0.831325
179 A3D 0.530973 0.918919
180 MTA 0.530864 0.773333
181 3AM 0.53012 0.902778
182 ARG AMP 0.528846 0.829268
183 AR6 AR6 0.528846 0.944444
184 A2P 0.528736 0.929577
185 YLA 0.527273 0.841463
186 6AD 0.526882 0.884615
187 PPS 0.526882 0.85
188 BTX 0.526786 0.819277
189 NAE 0.525862 0.894737
190 BT5 0.522124 0.831325
191 A5A 0.521277 0.807229
192 TSB 0.520833 0.819277
193 6RE 0.517647 0.7375
194 P1H 0.516393 0.851852
195 3AT 0.516129 0.944444
196 SSA 0.515789 0.8
197 7MD 0.514286 0.886076
198 52H 0.510417 0.77907
199 54H 0.510417 0.788235
200 VMS 0.510417 0.788235
201 NO7 0.510417 0.906667
202 NSS 0.510204 0.8
203 NAQ 0.508475 0.871795
204 ZAS 0.505882 0.766234
205 IMO 0.505747 0.902778
206 A3N 0.505747 0.786667
207 J7C 0.505747 0.746835
208 CUU 0.505495 0.944444
209 AV2 0.505263 0.891892
210 R5I 0.505263 0.918919
211 R7I 0.505263 0.918919
212 53H 0.505155 0.77907
213 8X1 0.505155 0.752809
214 5CA 0.505155 0.8
215 NVA LMS 0.50505 0.752809
216 ARU 0.50505 0.8375
217 9K8 0.504951 0.733333
218 ALF ADP 3PG 0.504587 0.860759
219 AF3 ADP 3PG 0.504587 0.860759
220 YLY 0.504274 0.831325
221 ZID 0.504202 0.918919
222 DTP 0.5 0.88
223 V3L 0.5 0.971831
224 2AM 0.5 0.916667
225 NAD TDB 0.5 0.917808
226 S4M 0.5 0.666667
227 6MZ 0.5 0.90411
228 LPA AMP 0.5 0.839506
229 FDA 0.5 0.811765
230 LEU LMS 0.5 0.75
231 NAD IBO 0.5 0.917808
232 FNK 0.496183 0.784091
233 6FA 0.496063 0.841463
234 DZD 0.495652 0.884615
235 P5A 0.49505 0.744444
236 DSZ 0.494949 0.821429
237 LSS 0.494949 0.761364
238 MAO 0.494382 0.759036
239 DSH 0.494253 0.725
240 M24 0.491525 0.873418
241 NJP 0.491228 0.92
242 O02 0.489362 0.896104
243 DAT 0.48913 0.88
244 5X8 0.48913 0.786667
245 SFD 0.488372 0.734043
246 FAD 0.488372 0.851852
247 FAS 0.488372 0.851852
248 NWW 0.4875 0.760563
249 D4F 0.487395 0.8625
250 NAJ PZO 0.487179 0.848101
251 0WD 0.486957 0.896104
252 NPW 0.486726 0.8625
253 7MC 0.486486 0.864198
254 7DT 0.483871 0.957747
255 7DD 0.483516 0.957747
256 GJV 0.483146 0.728395
257 OVE 0.482759 0.88
258 5AD 0.480519 0.746479
259 GSU 0.480392 0.8
260 KAA 0.480392 0.752809
261 NDE 0.48 0.906667
262 38V 0.479339 0.8625
263 N0B 0.479339 0.841463
264 A5D 0.478723 0.786667
265 ODP 0.478261 0.884615
266 RGT 0.47619 0.958904
267 XNP 0.474138 0.85
268 AMP NAD 0.474138 0.931507
269 4TA 0.474138 0.807229
270 NDP 0.473684 0.896104
271 62F 0.473684 0.8625
272 SFG 0.473118 0.773333
273 NDC 0.472441 0.871795
274 YSA 0.471698 0.77907
275 NAJ PYZ 0.471074 0.807229
276 ENP 0.470588 0.918919
277 FAY 0.470149 0.8625
278 NZQ 0.469565 0.884615
279 TXP 0.469565 0.896104
280 DDS 0.46875 0.853333
281 A7D 0.467391 0.776316
282 RFL 0.466667 0.821429
283 ENQ 0.466019 0.943662
284 AAT 0.463918 0.707317
285 SA8 0.463158 0.728395
286 7C5 0.462963 0.818182
287 MHZ 0.462366 0.697674
288 K3K 0.462264 0.802632
289 8PZ 0.462264 0.8
290 71V 0.461538 0.883117
291 F2N 0.460993 0.793103
292 NEC 0.460674 0.746667
293 A3G 0.460674 0.8
294 GGZ 0.46 0.825
295 6C6 0.458333 0.857143
296 SAI 0.458333 0.75641
297 SAH 0.458333 0.766234
298 B1U 0.457944 0.736264
299 LQJ 0.457944 0.917808
300 P5F 0.457143 0.823529
301 Y3J 0.45679 0.726027
302 PO4 PO4 A A A A PO4 0.456311 0.902778
303 7D7 0.455696 0.743243
304 SMM 0.454545 0.705882
305 V1N 0.453704 0.944444
306 K3E 0.453704 0.792208
307 6IA 0.453608 0.814815
308 SAM 0.453608 0.710843
309 J4G 0.451923 0.92
310 WSA 0.451327 0.788235
311 EEM 0.44898 0.710843
312 PGS 0.446809 0.858974
313 KOY 0.446429 0.826667
314 DCA 0.446281 0.802326
315 ETB 0.446281 0.811765
316 2SA 0.444444 0.932432
317 D5M 0.444444 0.853333
318 DA 0.444444 0.853333
319 GP3 0.443299 0.896104
320 9JJ 0.442857 0.8625
321 128 0.442478 0.776471
322 4YB 0.441441 0.781609
