Receptor
PDB id Resolution Class Description Source Keywords
2H59 1.9 Å EC: 3.5.1.- SIR2 H116A-DEACETYLATED P53 PEPTIDE-3'-O-ACETYL ADP RIBOSE THERMOTOGA MARITIMA ROSSMANN FOLD ZN BINDING DOMAIN HYDROLASE
Ref.: INSIGHTS INTO THE SIRTUIN MECHANISM FROM TERNARY CO CONTAINING NAD(+) AND ACETYLATED PEPTIDE. STRUCTURE V. 14 1231 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3OD B:253;
Valid;
none;
submit data
601.352 C17 H25 N5 O15 P2 CC(=O...
APR A:252;
Valid;
none;
submit data
559.316 C15 H23 N5 O14 P2 c1nc(...
ZN A:1001;
B:1001;
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
1YC5 1.4 Å EC: 3.5.1.- SIR2-P53 PEPTIDE-NICOTINAMIDE THERMOTOGA MARITIMA SIR2 SIRTUIN SIR2TM SIRT1 P53 NICOTINAMIDE HYDROLASE
Ref.: MECHANISM OF SIRTUIN INHIBITION BY NICOTINAMIDE: ALTERING THE NAD(+) COSUBSTRATE SPECIFICITY OF A SIR2 ENZYME. MOL.CELL V. 17 855 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2H59 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 2H4H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2H4J - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
4 2H4F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1YC5 ic50 = 1 mM NCA C6 H6 N2 O c1cc(cnc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2H59 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 2H4H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2H4J - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
4 2H4F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1YC5 ic50 = 1 mM NCA C6 H6 N2 O c1cc(cnc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2H59 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 2H4H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2H4J - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
4 2H4F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1YC5 ic50 = 1 mM NCA C6 H6 N2 O c1cc(cnc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3OD; Similar ligands found: 428
No: Ligand ECFP6 Tc MDL keys Tc
1 3OD 1 1
2 OAD 0.782609 1
3 AR6 0.747126 0.972222
4 APR 0.747126 0.972222
5 A2D 0.746988 0.945205
6 9X8 0.726316 0.946667
7 BA3 0.709302 0.945205
8 AP5 0.701149 0.945205
9 B4P 0.701149 0.945205
10 AN2 0.693182 0.932432
11 M33 0.685393 0.958904
12 ADP 0.681818 0.945205
13 AGS 0.681319 0.896104
14 HEJ 0.677778 0.945205
15 ATP 0.677778 0.945205
16 AT4 0.674157 0.907895
17 5FA 0.67033 0.945205
18 AQP 0.67033 0.945205
19 CA0 0.666667 0.972603
20 AD9 0.663043 0.92
21 8LE 0.659574 0.946667
22 ACP 0.659341 0.92
23 KG4 0.659341 0.972603
24 A22 0.649485 0.932432
25 ANP 0.648936 0.92
26 5AL 0.642105 0.986111
27 KMQ 0.640777 0.959459
28 HQG 0.639175 0.958904
29 A1R 0.636364 0.884615
