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Receptor
PDB id Resolution Class Description Source Keywords
4BVH 1.9 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBIT EX-527 AND 2'-O-ACETYL-ADP-RIBOSE HOMO SAPIENS HYDROLASE INHIBITOR COMPLEX EX-527
Ref.: EX-527 INHIBITS SIRTUINS BY EXPLOITING THEIR UNIQUE NAD+-DEPENDENT DEACETYLATION MECHANISM PROC.NATL.ACAD.SCI.USA V. 110 E2772 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OCZ A:1393;
B:1392;
C:1394;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
248.708 C13 H13 Cl N2 O c1cc2...
EDO C:1399;
B:1395;
C:1396;
B:1394;
C:1398;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL B:1397;
A:1397;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
OAD C:1395;
A:1394;
Valid;
Valid;
none;
none;
submit data
601.352 C17 H25 N5 O15 P2 CC(=O...
ZN B:1396;
C:1400;
A:1395;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
NA A:1396;
Part of Protein;
none;
submit data
22.99 Na [Na+]
GOL C:1397;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
AR6 B:1393;
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
4JSR 1.7 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF HUMAN SIRT3 WITH ELT INHIBITOR 11C [N-{ CARBAMOYLTHIENO[3,2-D]PYRIMIDIN-4-YL)PIPERIDIN-4-YL]ETHYL}-E THYLTHIOPHENE-2,5-DICARBOXAMIDE] HOMO SAPIENS DEACETYLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF THIENO[3,2-D]PYRIMIDINE-6-CARBOXAMIDES POTENT INHIBITORS OF SIRT1, SIRT2, AND SIRT3. J.MED.CHEM. V. 56 3666 2013
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
2 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
3 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
4 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
5 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
6 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
7 4C7B - ARG HIS LYS FDL n/a n/a
8 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
9 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
10 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
11 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
12 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
13 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
14 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
2 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
3 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
4 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
5 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
6 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
7 4C7B - ARG HIS LYS FDL n/a n/a
8 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
9 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
10 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
11 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
12 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
13 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
14 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
50% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1SZD Kd = 29.16 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 1Q1A - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
3 1SZC - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
4 4RMG ic50 = 0.14 uM 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
5 4R8M - PRO LYS LYS THR GLY 3LX n/a n/a
6 4RMH - 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
7 5DY4 ic50 = 0.21 uM 5GN C22 H19 Br N4 O S2 Cc1cc(nc(n....
8 4Y6L - THR ALA ARG MYK SER THR GLY n/a n/a
9 5MAR ic50 = 41.2 uM 7KE C11 H11 Cl N2 O2 c1cc(ccc1c....
10 3ZGV - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
11 4Y6O - LEU PRO LYS MYK THR GLY GLY n/a n/a
12 4RMJ - NCA C6 H6 N2 O c1cc(cnc1)....
13 5DY5 ic50 = 0.118 uM 5GR C28 H27 N7 O2 S2 Cc1cc(nc(n....
14 5D7P ic50 = 20 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
15 4RMI - 3TK C18 H18 N4 O S2 Cc1cc(nc(n....
16 5Y0Z ic50 = 0.46 uM 8K9 C30 H44 N2 O3 CCC(C)(C)c....
17 5YQN ic50 = 93.7 uM L55 C26 H26 N6 O3 S Cc1cc(nc(n....
18 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
19 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
20 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
21 5YQM - A2X C20 H19 N3 O S2 Cc1cc(nc(n....
22 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
23 5YQL ic50 = 25.9 uM A2I C21 H21 N3 O2 S Cc1cc(nc(n....
24 5YQO ic50 = 0.815 uM L5C C26 H26 N6 O3 S Cc1cc(nc(n....
