Receptor
PDB id Resolution Class Description Source Keywords
2OD7 2 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF YHST2 BOUND TO THE INTERMEDIATE ANALOGU AND AND ACEYLATED H4 PEPTIDE SACCHAROMYCES CEREVISIAE ZN BINDING DOMAIN ROSSMANN FOLD HYDROLASE
Ref.: STRUCTURAL BASIS FOR NICOTINAMIDE INHIBITION AND BA EXCHANGE IN SIR2 ENZYMES. MOL.CELL V. 25 463 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A1R A:1001;
Valid;
none;
submit data
542.332 C15 H24 N6 O12 P2 c1nc(...
ZN A:701;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OD9 2.05 Å EC: 3.5.1.- STRUCTURAL BASIS FOR NICOTINAMIDE INHIBITION AND BASE EXCHAN ENZYMES SACCHAROMYCES CEREVISIAE ZN BINDING PROTEIN ROSSMANN FOLD HYDROLASE
Ref.: STRUCTURAL BASIS FOR NICOTINAMIDE INHIBITION AND BA EXCHANGE IN SIR2 ENZYMES. MOL.CELL V. 25 463 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2OD9 - A1R NCA n/a n/a
2 2OD7 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
3 2OD2 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
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 2OD9 - A1R NCA n/a n/a
2 2OD7 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
3 2OD2 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
4 2QQF - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
5 2QQG - A1R NCA n/a n/a
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 2OD9 - A1R NCA n/a n/a
2 2OD7 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
3 2OD2 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
4 2QQF - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
5 2QQG - A1R NCA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A1R; Similar ligands found: 359
No: Ligand ECFP6 Tc MDL keys Tc
1 A1R 1 1
2 A2D 0.78481 0.907895
3 BA3 0.743902 0.907895
4 A3R 0.736264 1
5 B4P 0.73494 0.907895
6 AP5 0.73494 0.907895
7 AN2 0.72619 0.896104
8 APR 0.72093 0.907895
9 AR6 0.72093 0.907895
10 ADP 0.714286 0.907895
11 ATP 0.709302 0.907895
12 HEJ 0.709302 0.907895
13 AT4 0.705882 0.873418
14 AQP 0.701149 0.907895
15 5FA 0.701149 0.907895
16 M33 0.697674 0.896104
17 AD9 0.693182 0.884615
18 AGS 0.693182 0.8625
19 ACP 0.689655 0.909091
20 HQG 0.666667 0.896104
21 AMP 0.662651 0.881579
22 A 0.662651 0.881579
23 A22 0.659574 0.896104
24 ANP 0.659341 0.884615
25 ACQ 0.659341 0.909091
26 ADX 0.659091 0.821429
27 CA0 0.659091 0.884615
28 5AL 0.652174 0.871795
29 KG4 0.651685 0.884615
30 50T 0.651685 0.871795
31 9X8 0.649485 0.8625
32 ATF 0.645161 0.873418
33 PRX 0.644444 0.860759
34 ABM 0.639535 0.858974
35 45A 0.639535 0.858974
36 JNT 0.639175 0.96
37 SRP 0.638298 0.922078
38 6YZ 0.638298 0.909091
39 3OD 0.636364 0.884615
40 AMP MG 0.635294 0.868421
41 OAD 0.632653 0.884615
42 ADQ 0.628866 0.909091
43 A12 0.625 0.922078
44 AP2 0.625 0.922078
45 8LH 0.621053 0.873418
46 8QN 0.618557 0.871795
