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 COMPLEXES 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 27 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 25 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 18 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
Ligand no: 1; Ligand: 3OD; Similar ligands found: 369
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 BA3 0.709302 0.945205
7 B4P 0.701149 0.945205
8 AP5 0.701149 0.945205
9 AN2 0.693182 0.932432
10 M33 0.685393 0.958904
11 ADP 0.681818 0.945205
12 SAP 0.681319 0.896104
13 AGS 0.681319 0.896104
14 ATP 0.677778 0.945205
15 AQP 0.67033 0.945205
16 5FA 0.67033 0.945205
17 CA0 0.666667 0.972603
18 AD9 0.663043 0.92
19 ACP 0.659341 0.92
20 A22 0.649485 0.932432
21 ANP 0.648936 0.92
22 5AL 0.642105 0.986111
23 A1R 0.636364 0.884615
24 ADQ 0.636364 0.945946
25 PRX 0.634409 0.894737
26 OMR 0.633027 0.9
27 AMP 0.632184 0.917808
28 A 0.632184 0.917808
29 ACQ 0.631579 0.92
30 ADX 0.630435 0.851852
31 ABM 0.629214 0.918919
32 SRP 0.628866 0.933333
33 50T 0.623656 0.906667
34 PAJ 0.62 0.935065
35 ATF 0.618557 0.907895
36 RBY 0.610526 0.933333
37 ADV 0.610526 0.933333
38 OOB 0.61 0.958904
39 8QN 0.61 0.986111
40 AMO 0.60396 0.959459
41 4AD 0.60396 0.946667
42 AMP MG 0.6 0.868421
43 00A 0.598039 0.909091
44 DLL 0.598039 0.958904
45 AP2 0.597826 0.907895
46 A12 0.597826 0.907895
47 ME8 0.596154 0.8875
48 AU1 0.595745 0.92
49 25L 0.590476 0.932432
50 SRA 0.588889 0.87013
51 LAD 0.586538 0.886076
52 PR8 0.586538 0.875
53 48N 0.585586 0.947368
54 APC 0.583333 0.907895
55 AHX 0.582524 0.897436
56 TAT 0.581633 0.907895
57 1ZZ 0.580952 0.8875
58 NB8 0.580952 0.922078
59 TXA 0.580952 0.986301
60 PTJ 0.580952 0.922078
61 BIS 0.580952 0.884615
62 6V0 0.580357 0.897436
63 DND 0.580357 0.959459
64 NAX 0.580357 0.875
65 NXX 0.580357 0.959459
66 TXD 0.580357 0.909091
67 NAI 0.580357 0.909091
68 FA5 0.579439 0.933333
69 ADP MG 0.578947 0.881579
70 5SV 0.578431 0.85
71 25A 0.578431 0.918919
72 CNA 0.577586 0.933333
73 3UK 0.576923 0.945946
74 TXE 0.575221 0.909091
75 A2R 0.574257 0.958904
76 BEF ADP 0.572917 0.858974
77 ADP BEF 0.572917 0.858974
78 WAQ 0.571429 0.909091
79 MAP 0.568627 0.896104
80 SON 0.568421 0.933333
81 GAP 0.565657 0.92
82 YAP 0.564815 0.921053
83 ADP PO3 0.561224 0.917808
84 AFH 0.558559 0.886076
85 AP0 0.556522 0.897436
86 ATP MG 0.555556 0.881579
87 9SN 0.555556 0.897436
88 COD 0.554622 0.835294
89 GTA 0.553571 0.8875
90 DAL AMP 0.553398 0.958904
91 FYA 0.551402 0.881579
92 G3A 0.54955 0.897436
93 ANP MG 0.54902 0.871795
94 LAQ 0.548673 0.864198
95 PAP 0.545455 0.931507
96 XAH 0.545455 0.841463
97 G5P 0.544643 0.897436
98 4UU 0.544643 0.921053
99 YLP 0.54386 0.865854
100 4UV 0.540541 0.921053
101 ADP ALF 0.539216 0.848101
102 ALF ADP 0.539216 0.848101
103 4UW 0.53913 0.910256
104 TYM 0.534483 0.933333