25 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
26 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
27 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
28 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
29 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
30 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
31 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
32 4C7B - ARG HIS LYS FDL n/a n/a
33 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
34 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
35 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
36 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
37 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
38 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
39 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
40 4I5I - 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OCZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 OCZ 1 1
2 4I5 0.821429 0.926829
3 2J2 0.754386 0.744186
Ligand no: 2; Ligand: OAD; Similar ligands found: 365
No: Ligand ECFP6 Tc MDL keys Tc
1 OAD 1 1
2 9X8 0.862069 0.946667
3 3OD 0.782609 1
4 A2D 0.765432 0.945205
5 OMR 0.76 0.9
6 AR6 0.744186 0.972222
7 APR 0.744186 0.972222
8 BA3 0.72619 0.945205
9 AP5 0.717647 0.945205
10 B4P 0.717647 0.945205
11 SAP 0.715909 0.896104
12 AGS 0.715909 0.896104
13 AN2 0.709302 0.932432
14 M33 0.701149 0.958904
15 ADP 0.697674 0.945205
16 ATP 0.693182 0.945205
17 HEJ 0.693182 0.945205
18 AT4 0.689655 0.907895
19 AQP 0.685393 0.945205
20 5FA 0.685393 0.945205
21 CA0 0.681818 0.972603
22 A22 0.680851 0.932432
23 AD9 0.677778 0.92
24 ACP 0.674157 0.92
25 5AL 0.655914 0.986111
26 PRX 0.648352 0.894737
27 AMP 0.647059 0.917808
28 A 0.647059 0.917808
29 ACQ 0.645161 0.92
30 ANP 0.645161 0.92
31 ADX 0.644444 0.851852
32 ABM 0.643678 0.918919
33 SRA 0.639535 0.87013
34 50T 0.637363 0.906667
35 ADQ 0.632653 0.945946
36 A3R 0.632653 0.884615
37 A1R 0.632653 0.884615
38 ATF 0.631579 0.907895
39 DLL 0.626263 0.958904
40 6YZ 0.625 0.92
41 SRP 0.625 0.933333
42 OOB 0.622449 0.958904
43 8QN 0.622449 0.986111
44 25L 0.617647 0.932432
45 PAJ 0.616162 0.935065
46 4AD 0.616162 0.946667
47 A12 0.611111 0.907895
48 AP2 0.611111 0.907895
49 00A 0.61 0.909091
50 1ZZ 0.607843 0.8875
51 RBY 0.606383 0.933333
52 ADV 0.606383 0.933333
53 25A 0.606061 0.918919
54 AMO 0.6 0.959459
55 WAQ 0.598039 0.909091
56 PR8 0.598039 0.875
57 SON 0.597826 0.933333
58 48N 0.59633 0.947368
59 APC 0.595745 0.907895
60 AHX 0.594059 0.897436
61 GAP 0.59375 0.92
62 T99 0.59375 0.907895
63 TAT 0.59375 0.907895
64 DQV 0.592593 0.958904
65 BIS 0.592233 0.884615
66 PTJ 0.592233 0.922078
67 ME8 0.592233 0.8875
68 TXA 0.592233 0.986301
69 AU1 0.591398 0.92
70 NXX 0.590909 0.959459
71 DND 0.590909 0.959459
72 9ZD 0.59 0.934211
73 9ZA 0.59 0.934211
74 5SV 0.59 0.85
75 3UK 0.588235 0.945946
76 A2R 0.585859 0.958904
77 F2R 0.582609 0.865854
78 B5V 0.582524 0.933333
79 LAD 0.582524 0.886076
80 DAL AMP 0.58 0.958904
81 NB8 0.576923 0.922078
82 FYA 0.576923 0.881579
83 NAI 0.576577 0.909091
84 TXD 0.576577 0.909091
85 NAX 0.576577 0.875
86 6V0 0.576577 0.897436
87 FA5 0.575472 0.933333
88 B5Y 0.575472 0.946667
89 B5M 0.575472 0.946667