30 ADQ 0.636364 0.945946
31 A3R 0.636364 0.884615
32 PRX 0.634409 0.894737
33 OMR 0.633027 0.9
34 AMP 0.632184 0.917808
35 A 0.632184 0.917808
36 ACQ 0.631579 0.92
37 ADX 0.630435 0.851852
38 45A 0.629214 0.918919
39 ABM 0.629214 0.918919
40 8LH 0.628866 0.959459
41 SRP 0.628866 0.933333
42 50T 0.623656 0.906667
43 PAJ 0.62 0.935065
44 ATF 0.618557 0.907895
45 8LQ 0.616162 0.959459
46 QA7 0.616162 0.946667
47 JNT 0.613861 0.92
48 6YZ 0.612245 0.92
49 DQV 0.611111 0.958904
50 RBY 0.610526 0.933333
51 ADV 0.610526 0.933333
52 8QN 0.61 0.986111
53 OOB 0.61 0.958904
54 AMP MG 0.606742 0.90411
55 AMO 0.60396 0.959459
56 4AD 0.60396 0.946667
57 00A 0.598039 0.909091
58 DLL 0.598039 0.958904
59 A12 0.597826 0.907895
60 AP2 0.597826 0.907895
61 ME8 0.596154 0.8875
62 AU1 0.595745 0.92
63 B5Y 0.59434 0.946667
64 25L 0.590476 0.932432
65 SRA 0.588889 0.87013
66 PR8 0.586538 0.875
67 LAD 0.586538 0.886076
68 48N 0.585586 0.947368
69 ADP BEF 0.585106 0.917808
70 ADP MG 0.585106 0.917808
71 APC 0.583333 0.907895
72 AHX 0.582524 0.897436
73 T99 0.581633 0.907895
74 TAT 0.581633 0.907895
75 PTJ 0.580952 0.922078
76 BIS 0.580952 0.884615
77 TXA 0.580952 0.986301
78 NB8 0.580952 0.922078
79 1ZZ 0.580952 0.8875
80 6V0 0.580357 0.897436
81 DND 0.580357 0.959459
82 TXD 0.580357 0.909091
83 NAI 0.580357 0.909091
84 NAX 0.580357 0.875
85 FA5 0.579439 0.933333
86 B5M 0.579439 0.946667
87 25A 0.578431 0.918919
88 5SV 0.578431 0.85
89 CNA 0.577586 0.933333
90 3UK 0.576923 0.945946
91 V2G 0.575758 0.897436
92 TXE 0.575221 0.909091
93 A2R 0.574257 0.958904
94 F2R 0.57265 0.865854
95 WAQ 0.571429 0.909091
96 B5V 0.571429 0.933333
97 L3W 0.570175 0.933333
98 DAL AMP 0.568627 0.958904
99 MAP 0.568627 0.896104
100 SON 0.568421 0.933333
101 GAP 0.565657 0.92
102 9ZA 0.563107 0.934211
103 OZV 0.563107 0.945205
104 9ZD 0.563107 0.934211
105 APC MG 0.561224 0.893333
106 ATP MG 0.561224 0.917808
107 ADP PO3 0.561224 0.917808
108 AFH 0.558559 0.886076
109 AP0 0.556522 0.897436
110 9SN 0.555556 0.897436
111 BEF ADP 0.555556 0.893333
112 COD 0.554622 0.835294
113 ANP MG 0.554455 0.906667
114 GTA 0.553571 0.8875
115 FYA 0.551402 0.881579
116 G3A 0.54955 0.897436
117 LAQ 0.548673 0.864198
118 XAH 0.545455 0.841463
119 PAP 0.545455 0.931507
120 4UU 0.544643 0.921053
121 G5P 0.544643 0.897436
122 YLP 0.54386 0.865854
123 4UV 0.540541 0.921053
124 ALF ADP 0.539216 0.848101
125 VO4 ADP 0.539216 0.894737
126 4UW 0.53913 0.910256
127 TYM 0.534483 0.933333
128 A3D 0.532787 0.945946
129 NA7 0.53271 0.907895
130 GA7 0.530973 0.907895
131 YLB 0.529915 0.865854
132 YLC 0.529915 0.8875
133 139 0.529412 0.875
134 T5A 0.529412 0.865854
135 ADJ 0.529412 0.853659