105 VO4 ADP 0.533981 0.906667
106 ADP VO4 0.533981 0.906667
107 A3D 0.532787 0.945946
108 NA7 0.53271 0.907895
109 YLB 0.529915 0.865854
110 YLC 0.529915 0.8875
111 ADJ 0.529412 0.853659
112 T5A 0.529412 0.865854
113 139 0.529412 0.875
114 A A 0.527778 0.893333
115 UP5 0.525862 0.921053
116 A4P 0.525424 0.823529
117 EAD 0.523438 0.898734
118 FB0 0.522727 0.806818
119 ATP A A A 0.522523 0.905405
120 2A5 0.52 0.87013
121 ADP BMA 0.518519 0.92
122 MYR AMP 0.518182 0.864198
123 NAD 0.516393 0.932432
124 NAE 0.515873 0.921053
125 AOC 0.515789 0.8
126 ATR 0.514852 0.917808
127 AYB 0.512397 0.855422
128 ADN 0.511628 0.821918
129 XYA 0.511628 0.821918
130 RAB 0.511628 0.821918
131 5AS 0.510204 0.781609
132 G5A 0.509804 0.781609
133 AHZ 0.508621 0.864198
134 IOT 0.508333 0.833333
135 YLY 0.507937 0.855422
136 P1H 0.507576 0.876543
137 AVV 0.504673 0.873418
138 UPA 0.504202 0.909091
139 4TC 0.504202 0.897436
140 YLA 0.504132 0.843373
141 0WD 0.504065 0.897436
142 ITT 0.5 0.891892
143 7D4 0.5 0.857143
144 VMS 0.5 0.811765
145 A3P 0.5 0.917808
146 54H 0.5 0.811765
147 BT5 0.5 0.833333
148 PPS 0.5 0.829268
149 NAQ 0.5 0.897436
150 NJP 0.495935 0.921053
151 JB6 0.495495 0.860759
152 TSB 0.495327 0.843373
153 A5A 0.495238 0.831325
154 EP4 0.494505 0.75641
155 A4D 0.494382 0.797297
156 5CD 0.494382 0.783784
157 7MC 0.491667 0.888889
158 LPA AMP 0.491525 0.841463
159 7MD 0.491379 0.8875
160 TYR AMP 0.491228 0.907895
161 7D3 0.489796 0.857143
162 DZD 0.488 0.886076
163 TAD 0.487179 0.886076
164 AMP DBH 0.486957 0.894737
165 52H 0.485981 0.802326
166 6AD 0.485714 0.886076
167 3AM 0.484211 0.878378
168 NAD IBO 0.483871 0.896104
169 MTA 0.483871 0.776316
170 5N5 0.483146 0.797297
171 53H 0.481481 0.802326
172 BTX 0.48 0.821429
173 AR6 AR6 0.478632 0.918919
174 6FA 0.478261 0.865854
175 SSA 0.476636 0.802326
176 3DH 0.473684 0.776316
177 N0B 0.473282 0.843373
178 ZID 0.473282 0.92
179 P5A 0.473214 0.747253
180 DTA 0.473118 0.766234
181 M2T 0.473118 0.7375
182 M24 0.472868 0.875
183 LSS 0.472727 0.784091
184 DSZ 0.472727 0.823529
185 NSS 0.472727 0.802326
186 ODP 0.472 0.886076
187 AF3 ADP 3PG 0.471074 0.8625
188 LA8 ALF 3PG 0.471074 0.8625
189 ALF ADP 3PG 0.471074 0.8625
190 FDA 0.471014 0.835294
191 ARG AMP 0.470588 0.831325
192 A2P 0.47 0.90411
193 FNK 0.468531 0.806818
194 ARU 0.468468 0.839506
195 NVA LMS 0.468468 0.784091
196 5CA 0.46789 0.802326
197 NDP 0.467742 0.897436
198 NPW 0.467742 0.864198
199 NDC 0.467153 0.873418
200 ETB 0.465116 0.835294
201 DCA 0.465116 0.825581
202 J7C 0.464646 0.728395
203 LEU LMS 0.464286 0.784091
204 NZQ 0.464 0.886076
205 TXP 0.464 0.897436
206 7D5 0.463158 0.831169
207 3AT 0.462264 0.918919
208 FAS 0.460993 0.876543
209 FAD 0.460993 0.876543
210 6RE 0.459184 0.719512
211 30N 0.458647 0.755319
212 COA 0.458015 0.825581
213 0T1 0.458015 0.825581