90 CNA 0.573913 0.933333
91 ADP PO3 0.572917 0.917808
92 TXE 0.571429 0.909091
93 9SN 0.566038 0.897436
94 MAP 0.564356 0.896104
95 COD 0.564103 0.835294
96 GTA 0.563636 0.8875
97 YAP 0.560748 0.921053
98 G3A 0.559633 0.897436
99 LAQ 0.558559 0.864198
100 XAH 0.555556 0.841463
101 AFH 0.554545 0.886076
102 G5P 0.554545 0.897436
103 AP0 0.552632 0.897436
104 4UV 0.550459 0.921053
105 ADP ALF 0.55 0.848101
106 ALF ADP 0.55 0.848101
107 ADP VO4 0.544554 0.906667
108 VO4 ADP 0.544554 0.906667
109 MYR AMP 0.542056 0.864198
110 A3D 0.541667 0.945946
111 ATR 0.540816 0.917808
112 4UU 0.540541 0.921053
113 GA7 0.540541 0.907895
114 YLP 0.539823 0.865854
115 YLB 0.53913 0.865854
116 T5A 0.538462 0.865854
117 LMS 0.538462 0.807229
118 UP5 0.535088 0.921053
119 4UW 0.535088 0.910256
120 A4P 0.534483 0.823529
121 FB0 0.530769 0.806818
122 80F 0.528926 0.865854
123 ADP BMA 0.528302 0.92
124 NA7 0.528302 0.907895
125 YLC 0.525862 0.8875
126 UPA 0.525862 0.909091
127 ADJ 0.525424 0.853659
128 139 0.525424 0.875
129 PAP 0.525253 0.931507
130 NAD 0.525 0.932432
131 ADN 0.52381 0.821918
132 XYA 0.52381 0.821918
133 RAB 0.52381 0.821918
134 5AS 0.520833 0.781609
135 BT5 0.520661 0.833333
136 JB6 0.518519 0.860759
137 AHZ 0.517544 0.864198
138 TYM 0.517241 0.933333
139 IOT 0.516949 0.833333
140 2A5 0.515152 0.87013
141 4TC 0.512821 0.897436
142 NAE 0.512 0.921053
143 AOC 0.510638 0.8
144 7D4 0.510204 0.857143
145 ITT 0.510204 0.891892
146 A A 0.509259 0.893333
147 TYR AMP 0.508929 0.896104
148 AYB 0.508333 0.855422
149 EAD 0.507812 0.898734
150 5CD 0.505747 0.783784
151 EP4 0.505618 0.75641
152 G5A 0.504951 0.781609
153 A5A 0.504854 0.831325
154 TSB 0.504762 0.843373
155 ATP A A A 0.504505 0.905405
156 ARG AMP 0.5 0.831325
157 YLA 0.5 0.843373
158 AR6 AR6 0.5 0.918919
159 LPA AMP 0.5 0.841463
160 7D3 0.5 0.857143
161 NAQ 0.496063 0.897436
162 TAD 0.495652 0.886076
163 VMS 0.495238 0.811765
164 54H 0.495238 0.811765
165 52H 0.495238 0.802326
166 6AD 0.495146 0.886076
167 A3P 0.494845 0.917808
168 A2P 0.494845 0.90411
169 5N5 0.494253 0.797297
170 P1H 0.492424 0.876543
171 ODP 0.491803 0.886076
172 NJP 0.491803 0.921053
173 NVA LMS 0.490741 0.775281
174 53H 0.490566 0.802326
175 HFD 0.490196 0.896104
176 A4D 0.488636 0.797297
177 BTX 0.487805 0.821429
178 7MC 0.487395 0.888889
179 7MD 0.486957 0.8875
180 LEU LMS 0.486239 0.775281
181 AVV 0.485981 0.873418
182 SSA 0.485714 0.802326
183 3DH 0.483871 0.776316
184 2AM 0.483871 0.891892
185 DTA 0.483516 0.766234
186 M2T 0.483516 0.7375
187 AMP DBH 0.482456 0.894737
188 NSS 0.481481 0.802326
189 LSS 0.481481 0.784091
190 PPS 0.480769 0.829268
191 ZID 0.48062 0.92
192 YLY 0.480315 0.855422
193 AF3 ADP 3PG 0.478992 0.8625
194 3AM 0.478723 0.878378
195 MTA 0.478261 0.776316
196 9K8 0.477477 0.755556
197 ARU 0.477064 0.839506
198 8X1 0.476636 0.755556
199 5CA 0.476636 0.802326
200 0WD 0.475806 0.897436
201 NPW 0.47541 0.864198
202 NDP 0.47541 0.897436
203 6FA 0.474453 0.865854
204 7D5 0.473118 0.831169
205 DZD 0.472 0.886076
206 NZQ 0.471545 0.886076
207 TXP 0.471545 0.897436
208 V3L 0.471154 0.945205
209 NDE 0.470149 0.907895
210 OVE 0.46875 0.857143
211 M24 0.46875 0.875
212 6RE 0.46875 0.719512
213 P5A 0.468468 0.747253
214 DSZ 0.46789 0.823529