136 LMS 0.526882 0.807229
137 UP5 0.525862 0.921053
138 A4P 0.525424 0.823529
139 EAD 0.523438 0.898734
140 FB0 0.522727 0.806818
141 ATP A A A 0.522523 0.905405
142 ATP A 0.522523 0.905405
143 80F 0.520325 0.865854
144 2A5 0.52 0.87013
145 ADP BMA 0.518519 0.92
146 MYR AMP 0.518182 0.864198
147 NAD 0.516393 0.932432
148 NAE 0.515873 0.921053
149 AOC 0.515789 0.8
150 ATR 0.514852 0.917808
151 AYB 0.512397 0.855422
152 RAB 0.511628 0.821918
153 ADN 0.511628 0.821918
154 XYA 0.511628 0.821918
155 5AS 0.510204 0.781609
156 G5A 0.509804 0.781609
157 AHZ 0.508621 0.864198
158 IOT 0.508333 0.833333
159 YLY 0.507937 0.855422
160 P1H 0.507576 0.876543
161 AVV 0.504673 0.873418
162 4TC 0.504202 0.897436
163 UPA 0.504202 0.909091
164 YLA 0.504132 0.843373
165 0WD 0.504065 0.897436
166 7D4 0.5 0.857143
167 PPS 0.5 0.829268
168 NAQ 0.5 0.897436
169 BT5 0.5 0.833333
170 54H 0.5 0.811765
171 ITT 0.5 0.891892
172 VMS 0.5 0.811765
173 A3P 0.5 0.917808
174 NJP 0.495935 0.921053
175 JB6 0.495495 0.860759
176 TSB 0.495327 0.843373
177 A5A 0.495238 0.831325
178 EP4 0.494505 0.75641
179 5CD 0.494382 0.783784
180 A4D 0.494382 0.797297
181 D4F 0.492188 0.864198
182 7MC 0.491667 0.888889
183 LPA AMP 0.491525 0.841463
184 ARG AMP 0.491379 0.831325
185 7MD 0.491379 0.8875
186 7D3 0.489796 0.857143
187 DZD 0.488 0.886076
188 TAD 0.487179 0.886076
189 AMP DBH 0.486957 0.894737
190 52H 0.485981 0.802326
191 6AD 0.485714 0.886076
192 3AM 0.484211 0.878378
193 MTA 0.483871 0.776316
194 5N5 0.483146 0.797297
195 9K8 0.482143 0.755556
196 NVA LMS 0.481818 0.775281
197 8X1 0.481481 0.755556
198 53H 0.481481 0.802326
199 JSQ 0.480769 0.896104
200 HFD 0.480769 0.896104
201 H1Q 0.480392 0.88
202 BTX 0.48 0.821429
203 NAD IBO 0.479339 0.918919
204 NAD TDB 0.479339 0.918919
205 AR6 AR6 0.478632 0.918919
206 6FA 0.478261 0.865854
207 LEU LMS 0.477477 0.772727
208 SSA 0.476636 0.802326
209 3DH 0.473684 0.776316
210 ZID 0.473282 0.92
211 N0B 0.473282 0.843373
212 P5A 0.473214 0.747253
213 M2T 0.473118 0.7375
214 DTA 0.473118 0.766234
215 M24 0.472868 0.875
216 NSS 0.472727 0.802326
217 DSZ 0.472727 0.823529
218 LSS 0.472727 0.784091
219 ODP 0.472 0.886076
220 ALF ADP 3PG 0.471074 0.8625
221 AF3 ADP 3PG 0.471074 0.8625
222 FDA 0.471014 0.835294
223 A2P 0.47 0.90411
224 FNK 0.468531 0.806818
225 ARU 0.468468 0.839506
226 AMP NAD 0.468254 0.932432
227 5CA 0.46789 0.802326
228 NPW 0.467742 0.864198
229 NDP 0.467742 0.897436
230 NDC 0.467153 0.873418
231 ETB 0.465116 0.835294
232 DCA 0.465116 0.825581
233 J7C 0.464646 0.728395
234 NZQ 0.464 0.886076
235 TXP 0.464 0.897436
236 7D5 0.463158 0.831169
237 3AT 0.462264 0.918919
238 FAS 0.460993 0.876543