214 NAJ PZO 0.457364 0.85
215 G A A A 0.456693 0.85
216 P5F 0.453333 0.847059
217 NDE 0.452555 0.907895
218 5X8 0.451923 0.789474
219 ACO 0.451852 0.797753
220 A A A 0.451327 0.881579
221 AMP NAD 0.451128 0.933333
222 SFD 0.450704 0.755319
223 V3L 0.448598 0.945205
224 DTP 0.448598 0.857143
225 62F 0.448276 0.864198
226 COS 0.447761 0.806818
227 AMX 0.447761 0.835294
228 CAO 0.447761 0.797753
229 F2N 0.447368 0.816092
230 KAA 0.447368 0.755556
231 GSU 0.447368 0.802326
232 2MC 0.446043 0.771739
233 S4M 0.445545 0.670455
234 4TA 0.445312 0.831325
235 XNP 0.445312 0.851852
236 FAY 0.445205 0.8875
237 SCO 0.444444 0.847059
238 CMX 0.444444 0.847059
239 NAJ PYZ 0.443609 0.851852
240 SA8 0.443396 0.753086
241 2AM 0.443299 0.891892
242 RFL 0.442177 0.845238
243 SOP 0.442029 0.806818
244 MAO 0.441176 0.761905
245 FCX 0.441176 0.818182
246 FAM 0.441176 0.806818
247 YSA 0.440678 0.781609
248 AV2 0.440367 0.868421
249 NEC 0.44 0.773333
250 PUA 0.439394 0.8625
251 DAT 0.438095 0.857143
252 SFG 0.438095 0.776316
253 HAX 0.437956 0.806818
254 GEK 0.4375 0.7625
255 SMM 0.436364 0.729412
256 S7M 0.436364 0.73494
257 A3N 0.435644 0.766234
258 IMO 0.435644 0.878378
259 SAM 0.435185 0.73494
260 3KK 0.434783 0.806818
261 FYN 0.434783 0.825581
262 ZAS 0.434343 0.746835
263 7DT 0.433962 0.931507
264 NA0 0.433824 0.933333
265 7DD 0.432692 0.931507
266 MCD 0.431655 0.827586
267 OXK 0.431655 0.827586
268 CA6 0.431655 0.731959
269 COK 0.431655 0.806818
270 GJV 0.431373 0.710843
271 EEM 0.431193 0.73494
272 U A G G 0.430769 0.860759
273 OVE 0.43 0.857143
274 A5D 0.429907 0.766234
275 CAA 0.429577 0.816092
276 CMC 0.428571 0.827586
277 NMX 0.428571 0.763441
278 CO6 0.428571 0.806818
279 1VU 0.428571 0.797753
280 MC4 0.426573 0.763441
281 SAH 0.425926 0.769231
282 SAI 0.425926 0.759494
283 FA9 0.425806 0.865854
284 A3G 0.425743 0.802632
285 DSH 0.425743 0.707317
286 SCD 0.425532 0.847059
287 CAJ 0.425532 0.827586
288 WSA 0.424 0.790698
289 BYC 0.423611 0.806818
290 CA8 0.423611 0.731959
291 MLC 0.422535 0.827586
292 BCO 0.422535 0.806818
293 1HE 0.422535 0.788889
294 IVC 0.422535 0.816092
295 3HC 0.422535 0.816092
296 A1S 0.422535 0.806818
297 5AD 0.422222 0.75
298 DDS 0.422018 0.831169
299 1CZ 0.421769 0.818182
300 7C5 0.421488 0.820513
301 FAQ 0.42069 0.806818
302 RGT 0.420168 0.933333
303 G1R 0.419643 0.909091
304 YE1 0.41958 0.816092
305 COO 0.41958 0.806818
306 MCA 0.41958 0.818182
307 NAP 0.419118 0.92
308 NAD CJ3 0.418919 0.813953
309 AAT 0.418182 0.690476
310 APU 0.417323 0.871795
311 2CP 0.416667 0.818182
312 SCA 0.416667 0.827586
313 1DG 0.416058 0.897436
314 Z5A 0.416058 0.802326
315 DG1 0.416058 0.897436
316 MHZ 0.415094 0.701149
317 NAD BBN 0.414966 0.843373
318 4YB 0.414634 0.784091
319 2SA 0.414414 0.933333
320 PO4 PO4 A A A A PO4 0.413793 0.878378
321 COF 0.413793 0.788889
322 2KQ 0.413793 0.808989
