Receptor
PDB id Resolution Class Description Source Keywords
2QQF 2 Å EC: 3.5.1.- HST2 BOUND TO ADP-HPD AND ACETYLATED HISTONE H4 SACCHAROMYCES CEREVISIAE SIR2 HST2 HISTONE DEACETYLASE SN1 HYDROLASE METAL-BINDINUCLEUS REPRESSOR TRANSCRIPTION TRANSCRIPTION REGULATION
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
2QQF 2 Å EC: 3.5.1.- HST2 BOUND TO ADP-HPD AND ACETYLATED HISTONE H4 SACCHAROMYCES CEREVISIAE SIR2 HST2 HISTONE DEACETYLASE SN1 HYDROLASE METAL-BINDINUCLEUS REPRESSOR TRANSCRIPTION TRANSCRIPTION REGULATION
Ref.: STRUCTURAL BASIS FOR NICOTINAMIDE INHIBITION AND BA EXCHANGE IN SIR2 ENZYMES. MOL.CELL V. 25 463 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2QQF - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
2 2QQG - A1R NCA n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 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 18 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
Ligand no: 1; Ligand: A1R; Similar ligands found: 329
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 AP5 0.73494 0.907895
6 B4P 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 5FA 0.701149 0.907895
15 AQP 0.701149 0.907895
16 M33 0.697674 0.896104
17 AGS 0.693182 0.8625
18 AD9 0.693182 0.884615
19 SAP 0.693182 0.8625
20 ACP 0.689655 0.909091
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 CA0 0.659091 0.884615
27 ADX 0.659091 0.821429
28 5AL 0.652174 0.871795
29 50T 0.651685 0.871795
30 9X8 0.649485 0.8625
31 ATF 0.645161 0.873418
32 PRX 0.644444 0.860759
33 ABM 0.639535 0.858974
34 6YZ 0.638298 0.909091
35 SRP 0.638298 0.922078
36 3OD 0.636364 0.884615
37 OAD 0.632653 0.884615
38 ADQ 0.628866 0.909091
39 A12 0.625 0.922078
40 AP2 0.625 0.922078
41 8QN 0.618557 0.871795
42 SRA 0.616279 0.8375
43 4AD 0.612245 0.910256
44 AMO 0.612245 0.922078
45 PR8 0.61 0.936709
46 APC 0.608696 0.922078
47 TAT 0.606383 0.873418
48 T99 0.606383 0.873418
49 AU1 0.604396 0.884615
50 BIS 0.60396 0.851852
51 G3A 0.6 0.841463
52 25L 0.598039 0.896104
53 PAJ 0.59596 0.853659
54 G5P 0.59434 0.841463
55 LAD 0.594059 0.924051
56 AP0 0.590909 0.841463
57 00A 0.59 0.829268
58 AHX 0.59 0.911392
59 DQV 0.588785 0.896104
60 NB8 0.588235 0.8875
61 ME8 0.588235 0.833333
62 DND 0.587156 0.873418
63 NAI 0.587156 0.851852
64 NXX 0.587156 0.873418
65 5SV 0.585859 0.841463
66 25A 0.585859 0.883117
67 OOB 0.585859 0.871795
68 ADP PO3 0.585106 0.881579
69 RBY 0.585106 0.922078
70 ADV 0.585106 0.922078
71 TXE 0.581818 0.898734
72 WAQ 0.578431 0.898734
73 ALF ADP 0.57732 0.817073
74 ADP ALF 0.57732 0.817073
75 MAP 0.575758 0.8625
76 ADJ 0.575221 0.890244
77 DLL 0.574257 0.871795
78 GTA 0.574074 0.811765
79 PTJ 0.572816 0.819277
80 FYA 0.572816 0.921053
81 6V0 0.572727 0.864198
82 TXD 0.572727 0.898734
83 NAX 0.572727 0.865854
84 YAP 0.571429 0.886076
85 FA5 0.571429 0.897436
86 3UK 0.568627 0.860759
87 AFH 0.564815 0.876543
88 48N 0.563636 0.864198
89 B5V 0.563107 0.85
90 9SN 0.561905 0.819277
91 T5A 0.561404 0.879518
92 DAL AMP 0.56 0.848101
93 SON 0.55914 0.897436
94 UP5 0.558559 0.8625
95 TXA 0.557692 0.873418
96 1ZZ 0.557692 0.833333
97 A4P 0.557522 0.837209
98 GAP 0.556701 0.884615
99 CNA 0.556522 0.897436
100 VO4 ADP 0.555556 0.871795