239 FAD 0.460993 0.876543
240 6RE 0.459184 0.719512
241 30N 0.458647 0.755319
242 COA 0.458015 0.825581
243 0T1 0.458015 0.825581
244 NAJ PZO 0.457364 0.85
245 P5F 0.453333 0.847059
246 NDE 0.452555 0.907895
247 5X8 0.451923 0.789474
248 CUU 0.451923 0.918919
249 ACO 0.451852 0.797753
250 38V 0.451128 0.864198
251 SFD 0.450704 0.755319
252 9JJ 0.449664 0.864198
253 V3L 0.448598 0.945205
254 DTP 0.448598 0.857143
255 62F 0.448276 0.864198
256 CAO 0.447761 0.797753
257 AMX 0.447761 0.835294
258 COS 0.447761 0.806818
259 F2N 0.447368 0.816092
260 GSU 0.447368 0.802326
261 KAA 0.447368 0.755556
262 2MC 0.446043 0.771739
263 NWW 0.445652 0.763889
264 6MZ 0.445545 0.905405
265 S4M 0.445545 0.670455
266 NO7 0.445455 0.883117
267 4TA 0.445312 0.831325
268 XNP 0.445312 0.851852
269 FAY 0.445205 0.8875
270 CMX 0.444444 0.847059
271 SCO 0.444444 0.847059
272 8PZ 0.444444 0.802326
273 NAJ PYZ 0.443609 0.809524
274 SA8 0.443396 0.753086
275 2AM 0.443299 0.891892
276 RFL 0.442177 0.845238
277 SOP 0.442029 0.806818
278 FCX 0.441176 0.818182
279 FAM 0.441176 0.806818
280 MAO 0.441176 0.761905
281 YSA 0.440678 0.781609
282 AV2 0.440367 0.868421
283 NEC 0.44 0.773333
284 PUA 0.439394 0.8625
285 DAT 0.438095 0.857143
286 SFG 0.438095 0.776316
287 HAX 0.437956 0.806818
288 GEK 0.4375 0.7625
289 SMM 0.436364 0.729412
290 S7M 0.436364 0.73494
291 IMO 0.435644 0.878378
292 A3N 0.435644 0.766234
293 SAM 0.435185 0.73494
294 FYN 0.434783 0.825581
295 3KK 0.434783 0.806818
296 ZAS 0.434343 0.746835
297 7DT 0.433962 0.931507
298 NA0 0.433824 0.933333
299 KGA 0.433566 0.765957
300 7DD 0.432692 0.931507
301 KGJ 0.432624 0.755319
302 K3K 0.432203 0.782051
303 OXK 0.431655 0.827586
304 MCD 0.431655 0.827586
305 CA6 0.431655 0.731959
306 YZS 0.431655 0.731959
307 KGP 0.431655 0.731959
308 COK 0.431655 0.806818
309 GJV 0.431373 0.710843
310 EEM 0.431193 0.73494
311 KOY 0.430894 0.828947
312 OVE 0.43 0.857143
313 A5D 0.429907 0.766234
314 CAA 0.429577 0.816092
315 B1U 0.428571 0.73913
316 CO6 0.428571 0.806818
317 NMX 0.428571 0.763441
318 CMC 0.428571 0.827586
319 1VU 0.428571 0.797753
320 LQJ 0.428571 0.893333
321 MC4 0.426573 0.763441
322 SAI 0.425926 0.759494
323 SAH 0.425926 0.769231
324 O02 0.425926 0.873418
325 FA9 0.425806 0.865854
326 A3G 0.425743 0.802632
327 DSH 0.425743 0.707317
328 SCD 0.425532 0.847059
329 CAJ 0.425532 0.827586
330 WSA 0.424 0.790698
331 BYC 0.423611 0.806818
332 KFV 0.423611 0.739583
333 CA8 0.423611 0.731959
334 V47 0.423423 0.810811
335 7L1 0.423358 0.797753
336 A1S 0.422535 0.806818
337 IVC 0.422535 0.816092
338 1HE 0.422535 0.788889
339 MLC 0.422535 0.827586
340 3HC 0.422535 0.816092