47 8LE 0.617021 0.839506
48 SRA 0.616279 0.8375
49 AMO 0.612245 0.922078
50 4AD 0.612245 0.910256
51 ADP MG 0.611111 0.881579
52 ADP BEF 0.611111 0.881579
53 PR8 0.61 0.936709
54 APC 0.608696 0.922078
55 8LQ 0.608247 0.873418
56 TAT 0.606383 0.873418
57 T99 0.606383 0.873418
58 AU1 0.604396 0.884615
59 BIS 0.60396 0.851852
60 KMQ 0.601942 0.873418
61 G3A 0.6 0.841463
62 25L 0.598039 0.896104
63 PAJ 0.59596 0.853659
64 G5P 0.59434 0.841463
65 LAD 0.594059 0.924051
66 QA7 0.591837 0.839506
67 AP0 0.590909 0.841463
68 00A 0.59 0.829268
69 AHX 0.59 0.911392
70 DQV 0.588785 0.896104
71 ME8 0.588235 0.833333
72 NB8 0.588235 0.8875
73 DND 0.587156 0.873418
74 NAI 0.587156 0.851852
75 OZV 0.585859 0.907895
76 5SV 0.585859 0.841463
77 25A 0.585859 0.883117
78 OOB 0.585859 0.871795
79 ADP PO3 0.585106 0.881579
80 ADV 0.585106 0.922078
81 RBY 0.585106 0.922078
82 APC MG 0.585106 0.883117
83 ATP MG 0.585106 0.881579
84 V2G 0.583333 0.911392
85 TXE 0.581818 0.898734
86 BEF ADP 0.578947 0.858974
87 WAQ 0.578431 0.898734
88 ALF ADP 0.57732 0.817073
89 MAP 0.575758 0.8625
90 ADJ 0.575221 0.890244
91 DLL 0.574257 0.871795
92 GTA 0.574074 0.811765
93 FYA 0.572816 0.921053
94 PTJ 0.572816 0.819277
95 6V0 0.572727 0.864198
96 TXD 0.572727 0.898734
97 NAX 0.572727 0.865854
98 FA5 0.571429 0.897436
99 3UK 0.568627 0.860759
100 AFH 0.564815 0.876543
101 48N 0.563636 0.864198
102 B5V 0.563107 0.85
103 9SN 0.561905 0.819277
104 T5A 0.561404 0.879518
105 VO4 ADP 0.561224 0.860759
106 ANP MG 0.561224 0.871795
107 DAL AMP 0.56 0.848101
108 SON 0.55914 0.897436
109 UP5 0.558559 0.8625
110 1ZZ 0.557692 0.833333
111 TXA 0.557692 0.873418
112 A4P 0.557522 0.837209
113 GAP 0.556701 0.884615
114 CNA 0.556522 0.897436
115 9ZA 0.554455 0.829268
116 9ZD 0.554455 0.829268
117 OMR 0.553571 0.845238
118 F2R 0.551724 0.879518
119 XAH 0.551402 0.901235
120 80F 0.550847 0.835294
121 LMS 0.550562 0.77907
122 YLP 0.54955 0.902439
123 L3W 0.548673 0.873418
124 139 0.547826 0.9125
125 B5Y 0.542056 0.839506
126 B5M 0.542056 0.839506
127 2A5 0.541667 0.909091
128 TYM 0.539823 0.897436
129 7D4 0.536842 0.871795
130 4UU 0.536364 0.839506
131 YLC 0.535088 0.901235
132 4TC 0.535088 0.864198
133 YLB 0.535088 0.902439
134 A2R 0.534653 0.896104
135 COD 0.533898 0.892857
136 4UV 0.53211 0.839506
137 7D3 0.526882 0.871795
138 LAQ 0.526786 0.833333
139 YLY 0.52459 0.891566
140 ADP BMA 0.52381 0.884615
141 NA7 0.52381 0.947368
142 GA7 0.522523 0.897436
143 AOC 0.521739 0.769231
144 YLA 0.521368 0.902439
145 NAD 0.521008 0.871795
146 ITT 0.520833 0.857143
147 PAP 0.520408 0.894737
148 ATR 0.520408 0.881579
149 XYA 0.518072 0.813333
150 RAB 0.518072 0.813333
151 ADN 0.518072 0.813333
152 4UW 0.517544 0.809524
153 AYB 0.516949 0.891566
154 5AS 0.515789 0.795455
155 IOT 0.512821 0.891566