323 1GZ 0.413793 0.797753
324 HGG 0.413793 0.827586
325 3CP 0.413793 0.827586
326 IRC 0.413793 0.816092
327 COW 0.413793 0.797753
328 A6D 0.413793 0.705882
329 N01 0.413534 0.932432
330 6C6 0.412844 0.835443
331 649 0.412698 0.747253
332 2VA 0.411215 0.826667
333 A3T 0.411215 0.849315
334 BCA 0.410959 0.797753
335 4CA 0.410959 0.797753
336 0FQ 0.409396 0.806818
337 6IA 0.409091 0.817073
338 0UM 0.408696 0.743902
339 GRA 0.408163 0.827586
340 HXC 0.408163 0.788889
341 CNV FAD 0.407895 0.795455
342 TAP 0.405797 0.860759
343 J7V 0.405797 0.857143
344 A7D 0.40566 0.75641
345 A3S 0.40566 0.813333
346 TGC 0.405405 0.818182
347 62X 0.405172 0.709302
348 128 0.404762 0.758621
349 C2R 0.40404 0.905405
350 AMZ 0.40404 0.891892
351 GGZ 0.403509 0.804878
352 CIC 0.402685 0.827586
353 CO8 0.402685 0.788889
354 2NE 0.402685 0.788889
355 S0N 0.402685 0.827586
356 K15 0.401709 0.72619
357 V1N 0.401639 0.918919
358 NHD 0.401515 0.906667
359 NMN AMP PO4 0.401515 0.871795
360 4KX 0.401316 0.78022
361 MYA 0.4 0.788889
362 12D 0.4 0.767442
363 MFK 0.4 0.788889
364 UCC 0.4 0.788889
365 ST9 0.4 0.788889
366 4CO 0.4 0.797753
367 5F9 0.4 0.788889
368 DCC 0.4 0.788889
369 71V 0.4 0.860759
Ligand no: 2; 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 : 1YC5; Ligand: NCA; Similar sites found: 112
This union binding pocket(no: 1) in the query (biounit: 1yc5.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LLZ GAL NGA 0.01913 0.42939 None
2 2BOS GLA GAL GLC NBU 0.02082 0.41447 None
3 2BOS GLA GAL GLC 0.02241 0.41119 None
4 2WSB NAD 0.004731 0.41109 None
5 3OFK SAH 0.0105 0.40846 1.38889
6 1DJL NAP 0.0008841 0.40171 1.93237
7 3RFV NAI 0.001531 0.41577 2.03252
8 3LL5 IP8 0.03317 0.40474 2.03252
9 3VYW SAM 0.008784 0.40241 2.03252
10 1D4O NAP 0.000878 0.42817 2.17391
11 3BP1 GUN 0.0001804 0.51966 2.43902
12 5MPT SAH 0.004176 0.42317 2.43902
13 4KRI SAH 0.003031 0.42234 2.43902
14 4AZT SAM 0.007545 0.41163 2.43902
15 3GXO SAH 0.01358 0.41018 2.43902
16 3CGD FAD 0.01903 0.40866 2.43902
17 3CGD COA 0.01903 0.40866 2.43902
18 2XYQ SAH 0.01129 0.40375 2.43902
19 3DXY SAM 0.001196 0.46558 2.75229
20 2HMT NAI 0.00788 0.40148 2.77778
21 1PZM 5GP 0.02682 0.40672 2.8436
22 2UYQ SAM 0.002307 0.46887 2.84553
23 3GU3 SAH 0.002437 0.45528 2.84553
24 5H6S HDH 0.01316 0.43064 2.84553
25 2ZWI C5P 0.02064 0.40866 2.84553
26 5ULP KB1 0.005851 0.40118 2.84553
27 1XDS SAM 0.02115 0.4009 2.84553
28 1WY7 SAH 0.008809 0.40236 2.89855
29 3DGY 2GP 0.04471 0.40022 3.09278
30 1O5O U5P 0.02471 0.40107 3.16742
31 2OG2 MLI 0.001941 0.46947 3.25203
32 3B9Q MLI 0.003373 0.45913 3.25203
33 3DEF GDP 0.003691 0.43318 3.25203
34 3I9U DTU 0.02547 0.40795 3.25203
35 4RDH AMP 0.01618 0.40307 3.25203
36 4PTN PYR 0.01941 0.40144 3.25203
37 3LCC SAH 0.005625 0.4209 3.40426
38 1P77 ATR 0.01728 0.42097 3.65854
39 2HK9 ATR 0.01215 0.42027 3.65854