341 BCO 0.422535 0.806818
342 J4G 0.422414 0.921053
343 5AD 0.422222 0.75
344 DDS 0.422018 0.831169
345 1CZ 0.421769 0.818182
346 7C5 0.421488 0.820513
347 FAQ 0.42069 0.806818
348 FAJ 0.420382 0.855422
349 RGT 0.420168 0.933333
350 G1R 0.419643 0.909091
351 MCA 0.41958 0.818182
352 COO 0.41958 0.806818
353 LCV 0.41958 0.742268
354 SO5 0.41958 0.742268
355 YE1 0.41958 0.816092
356 NAP 0.419118 0.92
357 NAD CJ3 0.418919 0.813953
358 AAT 0.418182 0.690476
359 APU 0.417323 0.871795
360 YXR 0.416667 0.731959
361 SCA 0.416667 0.827586
362 YXS 0.416667 0.731959
363 NVA 2AD 0.416667 0.78481
364 2CP 0.416667 0.818182
365 DG1 0.416058 0.897436
366 1DG 0.416058 0.897436
367 Z5A 0.416058 0.802326
368 MHZ 0.415094 0.701149
369 NAD BBN 0.414966 0.843373
370 4YB 0.414634 0.784091
371 2SA 0.414414 0.933333
372 NWQ 0.414141 0.767123
373 A6D 0.413793 0.705882
374 COW 0.413793 0.797753
375 3CP 0.413793 0.827586
376 1GZ 0.413793 0.797753
377 2KQ 0.413793 0.808989
378 COF 0.413793 0.788889
379 IRC 0.413793 0.816092
380 HGG 0.413793 0.827586
381 PO4 PO4 A A A A PO4 0.413793 0.878378
382 N01 0.413534 0.932432
383 K3E 0.413223 0.772152
384 6C6 0.412844 0.835443
385 649 0.412698 0.747253
386 QXP 0.412281 0.767442
387 A3T 0.411215 0.849315
388 2VA 0.411215 0.826667
389 BCA 0.410959 0.797753
390 4CA 0.410959 0.797753
391 R2V 0.410256 0.767442
392 0FQ 0.409396 0.806818
393 6IA 0.409091 0.817073
394 0UM 0.408696 0.743902
395 HXC 0.408163 0.788889
396 GRA 0.408163 0.827586
397 CNV FAD 0.407895 0.795455
398 J7V 0.405797 0.857143
399 TAP 0.405797 0.860759
400 A7D 0.40566 0.75641
401 A3S 0.40566 0.813333
402 TGC 0.405405 0.818182
403 62X 0.405172 0.709302
404 128 0.404762 0.758621
405 AMZ 0.40404 0.891892
406 C2R 0.40404 0.905405
407 N5A 0.403846 0.74026
408 GGZ 0.403509 0.804878
409 2NE 0.402685 0.788889
410 S0N 0.402685 0.827586
411 CO8 0.402685 0.788889
412 N9V 0.402685 0.818182
413 CIC 0.402685 0.827586
414 QXG 0.401709 0.758621
415 K15 0.401709 0.72619
416 V1N 0.401639 0.918919
417 NMN AMP PO4 0.401515 0.871795
418 NHD 0.401515 0.906667
419 4KX 0.401316 0.78022
420 DCC 0.4 0.788889
421 UCC 0.4 0.788889
422 MYA 0.4 0.788889
423 MFK 0.4 0.788889
424 12D 0.4 0.767442
425 4CO 0.4 0.797753
426 71V 0.4 0.860759
427 5F9 0.4 0.788889
428 ST9 0.4 0.788889
Ligand no: 2; Ligand: APR; 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: 3OD; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: APR; 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 : 1YC5; Ligand: NCA; 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: 1yc5.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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