156 A3D 0.512397 0.860759
157 AVV 0.509615 0.911392
158 MYR AMP 0.509259 0.811765
159 ARG AMP 0.508929 0.845238
160 UPA 0.508621 0.875
161 BTX 0.508333 0.857143
162 5N5 0.505882 0.813333
163 BT5 0.504132 0.847059
164 HFD 0.5 0.8625
165 5CD 0.5 0.753247
166 8X1 0.5 0.788889
167 H1Q 0.5 0.846154
168 EP4 0.5 0.728395
169 A4D 0.5 0.789474
170 ATP A 0.5 0.87013
171 JSQ 0.5 0.8625
172 JB6 0.5 0.875
173 7D5 0.5 0.846154
174 ATP A A A 0.5 0.87013
175 7MD 0.495575 0.925
176 3AT 0.49505 0.907895
177 DTP 0.49505 0.921053
178 EAD 0.492188 0.843373
179 TAD 0.491228 0.876543
180 P5A 0.490741 0.820225
181 54H 0.490385 0.744444
182 VMS 0.490385 0.744444
183 A3P 0.489583 0.881579
184 MTA 0.488889 0.725
185 N0B 0.488189 0.902439
186 AF3 ADP 3PG 0.487179 0.809524
187 TSB 0.485714 0.772727
188 A5A 0.485437 0.761364
189 G5A 0.485149 0.816092
190 DAT 0.484848 0.921053
191 CUU 0.484848 0.907895
192 NAE 0.484127 0.839506
193 NAD IBO 0.483051 0.858974
194 NAD TDB 0.483051 0.858974
195 LPA AMP 0.482759 0.811765
196 AR6 AR6 0.482456 0.858974
197 SSA 0.480769 0.816092
198 NAQ 0.480315 0.819277
199 DZD 0.479675 0.924051
200 3DH 0.478261 0.725
201 AMP DBH 0.477876 0.8375
202 M2T 0.477778 0.690476
203 DTA 0.477778 0.759494
204 P1H 0.477273 0.823529
205 GSU 0.477064 0.775281
206 DSZ 0.476636 0.795455
207 ZID 0.476562 0.860759
208 52H 0.47619 0.736264
209 PPS 0.475728 0.8
210 6AD 0.475728 0.831325
211 NJP 0.47541 0.8625
212 ALF ADP 3PG 0.474576 0.809524
213 A2P 0.474227 0.868421
214 AHZ 0.474138 0.770115
215 3AM 0.473118 0.868421
216 D4F 0.472441 0.811765
217 53H 0.471698 0.736264
218 5CA 0.471698 0.816092
219 4TA 0.471545 0.845238
220 0WD 0.471545 0.841463
221 5X8 0.47 0.759494
222 NAJ PYZ 0.46875 0.761364
223 LEU LMS 0.46789 0.728261
224 M24 0.464567 0.8
225 J4G 0.463636 0.886076
226 FDA 0.463235 0.827586
227 6RE 0.463158 0.777778
228 NSS 0.462963 0.795455
229 LSS 0.462963 0.758242
230 NO7 0.462264 0.897436
231 NAJ PZO 0.460317 0.797619
232 6FA 0.459854 0.857143
233 AMP NAD 0.459677 0.848101
234 FB0 0.459259 0.862069
235 NDC 0.459259 0.864198
236 NDP 0.459016 0.841463
237 NVA LMS 0.458716 0.75
238 ARU 0.458716 0.809524
239 DSH 0.458333 0.810127
240 7MC 0.458333 0.902439
241 AV2 0.457143 0.835443
242 NZQ 0.455285 0.853659
243 NDE 0.455224 0.85
244 38V 0.453846 0.855422
245 IMO 0.453608 0.844156
246 J7C 0.453608 0.7875
247 A3N 0.453608 0.782051
248 FAS 0.453237 0.86747
249 SFD 0.453237 0.75
250 FAD 0.453237 0.86747
251 ZAS 0.452632 0.7625
252 V3L 0.451923 0.883117
253 ODP 0.451613 0.831325
254 KAA 0.45045 0.808989
255 S4M 0.44898 0.744186
256 GJV 0.44898 0.768293
257 6MZ 0.44898 0.846154
258 FAY 0.447552 0.878049
259 NPW 0.447154 0.855422
260 2AM 0.446809 0.881579
261 9K8 0.446429 0.677083
262 MAO 0.444444 0.797619
263 RFL 0.444444 0.837209
264 TXP 0.443548 0.8875