40 2EJU SAH 0.004906 0.42002 3.65854
41 3HQP OXL 0.03435 0.41042 3.65854
42 4KRG SAH 0.01018 0.40907 3.65854
43 3P2E SAH 0.007068 0.40649 3.65854
44 1V5F FAD 0.0006045 0.46645 4.06504
45 2V3V MGD 0.008083 0.42232 4.06504
46 1GY8 NAD 0.001387 0.40451 4.06504
47 2Q1S NAI 0.009769 0.40106 4.06504
48 1SQL GUN 0.003052 0.46304 4.10959
49 4NTM 2K8 0.02976 0.40061 4.13223
50 4JWK CTN 0.03285 0.40015 4.14508
51 3LN9 FLC 0.0217 0.41558 4.31655
52 4YAG NAI 0.003461 0.4186 4.47154
53 5HJM MTA 0.005667 0.41385 4.47154
54 5CDH TLA 0.01911 0.40107 4.47154
55 5F8F SFG 0.00722 0.41954 4.87805
56 2YX1 SFG 0.008809 0.4192 4.87805
57 1NW5 SAM 0.00632 0.41176 4.87805
58 5THY SAH 0.006601 0.40777 4.87805
59 5X62 SAH 0.01209 0.40565 4.87805
60 3VC1 SAH 0.007323 0.40283 4.87805
61 4UP4 NDG 0.04652 0.4011 4.87805
62 3BXO SAM 0.01316 0.41082 5.02092
63 3RKR NAP 0.02308 0.40621 5.28455
64 3W5J GDP 0.02714 0.41339 5.39216
65 4N49 SAM 0.006808 0.40719 5.69106
66 2HNK SAH 0.01059 0.40188 5.69106
67 1UAY ADN 0.01487 0.40828 5.78512
68 2C3W GLC GLC GLC GLC 0.03216 0.40915 5.88235
69 4NEC SAH 0.006068 0.42307 6.50407
70 4X7Y SAH 0.004554 0.41275 6.91057
71 1VMK GUN 0.02525 0.40958 6.91057
72 5K7U SAM 0.01073 0.40476 6.91057
73 5IL1 SAM 0.005639 0.41731 7.07547
74 1JG3 ADN 0.01111 0.40407 7.23404
75 1ZX5 LFR 0.03129 0.41108 7.31707
76 1RL4 BL5 0.04454 0.40568 7.44681
77 2EG5 SAH 0.009396 0.41785 7.72358
78 1ZQ9 SAM 0.005129 0.41916 8.13008
79 3IB1 IMN 0.03222 0.40657 8.13008
80 4L6H HCS 0.03331 0.40623 8.13008
81 4QTU SAM 0.009563 0.40081 8.14815
82 4AMV F6R 0.01723 0.40178 8.53659
83 1HGX 5GP 0.01358 0.42204 9.28962
84 2C31 ADP 0.002416 0.44457 9.34959
85 2C31 TZD 0.002497 0.44457 9.34959
86 2VDV SAM 0.004267 0.43428 9.34959
87 3BGD SAH 0.007058 0.40965 9.34959
88 2BZG SAH 0.004571 0.42141 9.48276
89 1H65 GDP 0.007817 0.4046 10
90 4DMG SAM 0.00242 0.45061 10.1626
91 3EGI ADP 0.002733 0.46328 10.1942
92 4XBA GMP 0.01172 0.41703 10.5
93 1EJ0 SAM 0.005029 0.41954 10.5556
94 1LVG ADP 0.04231 0.40022 10.6061
95 2IZ1 ATR 0.04047 0.40099 11.3821
96 3EYA FAD 0.0002624 0.45574 11.7886
97 4AFK FLC 0.01759 0.41877 13.8211
98 1L3I SAH 0.002639 0.40942 14.0625
99 3IP8 B85 0.001819 0.46165 14.2276
100 4YDD MD1 0.01356 0.41248 15.4472
101 4YDD MGD 0.01356 0.41248 15.4472
102 1KYQ NAD 0.004675 0.42458 15.8537
103 5E8J SAH 0.009277 0.41812 15.9091
104 3PT9 SAH 0.006874 0.41345 16.6667
105 2Q28 ADP 0.00007466 0.49639 17.8862
106 1PNO NAP 0.0007528 0.4181 18.3333
107 2OOR TXP 0.0007453 0.42782 18.9655
108 1G7C 5GP 0.01112 0.4222 21.2766
109 1LSS NAD 0.006531 0.41113 22.1429
110 5A3B APR 0.00000004742 0.58294 28.0488
111 3O7W SAM 0.01294 0.41118 38.8889
112 5W3X ACO 0.03461 0.40658 38.8889
113 3U31 NAD 0.00000001807 0.63949 50
114 1W1A NDG 0.04376 0.40149 50
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