101 ADP VO4 0.555556 0.871795
102 9ZD 0.554455 0.829268
103 9ZA 0.554455 0.829268
104 OMR 0.553571 0.845238
105 F2R 0.551724 0.879518
106 XAH 0.551402 0.901235
107 80F 0.550847 0.835294
108 LMS 0.550562 0.77907
109 YLP 0.54955 0.902439
110 139 0.547826 0.9125
111 B5Y 0.542056 0.839506
112 B5M 0.542056 0.839506
113 2A5 0.541667 0.909091
114 TYM 0.539823 0.897436
115 7D4 0.536842 0.871795
116 4UU 0.536364 0.839506
117 4TC 0.535088 0.864198
118 YLC 0.535088 0.901235
119 YLB 0.535088 0.902439
120 A2R 0.534653 0.896104
121 COD 0.533898 0.892857
122 4UV 0.53211 0.839506
123 7D3 0.526882 0.871795
124 LAQ 0.526786 0.833333
125 YLY 0.52459 0.891566
126 ADP BMA 0.52381 0.884615
127 NA7 0.52381 0.947368
128 GA7 0.522523 0.897436
129 AOC 0.521739 0.769231
130 YLA 0.521368 0.902439
131 NAD 0.521008 0.871795
132 ITT 0.520833 0.857143
133 ATR 0.520408 0.881579
134 PAP 0.520408 0.894737
135 ADN 0.518072 0.813333
136 XYA 0.518072 0.813333
137 RAB 0.518072 0.813333
138 4UW 0.517544 0.809524
139 AYB 0.516949 0.891566
140 5AS 0.515789 0.795455
141 IOT 0.512821 0.891566
142 A3D 0.512397 0.860759
143 AVV 0.509615 0.911392
144 MYR AMP 0.509259 0.811765
145 ARG AMP 0.508929 0.845238
146 UPA 0.508621 0.875
147 BTX 0.508333 0.857143
148 5N5 0.505882 0.813333
149 A A 0.504673 0.858974
150 TYR AMP 0.504505 0.8625
151 BT5 0.504132 0.847059
152 7D5 0.5 0.846154
153 8X1 0.5 0.788889
154 ATP A A A 0.5 0.87013
155 HFD 0.5 0.8625
156 5CD 0.5 0.753247
157 EP4 0.5 0.728395
158 A4D 0.5 0.789474
159 JB6 0.5 0.875
160 7MD 0.495575 0.925
161 DTP 0.49505 0.921053
162 3AT 0.49505 0.907895
163 EAD 0.492188 0.843373
164 TAD 0.491228 0.876543
165 P5A 0.490741 0.820225
166 VMS 0.490385 0.744444
167 54H 0.490385 0.744444
168 A3P 0.489583 0.881579
169 MTA 0.488889 0.725
170 N0B 0.488189 0.902439
171 AF3 ADP 3PG 0.487179 0.809524
172 TSB 0.485714 0.772727
173 A5A 0.485437 0.761364
174 G5A 0.485149 0.816092
175 DAT 0.484848 0.921053
176 NAE 0.484127 0.839506
177 LPA AMP 0.482759 0.811765
178 AR6 AR6 0.482456 0.858974
179 SSA 0.480769 0.816092
180 NAQ 0.480315 0.819277
181 DZD 0.479675 0.924051
182 3DH 0.478261 0.725
183 AMP DBH 0.477876 0.8375
184 DTA 0.477778 0.759494
185 M2T 0.477778 0.690476
186 P1H 0.477273 0.823529
187 GSU 0.477064 0.775281
188 DSZ 0.476636 0.795455
189 ZID 0.476562 0.860759
190 52H 0.47619 0.736264
191 PPS 0.475728 0.8
192 6AD 0.475728 0.831325
193 NJP 0.47541 0.8625
194 A2P 0.474227 0.868421
195 AHZ 0.474138 0.770115
196 3AM 0.473118 0.868421
197 5CA 0.471698 0.816092
198 53H 0.471698 0.736264
199 4TA 0.471545 0.845238
200 0WD 0.471545 0.841463
201 5X8 0.47 0.759494
202 NAJ PYZ 0.46875 0.761364
203 M24 0.464567 0.8
204 FDA 0.463235 0.827586
205 6RE 0.463158 0.777778
206 NSS 0.462963 0.795455
207 LSS 0.462963 0.758242
208 NAJ PZO 0.460317 0.797619
209 6FA 0.459854 0.857143
210 AMP NAD 0.459677 0.848101
211 FB0 0.459259 0.862069
212 NDC 0.459259 0.864198
213 NDP 0.459016 0.841463
214 NVA LMS 0.458716 0.75
215 ARU 0.458716 0.809524
216 7MC 0.458333 0.902439
217 DSH 0.458333 0.810127
218 AV2 0.457143 0.835443
219 NZQ 0.455285 0.853659
220 NDE 0.455224 0.85
221 LEU LMS 0.454545 0.75
222 IMO 0.453608 0.844156
223 A3N 0.453608 0.782051
224 J7C 0.453608 0.7875