265 YSA 0.443478 0.775281
266 D5M 0.443299 0.894737
267 DA 0.443299 0.894737
268 O02 0.442308 0.8875
269 SAH 0.442308 0.7625
270 SFG 0.441176 0.769231
271 FNK 0.440559 0.820225
272 SMM 0.439252 0.704545
273 DDS 0.438095 0.87013
274 A7D 0.435644 0.794872
275 8PZ 0.434783 0.795455
276 EEM 0.433962 0.709302
277 NWW 0.433333 0.710526
278 OVE 0.43299 0.848101
279 SA8 0.432692 0.746988
280 62F 0.430556 0.901235
281 SAI 0.428571 0.753086
282 6C6 0.428571 0.897436
283 Z5A 0.428571 0.795455
284 GP3 0.428571 0.841463
285 A3G 0.428571 0.842105
286 FA9 0.427632 0.879518
287 P5F 0.426667 0.818182
288 WSA 0.42623 0.784091
289 5AD 0.425287 0.697368
290 XNP 0.425197 0.821429
291 G2R 0.424779 0.876543
292 SAM 0.424528 0.709302
293 6IA 0.424528 0.853659
294 7C5 0.423729 0.746988
295 7DT 0.423077 0.894737
296 9JJ 0.422819 0.811765
297 RGT 0.422414 0.873418
298 K3K 0.422414 0.775
299 G1R 0.422018 0.829268
300 A3S 0.421569 0.828947
301 7DD 0.421569 0.894737
302 GNH 0.420561 0.829268
303 7D7 0.420455 0.74026
304 PUA 0.419847 0.876543
305 A5D 0.419048 0.759494
306 LQJ 0.418803 0.883117
307 B1U 0.418803 0.697917
308 GGZ 0.418182 0.776471
309 TAP 0.41791 0.829268
310 MHZ 0.417476 0.776471
311 COA 0.416667 0.882353
312 PO4 PO4 A A A A PO4 0.415929 0.844156
313 71V 0.415842 0.829268
314 K3E 0.415254 0.7875
315 CMX 0.414815 0.882353
316 S8M 0.414414 0.777778
317 NEC 0.414141 0.74359
318 A3T 0.413462 0.792208
319 FAJ 0.412903 0.869048
320 S7M 0.412844 0.709302
321 GTP 0.412844 0.839506
322 DCA 0.412214 0.882353
323 ETB 0.412214 0.848837
324 F2N 0.411765 0.829545
325 GDP 0.411215 0.839506
326 NAP 0.410448 0.860759
327 AS 0.41 0.85
328 KOY 0.409836 0.753086
329 GCP 0.409091 0.841463
330 DZ4 0.407407 0.897436
331 1DG 0.407407 0.841463
332 AMX 0.407407 0.892857
333 DG1 0.407407 0.841463
334 AAT 0.407407 0.790123
335 N6P 0.40708 0.831169
336 Y3J 0.406593 0.679487
337 128 0.406504 0.714286
338 0T1 0.406015 0.882353
339 GSP 0.405405 0.8
340 4YB 0.404959 0.758242
341 CC5 0.404494 0.786667
342 NA0 0.404412 0.85
343 SCO 0.404412 0.882353
344 101 0.40404 0.894737
345 PGS 0.403846 0.807229
346 2SA 0.40367 0.897436
347 K15 0.403509 0.741176
348 G2Q 0.403509 0.876543
349 V1N 0.403361 0.858974
350 NHD 0.403101 0.848101
351 CA6 0.402878 0.78125
352 3L1 0.402174 0.84
353 3D1 0.402174 0.84
354 3AD 0.402174 0.8
355 QXP 0.401786 0.761364
356 6K6 0.401786 0.894737
357 GEK 0.401786 0.756098
358 V47 0.4 0.734177
359 8Q2 0.4 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: A1R; Similar ligands found: 2
No: Ligand Similarity coefficient
1 R7I 0.9708
2 R5I 0.9690
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OD9; Ligand: A1R 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: 2od9.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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