Receptor
PDB id Resolution Class Description Source Keywords
6QCN 2.23 Å EC: 3.5.1.- HUMAN SIRT2 IN COMPLEX WITH ADP-RIBOSE AND THE INHIBITOR QUE HOMO SAPIENS DEACYLASE SUBSTRATE COMPETITIVE INHIBITOR ISOFORM-SELECTIVHYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVATION AND INHIBITION SIRTUIN 6 BY QUERCETIN AND ITS DERIVATIVES. SCI REP V. 9 19176 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AR6 A:402;
B:402;
 Valid;
Valid;
 none;
none;
 submit data
559.316 C15 H23 N5 O14 P2 c1nc(...
QUE A:403;
 Valid;
 none;
 submit data
302.236 C15 H10 O7 c1cc(...
ZN A:401;
B:401;
 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
5DY5 1.95 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF HUMAN SIRT2 IN COMPLEX WITH A SIRREAL P FRAGMENT HOMO SAPIENS HYDROLASE HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DEVELOPMENT OF AN AFFINITY PROBE FO 2. ANGEW.CHEM.INT.ED.ENGL. V. 55 2252 2016
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4RMG ic50 = 0.14 uM 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
2 4R8M - PRO LYS LYS THR GLY 3LX n/a n/a
3 4RMH - 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
4 5DY4 ic50 = 0.21 uM 5GN C22 H19 Br N4 O S2 Cc1cc(nc(n....
5 4Y6L - THR ALA ARG MYK SER THR GLY n/a n/a
6 5MAR ic50 = 41.2 uM 7KE C11 H11 Cl N2 O2 c1cc(ccc1c....
7 3ZGV - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
8 4Y6O - LEU PRO LYS MYK THR GLY GLY n/a n/a
9 4RMJ - NCA C6 H6 N2 O c1cc(cnc1)....
10 5DY5 ic50 = 0.163 uM 5GR C28 H27 N7 O2 S2 Cc1cc(nc(n....
11 5D7P ic50 = 20 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
12 4RMI - 3TK C18 H18 N4 O S2 Cc1cc(nc(n....
13 5Y0Z ic50 = 0.46 uM 8K9 C30 H44 N2 O3 CCC(C)(C)c....
14 5YQN ic50 = 93.7 uM L55 C26 H26 N6 O3 S Cc1cc(nc(n....
15 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
16 6QCN - QUE C15 H10 O7 c1cc(c(cc1....
17 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
18 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
19 5YQM - A2X C20 H19 N3 O S2 Cc1cc(nc(n....
20 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
21 5YQL ic50 = 25.9 uM A2I C21 H21 N3 O2 S Cc1cc(nc(n....
22 5YQO ic50 = 0.815 uM L5C C26 H26 N6 O3 S Cc1cc(nc(n....
23 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4RMG ic50 = 0.14 uM 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
2 4R8M - PRO LYS LYS THR GLY 3LX n/a n/a
3 4RMH - 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
4 5DY4 ic50 = 0.21 uM 5GN C22 H19 Br N4 O S2 Cc1cc(nc(n....
5 4Y6L - THR ALA ARG MYK SER THR GLY n/a n/a
6 5MAR ic50 = 41.2 uM 7KE C11 H11 Cl N2 O2 c1cc(ccc1c....
7 3ZGV - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
8 4Y6O - LEU PRO LYS MYK THR GLY GLY n/a n/a
9 4RMJ - NCA C6 H6 N2 O c1cc(cnc1)....
10 5DY5 ic50 = 0.163 uM 5GR C28 H27 N7 O2 S2 Cc1cc(nc(n....
11 5D7P ic50 = 20 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
12 4RMI - 3TK C18 H18 N4 O S2 Cc1cc(nc(n....
13 5Y0Z ic50 = 0.46 uM 8K9 C30 H44 N2 O3 CCC(C)(C)c....
14 5YQN ic50 = 93.7 uM L55 C26 H26 N6 O3 S Cc1cc(nc(n....
15 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
16 6QCN - QUE C15 H10 O7 c1cc(c(cc1....
17 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
18 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
19 5YQM - A2X C20 H19 N3 O S2 Cc1cc(nc(n....
20 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
21 5YQL ic50 = 25.9 uM A2I C21 H21 N3 O2 S Cc1cc(nc(n....
22 5YQO ic50 = 0.815 uM L5C C26 H26 N6 O3 S Cc1cc(nc(n....
23 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 = 0.163 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 6QCN - QUE C15 H10 O7 c1cc(c(cc1....