323 QXP 0.441176 0.764706
324 GEK 0.441176 0.759494
325 S7M 0.44 0.710843
326 Z5A 0.44 0.77907
327 V47 0.44 0.808219
328 30N 0.44 0.734043
329 AAM 0.43956 0.943662
330 0T1 0.439024 0.802326
331 COA 0.439024 0.802326
332 12D 0.4375 0.785714
333 FA9 0.4375 0.841463
334 C2R 0.436782 0.90411
335 AMZ 0.436782 0.890411
336 A3S 0.43617 0.810811
337 N6P 0.432692 0.888889
338 NWQ 0.431818 0.739726
339 FAJ 0.431507 0.831325
340 PUA 0.430894 0.860759
341 DG1 0.428571 0.896104
342 AMX 0.428571 0.811765
343 QXG 0.428571 0.755814
344 1DG 0.428571 0.896104
345 CAO 0.428571 0.775281
346 AIR 0.428571 0.875
347 N5O 0.428571 0.763158
348 A6D 0.428571 0.722892
349 TAP 0.428571 0.883117
350 COS 0.428571 0.784091
351 6K6 0.427184 0.90411
352 A3T 0.427083 0.821918
353 NIA 0.426966 0.8
354 PLP AAD 0.42623 0.733333
355 649 0.426087 0.744444
356 GTP 0.425743 0.894737
357 SCO 0.425197 0.823529
358 CMX 0.425197 0.823529
359 G2R 0.424528 0.860759
360 R2V 0.424528 0.764706
361 GDP 0.424242 0.894737
362 7RA 0.423913 0.930556
363 0UM 0.423077 0.719512
364 OXK 0.423077 0.804598
365 8Q2 0.422414 0.772727
366 ACO 0.421875 0.775281
367 FCX 0.421875 0.795455
368 FAM 0.421875 0.784091
369 GCP 0.421569 0.871795
370 NAP 0.420635 0.918919
371 O05 0.420561 0.821429
372 SXZ 0.420561 0.731707
373 GNH 0.42 0.883117
374 N5A 0.419355 0.736842
375 62X 0.419048 0.686047
376 K2H 0.419048 0.75641
377 APU 0.418803 0.87013
378 HAX 0.418605 0.784091
379 NVA 2AD 0.418367 0.759494
380 GKE 0.418182 0.884615
381 GDC 0.418182 0.884615
382 K2W 0.418182 0.740741
383 GDD 0.418182 0.884615
384 101 0.417582 0.853333
385 KY2 0.417476 0.710843
386 GSP 0.417476 0.85
387 2MC 0.416667 0.75
388 3AD 0.416667 0.805556
389 HDV 0.415842 0.868421
390 FYN 0.415385 0.802326
391 3KK 0.415385 0.784091
392 K15 0.415094 0.702381
393 G2Q 0.415094 0.860759
394 NA0 0.414062 0.906667
395 7L1 0.414062 0.775281
396 IVC 0.413534 0.793103
397 S8M 0.413462 0.759494
398 NHD 0.413223 0.905405
399 7RP 0.413043 0.901408
400 K38 0.412844 0.779221
401 MCD 0.412214 0.804598
402 COK 0.412214 0.784091
403 KGP 0.412214 0.71134
404 CA6 0.412214 0.71134
405 YZS 0.412214 0.71134
406 SOP 0.412214 0.784091
407 K2K 0.411215 0.7375
408 CZF 0.41 0.905405
409 KYB 0.409524 0.710843
410 CO6 0.409091 0.784091
411 NMX 0.409091 0.741935
412 KL2 0.409091 0.813333
413 CMC 0.409091 0.804598
414 1VU 0.409091 0.775281
415 AS 0.408602 0.810127
416 CNV FAD 0.408451 0.772727
417 K2R 0.407407 0.88
418 ACK 0.406593 0.861111
419 QQY 0.406593 0.815789
420 6YU 0.40625 0.734043
421 SCD 0.406015 0.823529
422 CAJ 0.406015 0.804598
423 DZ4 0.405941 0.857143
424 QBQ 0.405941 0.881579
425 NAD BBN 0.405797 0.841463
426 K3H 0.405405 0.75
427 9BG 0.404959 0.871795
428 KGA 0.404412 0.744681
429 EO7 0.404255 0.788235
430 8BR 0.404255 0.881579
431 GNP 0.403846 0.871795
432 9GM 0.403846 0.871795
433 KY5 0.40367 0.725
434 KB1 0.40367 0.719512
435 TM1 0.40367 0.77381
436 APX 0.40367 0.907895
437 SLU 0.403226 0.770115
438 BCO 0.402985 0.784091
439 KGJ 0.402985 0.734043
440 3HC 0.402985 0.793103
441 A1S 0.402985 0.784091
442 1HE 0.402985 0.766667
443 MLC 0.402985 0.804598
444 1CZ 0.402878 0.795455
445 CC5 0.402439 0.816901
446 NMN AMP PO4 0.401639 0.87013
447 FAQ 0.40146 0.784091
448 CAA 0.4 0.793103
449 LCV 0.4 0.721649
450 COO 0.4 0.784091
451 MCA 0.4 0.795455
452 YE1 0.4 0.793103
453 CMP 0.4 0.901408
454 NAD CJ3 0.4 0.811765
455 SO5 0.4 0.721649
456 2BA 0.4 0.915493
Similar Ligands (3D)
Ligand no: 1; Ligand: AR6; 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 : 3SIG; 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: 3sig.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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