225 SFD 0.453237 0.75
226 FAD 0.453237 0.86747
227 FAS 0.453237 0.86747
228 ZAS 0.452632 0.7625
229 V3L 0.451923 0.883117
230 ODP 0.451613 0.831325
231 KAA 0.45045 0.808989
232 GJV 0.44898 0.768293
233 S4M 0.44898 0.744186
234 FAY 0.447552 0.878049
235 NPW 0.447154 0.855422
236 2AM 0.446809 0.881579
237 9K8 0.446429 0.677083
238 RFL 0.444444 0.837209
239 MAO 0.444444 0.797619
240 TXP 0.443548 0.8875
241 YSA 0.443478 0.775281
242 DA 0.443299 0.894737
243 D5M 0.443299 0.894737
244 SAH 0.442308 0.7625
245 SFG 0.441176 0.769231
246 FNK 0.440559 0.820225
247 SMM 0.439252 0.704545
248 DDS 0.438095 0.87013
249 G A A A 0.436508 0.819277
250 A G 0.436508 0.807229
251 A7D 0.435644 0.794872
252 8PZ 0.434783 0.795455
253 EEM 0.433962 0.709302
254 U A G G 0.433071 0.807229
255 OVE 0.43299 0.848101
256 SA8 0.432692 0.746988
257 62F 0.430556 0.901235
258 A3G 0.428571 0.842105
259 GP3 0.428571 0.841463
260 Z5A 0.428571 0.795455
261 A A A 0.428571 0.921053
262 SAI 0.428571 0.753086
263 6C6 0.428571 0.897436
264 FA9 0.427632 0.879518
265 P5F 0.426667 0.818182
266 U A 0.426357 0.829268
267 WSA 0.42623 0.784091
268 5AD 0.425287 0.697368
269 XNP 0.425197 0.821429
270 G2R 0.424779 0.876543
271 SAM 0.424528 0.709302
272 6IA 0.424528 0.853659
273 7C5 0.423729 0.746988
274 7DT 0.423077 0.894737
275 9JJ 0.422819 0.811765
276 RGT 0.422414 0.873418
277 G1R 0.422018 0.829268
278 A3S 0.421569 0.828947
279 7DD 0.421569 0.894737
280 GNH 0.420561 0.829268
281 7D7 0.420455 0.74026
282 PUA 0.419847 0.876543
283 A5D 0.419048 0.759494
284 GGZ 0.418182 0.776471
285 TAP 0.41791 0.829268
286 MHZ 0.417476 0.776471
287 COA 0.416667 0.882353
288 PO4 PO4 A A A A PO4 0.415929 0.844156
289 71V 0.415842 0.829268
290 CMX 0.414815 0.882353
291 S8M 0.414414 0.777778
292 NEC 0.414141 0.74359
293 A3T 0.413462 0.792208
294 S7M 0.412844 0.709302
295 GTP 0.412844 0.839506
296 ETB 0.412214 0.848837
297 DCA 0.412214 0.882353
298 F2N 0.411765 0.829545
299 GDP 0.411215 0.839506
300 NAP 0.410448 0.860759
301 AS 0.41 0.85
302 GCP 0.409091 0.841463
303 AAT 0.407407 0.790123
304 AMX 0.407407 0.892857
305 DG1 0.407407 0.841463
306 1DG 0.407407 0.841463
307 N6P 0.40708 0.831169
308 Y3J 0.406593 0.679487
309 128 0.406504 0.714286
310 0T1 0.406015 0.882353
311 GSP 0.405405 0.8
312 4YB 0.404959 0.758242
313 CC5 0.404494 0.786667
314 SCO 0.404412 0.882353
315 NA0 0.404412 0.85
316 101 0.40404 0.894737
317 PGS 0.403846 0.807229
318 2SA 0.40367 0.897436
319 K15 0.403509 0.741176
320 G2Q 0.403509 0.876543
321 V1N 0.403361 0.858974
322 NHD 0.403101 0.848101
323 CA6 0.402878 0.78125
324 3L1 0.402174 0.84
325 3AD 0.402174 0.8
326 3D1 0.402174 0.84
327 6K6 0.401786 0.894737
328 GEK 0.401786 0.756098
329 8Q2 0.4 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QQF; Ligand: A1R; 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: 2qqf.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QQF; Ligand: A1R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2qqf.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QQF; Ligand: A1R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qqf.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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