20 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
21 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
22 5YQM - A2X C20 H19 N3 O S2 Cc1cc(nc(n....
23 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
24 5YQL ic50 = 25.9 uM A2I C21 H21 N3 O2 S Cc1cc(nc(n....
25 5YQO ic50 = 0.815 uM L5C C26 H26 N6 O3 S Cc1cc(nc(n....
26 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
27 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
28 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
29 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
30 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
31 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
32 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
33 4C7B - ARG HIS LYS FDL n/a n/a
34 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
35 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
36 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
37 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
38 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
39 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
40 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
41 4I5I - 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AR6; 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
Ligand no: 2; Ligand: QUE; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 QUE 1 1
2 IRH 0.704918 0.882353
3 KMP 0.678571 0.967742
4 J8G 0.65 0.882353
5 MYC 0.649123 1
6 MYU 0.57377 1
7 MRI 0.557377 0.967742
8 FSE 0.52459 0.967742
9 6JM 0.516129 0.967742
10 CC6 0.515625 0.967742
11 QCT 0.481013 0.885714
12 HW2 0.47561 0.756098
13 LU2 0.454545 1
14 NRA 0.40625 0.903226
15 RUT 0.402062 0.738095
Similar Ligands (3D)
Ligand no: 1; Ligand: AR6; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: QUE; Similar ligands found: 604
No: Ligand Similarity coefficient
1 XIL 1.0000
2 DQH 0.9996
3 7LU 0.9931
4 DH2 0.9928
5 HWB 0.9816
6 O9Z 0.9780
7 AGI 0.9780
8 O9T 0.9776
9 O9Q 0.9745
10 6B5 0.9741
11 KXN 0.9722
12 6BK 0.9695
13 J8D 0.9689
14 NAR 0.9674
15 6JP 0.9654
16 BUX 0.9606
17 CWE 0.9582
18 SAK 0.9574
19 H32 0.9572
20 3WL 0.9560
21 57D 0.9543
22 BHF 0.9532
23 DFV 0.9497
24 3JC 0.9488
25 Q12 0.9473
26 AX1 0.9472
27 E9L 0.9376
28 H2W 0.9371
29 DDC 0.9367
30 CDJ 0.9365
31 W8L 0.9360
32 E3U 0.9358
33 20D 0.9356
34 79X 0.9353
35 M3W 0.9348
36 NU3 0.9338
37 BRY 0.9334
38 1V8 0.9334
39 HUL 0.9327
40 7G2 0.9324
41 1V1 0.9323
42 SGW 0.9322
43 6JO 0.9322
44 RGK 0.9321
45 TH1 0.9319
46 041 0.9315
47 BJ4 0.9311
48 AV6 0.9308
49 VT3 0.9305
50 OUG 0.9300
51 A73 0.9294
52 3TI 0.9289
53 DFL 0.9282
54 OSY 0.9280
55 AJ6 0.9280
56 5WW 0.9279
57 40N 0.9278
58 NKI 0.9277
59 OUA 0.9274
60 1R5 0.9270
61 IMK 0.9265
62 AJ4 0.9264
63 D5F 0.9261
64 SZ5 0.9255
65 3F4 0.9253
66 1EL 0.9251
67 2QU 0.9248
68 FL8 0.9246
69 97K 0.9245
70 Q19 0.9241
71 18E 0.9241
72 BZC 0.9236
73 338 0.9232
74 SU9 0.9228
75 25F 0.9219
76 3XL 0.9218
77 X2L 0.9216
78 X8E 0.9215
79 4L2 0.9214
80 5NN 0.9209
81 A63 0.9206
82 0H5 0.9205
83 WLH 0.9193