215 FAD 0.467626 0.876543
216 FAS 0.467626 0.876543
217 SFD 0.467626 0.755319
218 FDA 0.467153 0.835294
219 8PZ 0.464912 0.802326
220 62F 0.464789 0.864198
221 FNK 0.464789 0.806818
222 NAJ PZO 0.464567 0.85
223 AMP NAD 0.464 0.932432
224 5X8 0.460784 0.789474
225 J7C 0.459184 0.728395
226 N0B 0.458015 0.843373
227 SMM 0.457944 0.729412
228 3AT 0.457143 0.918919
229 9JJ 0.455782 0.864198
230 GSU 0.455357 0.802326
231 KAA 0.455357 0.755556
232 S4M 0.454545 0.670455
233 NDC 0.452555 0.873418
234 XNP 0.452381 0.851852
235 4TA 0.452381 0.831325
236 SA8 0.451923 0.753086
237 FAY 0.451389 0.8875
238 NA0 0.451128 0.933333
239 NAJ PYZ 0.450382 0.809524
240 MAO 0.45 0.761905
241 DCA 0.449612 0.825581
242 ETB 0.449612 0.835294
243 NEC 0.44898 0.773333
244 AV2 0.448598 0.868421
245 YSA 0.448276 0.781609
246 RFL 0.448276 0.845238
247 SFG 0.446602 0.776316
248 IMO 0.444444 0.878378
249 S7M 0.444444 0.73494
250 A3N 0.444444 0.766234
251 F2N 0.443709 0.816092
252 30N 0.443609 0.755319
253 DTP 0.443396 0.857143
254 SAM 0.443396 0.73494
255 ZAS 0.443299 0.746835
256 0T1 0.442748 0.825581
257 COA 0.442748 0.825581
258 7DT 0.442308 0.931507
259 7DD 0.441176 0.931507
260 7L1 0.440298 0.797753
261 P5F 0.44 0.847059
262 GJV 0.44 0.710843
263 EEM 0.439252 0.73494
264 A5D 0.438095 0.766234
265 ACO 0.437037 0.797753
266 NAP 0.43609 0.92
267 DSH 0.434343 0.707317
268 A3G 0.434343 0.802632
269 SAH 0.433962 0.769231
270 SAI 0.433962 0.759494
271 PO4 PO4 A A A A PO4 0.433628 0.878378
272 A A A 0.433628 0.881579
273 COS 0.432836 0.806818
274 1DG 0.432836 0.897436
275 AMX 0.432836 0.835294
276 TAP 0.432836 0.860759
277 DG1 0.432836 0.897436
278 CAO 0.432836 0.797753
279 DAT 0.432692 0.857143
280 GEK 0.432432 0.7625
281 5AD 0.431818 0.75
282 2MC 0.431655 0.771739
283 N01 0.430769 0.932432
284 G A A A 0.429688 0.85
285 A G 0.429688 0.860759
286 CMX 0.42963 0.847059
287 SCO 0.42963 0.847059
288 7C5 0.428571 0.820513
289 SOP 0.427536 0.806818
290 RGT 0.42735 0.933333
291 FCX 0.426471 0.818182
292 FAM 0.426471 0.806818
293 U A G G 0.426357 0.860759
294 AAT 0.425926 0.690476
295 NVA 2AD 0.424528 0.78481
296 HAX 0.423358 0.806818
297 MHZ 0.423077 0.701149
298 Z5A 0.422222 0.802326
299 FA9 0.422078 0.865854
300 2SA 0.422018 0.933333
301 4YB 0.421488 0.784091
302 CAJ 0.421429 0.827586
303 FYN 0.42029 0.825581
304 3KK 0.42029 0.806818
305 U A 0.419847 0.884615
306 649 0.419355 0.747253
307 WSA 0.419355 0.790698
308 A3T 0.419048 0.849315
309 1CZ 0.417808 0.818182
310 CA6 0.417266 0.731959
311 OXK 0.417266 0.827586
312 MCD 0.417266 0.827586
313 COK 0.417266 0.806818
314 6IA 0.416667 0.817073
315 DDS 0.416667 0.831169
316 8Q2 0.416 0.775281
317 0UM 0.415929 0.743902
318 CAA 0.415493 0.816092
319 MCA 0.415493 0.818182
320 G1R 0.414414 0.909091
321 CO6 0.414286 0.806818
322 1VU 0.414286 0.797753
323 NMX 0.414286 0.763441
324 CMC 0.414286 0.827586
325 PUA 0.413534 0.8625
326 A7D 0.413462 0.75641
327 A3S 0.413462 0.813333
328 MC4 0.412587 0.763441
329 C2R 0.412371 0.905405
330 AMZ 0.412371 0.891892
331 62X 0.412281 0.709302
332 SCD 0.411348 0.847059
333 GGZ 0.410714 0.804878
334 BYC 0.409722 0.806818
335 CA8 0.409722 0.731959
336 K15 0.408696 0.72619
337 IVC 0.408451 0.816092
338 BCO 0.408451 0.806818
339 1HE 0.408451 0.788889
340 3HC 0.408451 0.816092
341 MLC 0.408451 0.827586
342 A1S 0.408451 0.806818
343 71V 0.407767 0.860759
344 NHD 0.407692 0.906667
345 NMN AMP PO4 0.407692 0.871795
346 6C6 0.407407 0.835443
347 FAQ 0.406897 0.806818
348 12D 0.406504 0.767442
349 2VA 0.40566 0.826667
350 YE1 0.405594 0.816092
351 CO7 0.405594 0.806818
352 COO 0.405594 0.806818
353 SCA 0.402778 0.827586
354 2CP 0.402778 0.818182
355 SXZ 0.401709 0.756098
356 J7V 0.40146 0.857143
357 1GZ 0.4 0.797753
358 COF 0.4 0.788889
359 3CP 0.4 0.827586
360 IRC 0.4 0.816092
361 COW 0.4 0.797753
362 2KQ 0.4 0.808989
363 HGG 0.4 0.827586
364 128 0.4 0.758621
365 Y9Z 0.4 0.833333
Ligand no: 3; Ligand: AR6; Similar ligands found: 398
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 ADV 0.805195 0.958904
10 RBY 0.805195 0.958904
11 HEJ 0.802632 0.971831
12 ATP 0.802632 0.971831
13 AT4 0.8 0.932432
14 AN2 0.8 0.958333
15 5FA 0.792208 0.971831
16 AQP 0.792208 0.971831
17 AD9 0.782051 0.945205
18 AGS 0.782051 0.92
19 SAP 0.782051 0.92
20 ACP 0.779221 0.945205
21 A 0.753425 0.943662
22 AMP 0.753425 0.943662
23 3OD 0.747126 0.972222
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 A2R 0.72619 0.985915
34 ABM 0.723684 0.917808
35 ATF 0.722892 0.932432
36 A1R 0.72093 0.907895
37 ADQ 0.72093 0.972222
38 A3R 0.72093 0.907895
39 6YZ 0.714286 0.945205
40 A12 0.705128 0.932432
41 AP2 0.705128 0.932432
42 SRA 0.697368 0.893333
43 5AL 0.690476 0.958333
44 APC 0.682927 0.932432
45 AU1 0.679012 0.945205
46 TAT 0.678571 0.932432
47 T99 0.678571 0.932432
48 SRP 0.674419 0.932432
49 BIS 0.67033 0.907895
50 25L 0.663043 0.958333
51 4AD 0.662921 0.945946
52 DLL 0.655556 0.958333
53 00A 0.655556 0.907895
54 ADP PO3 0.654762 0.943662
55 8QN 0.651685 0.958333
56 5SV 0.651685 0.848101
57 OOB 0.651685 0.958333
58 25A 0.651685 0.944444
59 DQV 0.649485 0.958333
60 PAJ 0.644444 0.909091
61 AMO 0.644444 0.958904
62 MAP 0.640449 0.92
63 OMR 0.64 0.875
64 AFH 0.639175 0.909091
65 AHX 0.637363 0.896104
66 FYA 0.634409 0.905405
67 3UK 0.630435 0.945205
68 NAX 0.63 0.873418
69 G3A 0.628866 0.896104
70 SON 0.626506 0.932432
71 ALF ADP 0.625 0.87013
72 ADP ALF 0.625 0.87013
73 B5V 0.623656 0.932432
74 PR8 0.623656 0.873418
75 WAQ 0.623656 0.907895
76 LAD 0.623656 0.884615
77 G5P 0.622449 0.896104
78 GAP 0.62069 0.918919
79 LMS 0.620253 0.82716
80 48N 0.62 0.921053
81 ADP VO4 0.617977 0.931507
82 VO4 ADP 0.617977 0.931507
83 AP0 0.617647 0.896104
84 ME8 0.617021 0.8625
85 TXA 0.617021 0.958904
86 PTJ 0.617021 0.896104
87 1ZZ 0.617021 0.8625
88 NB8 0.617021 0.921053
89 GTA 0.616162 0.8625
90 FA5 0.614583 0.932432
91 TXD 0.613861 0.907895
92 NAI 0.613861 0.907895
93 6V0 0.613861 0.896104
94 DND 0.613861 0.958904
95 NXX 0.613861 0.958904
96 TXE 0.607843 0.907895
97 DAL AMP 0.604396 0.931507
98 9SN 0.604167 0.896104
99 UP5 0.598039 0.92
100 YAP 0.597938 0.92
101 B5Y 0.597938 0.92
102 B5M 0.597938 0.92
103 9ZD 0.597826 0.907895
104 9ZA 0.597826 0.907895
105 XAH 0.591837 0.839506
106 RAB 0.589041 0.84507
107 ADN 0.589041 0.84507
108 XYA 0.589041 0.84507
109 2A5 0.586207 0.893333
110 4UV 0.585859 0.92
111 AOC 0.585366 0.821918
112 ADJ 0.584906 0.875
113 7D4 0.581395 0.88
114 ITT 0.581395 0.916667
115 A4P 0.580952 0.821429
116 ATR 0.579545 0.943662
117 PAP 0.579545 0.957747
118 CNA 0.579439 0.932432
119 ADP BMA 0.578947 0.945205
120 5AS 0.576471 0.77907
121 4UU 0.574257 0.92
122 GA7 0.574257 0.906667
123 F2R 0.574074 0.864198
124 5N5 0.573333 0.819444
125 7D3 0.571429 0.88
126 4TC 0.571429 0.896104
127 139 0.570093 0.873418
128 T5A 0.570093 0.841463
129 COD 0.568807 0.811765
130 JB6 0.56701 0.883117
131 A4D 0.565789 0.819444
132 5CD 0.565789 0.805556
133 EP4 0.564103 0.753247
134 LAQ 0.563107 0.8625
135 NA7 0.5625 0.932432
136 TYM 0.561905 0.932432
137 80F 0.558559 0.864198
138 YLP 0.557692 0.841463
139 A A 0.556701 0.917808
140 G5A 0.555556 0.77907
141 HFD 0.555556 0.92
142 4UW 0.552381 0.884615
143 ATP A A A 0.55 0.930556
144 AVV 0.547368 0.896104
145 A3P 0.546512 0.943662
146 MYR AMP 0.545455 0.839506
147 7D5 0.54321 0.853333
148 G1R 0.542553 0.907895
149 YLC 0.542056 0.8625
150 UPA 0.542056 0.907895
151 YLB 0.542056 0.841463
152 NAD 0.540541 0.931507
153 TYR AMP 0.539216 0.894737
154 AMP DBH 0.539216 0.918919
155 TAD 0.538462 0.884615
156 DTA 0.5375 0.786667
157 M2T 0.5375 0.734177
158 3DH 0.536585 0.773333
159 AYB 0.536364 0.831325
160 EAD 0.533898 0.873418
161 AHZ 0.533333 0.839506
162 FB0 0.532787 0.784091
163 IOT 0.53211 0.831325
164 A3D 0.530973 0.918919
165 MTA 0.530864 0.773333
166 3AM 0.53012 0.902778
167 ARG AMP 0.528846 0.829268
168 AR6 AR6 0.528846 0.944444
169 A2P 0.528736 0.929577
170 YLA 0.527273 0.841463
171 6AD 0.526882 0.884615
172 PPS 0.526882 0.85
173 BTX 0.526786 0.819277
174 NAE 0.525862 0.894737
175 BT5 0.522124 0.831325
176 A5A 0.521277 0.807229
177 TSB 0.520833 0.819277
178 6RE 0.517647 0.7375
179 P1H 0.516393 0.851852
180 3AT 0.516129 0.944444
181 SSA 0.515789 0.8
182 7MD 0.514286 0.886076
183 54H 0.510417 0.788235
184 52H 0.510417 0.77907
185 VMS 0.510417 0.788235
186 NSS 0.510204 0.8
187 NAQ 0.508475 0.871795
188 ZAS 0.505882 0.766234
189 IMO 0.505747 0.902778
190 J7C 0.505747 0.746835
191 A3N 0.505747 0.786667
192 AV2 0.505263 0.891892
193 R5I 0.505263 0.918919
194 R7I 0.505263 0.918919
195 53H 0.505155 0.77907
196 5CA 0.505155 0.8
197 8X1 0.505155 0.752809
198 ARU 0.50505 0.8375
199 NVA LMS 0.50505 0.752809
200 9K8 0.504951 0.733333
201 AF3 ADP 3PG 0.504587 0.860759
202 YLY 0.504274 0.831325
203 ZID 0.504202 0.918919
204 S4M 0.5 0.666667
205 V3L 0.5 0.971831
206 FDA 0.5 0.811765
207 LEU LMS 0.5 0.752809
208 DTP 0.5 0.88
209 LPA AMP 0.5 0.839506
210 2AM 0.5 0.916667
211 FNK 0.496183 0.784091
212 6FA 0.496063 0.841463
213 DZD 0.495652 0.884615
214 P5A 0.49505 0.744444
215 DSZ 0.494949 0.821429
216 LSS 0.494949 0.761364
217 MAO 0.494382 0.759036
218 DSH 0.494253 0.725
219 M24 0.491525 0.873418
220 NJP 0.491228 0.92
221 5X8 0.48913 0.786667
222 DAT 0.48913 0.88
223 SFD 0.488372 0.734043
224 FAS 0.488372 0.851852
225 FAD 0.488372 0.851852
226 NAJ PZO 0.487179 0.848101
227 0WD 0.486957 0.896104
228 NPW 0.486726 0.8625
229 7MC 0.486486 0.864198
230 7DT 0.483871 0.957747
231 7DD 0.483516 0.957747
232 GJV 0.483146 0.728395
233 OVE 0.482759 0.88
234 5AD 0.480519 0.746479
235 GSU 0.480392 0.8
236 KAA 0.480392 0.752809
237 NDE 0.48 0.906667
238 N0B 0.479339 0.841463
239 A5D 0.478723 0.786667
240 ODP 0.478261 0.884615
241 RGT 0.47619 0.958904
242 XNP 0.474138 0.85
243 4TA 0.474138 0.807229
244 AMP NAD 0.474138 0.931507
245 62F 0.473684 0.8625
246 NDP 0.473684 0.896104
247 SFG 0.473118 0.773333
248 NDC 0.472441 0.871795
249 YSA 0.471698 0.77907
250 NAJ PYZ 0.471074 0.807229
251 ENP 0.470588 0.918919
252 FAY 0.470149 0.8625
253 TXP 0.469565 0.896104
254 NZQ 0.469565 0.884615
255 DDS 0.46875 0.853333
256 A7D 0.467391 0.776316
257 RFL 0.466667 0.821429
258 ENQ 0.466019 0.943662
259 AAT 0.463918 0.707317
260 SA8 0.463158 0.728395
261 7C5 0.462963 0.818182
262 MHZ 0.462366 0.697674
263 8PZ 0.462264 0.8
264 71V 0.461538 0.883117
265 G A A A 0.461538 0.848101
266 F2N 0.460993 0.793103
267 NEC 0.460674 0.746667
268 A3G 0.460674 0.8
269 GGZ 0.46 0.825
270 6C6 0.458333 0.857143
271 SAH 0.458333 0.766234
272 SAI 0.458333 0.75641
273 P5F 0.457143 0.823529
274 Y3J 0.45679 0.726027
275 A A A 0.456311 0.905405
276 PO4 PO4 A A A A PO4 0.456311 0.902778
277 7D7 0.455696 0.743243
278 SMM 0.454545 0.705882
279 V1N 0.453704 0.944444
280 6IA 0.453608 0.814815
281 SAM 0.453608 0.710843
282 WSA 0.451327 0.788235
283 U A 0.45 0.883117
284 A G 0.449153 0.858974
285 EEM 0.44898 0.710843
286 PGS 0.446809 0.858974
287 ETB 0.446281 0.811765
288 DCA 0.446281 0.802326
289 U A G G 0.445378 0.858974
290 2SA 0.444444 0.932432
291 D5M 0.444444 0.853333
292 DA 0.444444 0.853333
293 GP3 0.443299 0.896104
294 9JJ 0.442857 0.8625
295 128 0.442478 0.776471
296 4YB 0.441441 0.781609
297 GEK 0.441176 0.759494
298 Z5A 0.44 0.77907
299 30N 0.44 0.734043
300 S7M 0.44 0.710843
301 AAM 0.43956 0.943662
302 0T1 0.439024 0.802326
303 COA 0.439024 0.802326
304 12D 0.4375 0.785714
305 FA9 0.4375 0.841463
306 C2R 0.436782 0.90411
307 AMZ 0.436782 0.890411
308 A3S 0.43617 0.810811
309 N6P 0.432692 0.888889
310 PUA 0.430894 0.860759
311 COS 0.428571 0.784091
312 TAP 0.428571 0.883117
313 AMX 0.428571 0.811765
314 1DG 0.428571 0.896104
315 CAO 0.428571 0.775281
316 AIR 0.428571 0.875
317 A6D 0.428571 0.722892
318 DG1 0.428571 0.896104
319 6K6 0.427184 0.90411
320 A3T 0.427083 0.821918
321 NIA 0.426966 0.8
322 649 0.426087 0.744444
323 GTP 0.425743 0.894737
324 SCO 0.425197 0.823529
325 CMX 0.425197 0.823529
326 G2R 0.424528 0.860759
327 GDP 0.424242 0.894737
328 7RA 0.423913 0.930556
329 OXK 0.423077 0.804598
330 0UM 0.423077 0.719512
331 8Q2 0.422414 0.772727
332 FCX 0.421875 0.795455
333 FAM 0.421875 0.784091
334 ACO 0.421875 0.775281
335 GCP 0.421569 0.871795
336 NAP 0.420635 0.918919
337 SXZ 0.420561 0.731707
338 GNH 0.42 0.883117
339 62X 0.419048 0.686047
340 A U 0.418803 0.87013
341 APU 0.418803 0.87013
342 HAX 0.418605 0.784091
343 NVA 2AD 0.418367 0.759494
344 GDC 0.418182 0.884615
345 GKE 0.418182 0.884615
346 GDD 0.418182 0.884615
347 101 0.417582 0.853333
348 GSP 0.417476 0.85
349 3AD 0.416667 0.805556
350 2MC 0.416667 0.75
351 HDV 0.415842 0.868421
352 FYN 0.415385 0.802326
353 3KK 0.415385 0.784091
354 G2Q 0.415094 0.860759
355 K15 0.415094 0.702381
356 NA0 0.414062 0.906667
357 7L1 0.414062 0.775281
358 IVC 0.413534 0.793103
359 S8M 0.413462 0.759494
360 NHD 0.413223 0.905405
361 7RP 0.413043 0.901408
362 MCD 0.412214 0.804598
363 SOP 0.412214 0.784091
364 CA6 0.412214 0.71134
365 COK 0.412214 0.784091
366 1VU 0.409091 0.775281
367 CO6 0.409091 0.784091
368 NMX 0.409091 0.741935
369 CMC 0.409091 0.804598
370 AS 0.408602 0.810127
371 QQY 0.406593 0.815789
372 ACK 0.406593 0.861111
373 6YU 0.40625 0.734043
374 CAJ 0.406015 0.804598
375 SCD 0.406015 0.823529
376 EO7 0.404255 0.788235
377 8BR 0.404255 0.881579
378 GNP 0.403846 0.871795
379 9GM 0.403846 0.871795
380 APX 0.40367 0.907895
381 KB1 0.40367 0.719512
382 TM1 0.40367 0.77381
383 SLU 0.403226 0.770115
384 BCO 0.402985 0.784091
385 MLC 0.402985 0.804598
386 3HC 0.402985 0.793103
387 1HE 0.402985 0.766667
388 A1S 0.402985 0.784091
389 1CZ 0.402878 0.795455
390 CC5 0.402439 0.816901
391 NMN AMP PO4 0.401639 0.87013
392 FAQ 0.40146 0.784091
393 COO 0.4 0.784091
394 YE1 0.4 0.793103
395 MCA 0.4 0.795455
396 CAA 0.4 0.793103
397 2BA 0.4 0.915493
398 CMP 0.4 0.901408
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JSR; Ligand: 1NQ; Similar sites found with APoc: 106
This union binding pocket(no: 1) in the query (biounit: 4jsr.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 4OWK NGA None
2 4XCP PLM None
3 1OD6 PNS None
4 3RKR NAP 1.52672
5 5HS2 CTP 1.72414
6 2GGX NPJ 1.875
7 4KRG SAH 2.10526
8 6AYU F6P 2.10526
9 2VFT SOR 2.10526
10 3GU3 SAH 2.11268
11 1Y13 BIO 2.20994
12 5NM7 GLY 2.25564
13 2BHZ MAL 2.45614
14 4M1U A2G MBG 2.45614
15 5L44 K26 2.45614
16 1UKG MMA 2.45614
17 1Q8S MAN MMA 2.45614
18 2PHX MAN MAN 2.45614
19 2RHO GDP 2.45614
20 1QPR PHT 2.46479
21 3NJQ NJQ 2.59067
22 4CQM NAP 2.68199
23 4TQK NAG 2.80702
24 1T9D FAD 2.80702
25 3L9W AMP 2.80702
26 3VYW SAM 2.80702
27 2XG5 EC5 2.89017
28 2XG5 EC2 2.89017
29 2PAR TMP 2.98507
30 1DQN IMU 3.04348
31 5N53 8NB 3.07692
32 2XWL CTP 3.13901
33 5BV3 M7G 3.15789
34 4I9B NAD 3.15789
35 3I9U DTU 3.42205
36 4PEG 5GP 3.50877
37 6D3U 83Y BDP 83Y GCD 3.50877
38 4GNC ASO 3.50877
39 2ZX2 RAM 3.58974
40 1VHT BA3 3.66972
41 6AZQ C5J 3.81679
42 5GVR LMR 3.84615
43 2Q28 ADP 3.85965
44 5X7Q GLC GLC GLC GLC 3.85965
45 5X7Q GLC GLC GLC 3.85965
46 3G5N PB2 3.85965
47 4V3C C 3.85965
48 1YBH FAD 3.85965
49 3BFV ADP 4.05904
50 5LU5 M7P 4.06091
51 3BP1 GUN 4.21053
52 1IZC PYR 4.21053
53 6EOM ALA LYS 4.21053
54 1TZJ A3B 4.21053
55 4JGT PYR 4.21053
56 5WP5 SAH 4.21053
57 3EGI ADP 4.36893
58 3O5N BR0 4.46429
59 5YW5 ADE 4.46927
60 4L2I FAD 4.5614
61 5WKC FAD 4.5614
62 2CXG GLC GLC 4.91228
63 5OCQ CIT 4.91228
64 1RZU ADP 4.91228
65 6F9G PUT 4.91228
66 5H4S RAM 4.92958
67 4CS9 AMP 5.29101
68 5AMH EF2 5.6
69 3GWZ SAH 5.61404
70 2VOH CIT 5.73248
71 2XOC ADP 5.74713
72 1SQL GUN 6.16438
73 1O9W NAG 6.21469
74 1DJL NAP 6.28019
75 5YLF BGC 6.31579
76 5LOG SAH 6.43777
77 3GJB AKG 6.66667
78 4ONQ SFG 6.66667
79 5W0E 9U4 6.75676
80 1JG3 ADN 6.80851
81 1TZD ADP 6.90909
82 2WPB ZZI 7.01754
83 1D4O NAP 7.06522
84 3DEF GDP 7.25191
85 5H6S HDH 7.36842
86 3N1S 5GP 7.56302
87 4H4D 10E 7.7193
88 4FGC PQ0 7.87879
89 2HNK SAH 8.07018
90 2C3H GLC GLC 8.16327
91 1NBU PH2 8.40336
92 1LSH PLD 8.77193
93 4ZM4 PLP 8.77193
94 2ATJ BHO 9.12281
95 2OOR TXP 9.1954
96 4INI AMP 9.23077
97 1ZQ9 SAM 9.47368
98 3EYA FAD 11.2281
99 1QXA GLY GLY GLY 11.4894
100 5ZCO CHD 12.766
101 5W97 CHD 12.766
102 2P6W FLC 13.615
103 5RHN 8BR 14.7826
104 5A3B APR 24.5614
105 3U31 NAD 36.8421
106 1M2K APR 38.9558
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