84 08C 0.9192
85 27F 0.9190
86 DX8 0.9186
87 1Q4 0.9184
88 LI7 0.9183
89 T5J 0.9182
90 ESM 0.9177
91 34L 0.9174
92 6TJ 0.9164
93 3GX 0.9162
94 SDN 0.9157
95 6QT 0.9157
96 244 0.9157
97 FX5 0.9152
98 IDZ 0.9143
99 DX7 0.9140
100 D4X 0.9138
101 1UZ 0.9138
102 BER 0.9138
103 PZB 0.9132
104 6XC 0.9129
105 BL6 0.9128
106 XZ1 0.9127
107 8E3 0.9127
108 2QV 0.9125
109 CUE 0.9123
110 YJX 0.9123
111 E6Q 0.9123
112 SNJ 0.9121
113 LIG 0.9119
114 P34 0.9117
115 1V4 0.9116
116 F40 0.9116
117 MT6 0.9115
118 DTQ 0.9111
119 7L4 0.9110
120 B4L 0.9107
121 Q11 0.9103
122 196 0.9101
123 BL4 0.9096
124 4YF 0.9094
125 OT4 0.9093
126 6DQ 0.9089
127 6QX 0.9086
128 HBO BGC 0.9086
129 K8W 0.9085
130 91F 0.9084
131 1V0 0.9084
132 1AV 0.9084
133 1V3 0.9082
134 5EZ 0.9080
135 69W 0.9076
136 7VF 0.9075
137 X8I 0.9073
138 609 0.9073
139 E98 0.9072
140 CZ0 0.9071
141 1UR 0.9071
142 3WK 0.9070
143 M16 0.9067
144 A64 0.9066
145 6FX 0.9063
146 36K 0.9060
147 1TJ 0.9059
148 553 0.9058
149 ECS 0.9055
150 WST 0.9055
151 3WN 0.9052
152 3WO 0.9052
153 D4O 0.9049
154 GEN 0.9049
155 8M5 0.9048
156 4HG 0.9047
157 YE7 0.9045
158 1HP 0.9045
159 4AJ 0.9042
160 E92 0.9041
161 QUG 0.9041
162 1UT 0.9040
163 NKH 0.9040
164 5DE 0.9038
165 9CE 0.9035
166 WG8 0.9033
167 39R 0.9032
168 YEX 0.9030
169 QS4 0.9028
170 X2M 0.9027
171 OSJ 0.9027
172 3DE 0.9023
173 22T 0.9022
174 SLX 0.9022
175 IDD 0.9013
176 BL7 0.9011
177 39Z 0.9009
178 8E6 0.9008
179 NOM 0.9007
180 Q7U 0.9007
181 D64 0.9007
182 MXM 0.9005
183 DX2 0.9001
184 OPA 0.9001
185 F36 0.9000
186 AOB 0.8998
187 43G 0.8996
188 3QI 0.8995
189 19E 0.8994
190 36I 0.8992
191 8EC 0.8990
192 TQ1 0.8990
193 7FZ 0.8990
194 L6Y 0.8990
195 INR 0.8987
196 5E1 0.8985
197 7EH 0.8980
198 4RV 0.8980
199 797 0.8977
200 9YD 0.8976
201 15Q 0.8975
202 P4L 0.8975
203 6DE 0.8974
204 21E 0.8973
205 GJW 0.8969
206 4B8 0.8969
207 35K 0.8966
208 NYJ 0.8966
209 0MB 0.8964
210 68C 0.8962
211 OTA 0.8960
212 H50 0.8959
213 8SK 0.8959
214 O53 0.8958
215 PJK 0.8958
216 5KN 0.8956
217 0SX 0.8955
218 47X 0.8954
219 MHB 0.8953
220 7FC 0.8951
221 DEH 0.8950
222 658 0.8948
223 4V9 0.8947
224 U14 0.8946
225 UAY 0.8946
226 K2C 0.8945
227 E8Z 0.8940
228 G2V 0.8940
229 OAK 0.8939
230 272 0.8939
231 9XZ 0.8935
232 B06 0.8932
233 AO 0.8932
234 5Z5 0.8932
235 RDL 0.8930
236 DN8 0.8926
237 NW1 0.8925
238 XEZ 0.8924
239 PIQ 0.8923
240 IXM 0.8923
241 123 0.8921
242 697 0.8921
243 0O7 0.8918
244 CU8 0.8916
245 NIF 0.8914
246 7A9 0.8914
247 4E2 0.8912
248 3G5 0.8910
249 NGV 0.8909
250 5E5 0.8909
251 FNT 0.8906
252 L2K 0.8905
253 4CN 0.8904
254 T61 0.8902
255 DXK 0.8902
256 L3L 0.8901
257 5ZM 0.8901
258 121 0.8899
259 0DF 0.8899
260 3Q0 0.8898
261 802 0.8897
262 7M5 0.8897
263 IQZ 0.8896
264 LVY 0.8896
265 IY5 0.8895
266 4E3 0.8894
267 ECZ 0.8893
268 NPZ 0.8893
269 334 0.8889
270 BIT 0.8889
271 J2W 0.8888
272 2BE 0.8888
273 2V4 0.8886
274 T21 0.8886
275 14I 0.8884
276 907 0.8882
277 GA2 0.8881
278 MR4 0.8881
279 GPK 0.8880
280 RHN 0.8879
281 AIQ 0.8877
282 IW6 0.8877
283 OA4 0.8875
284 BMZ 0.8875
285 122 0.8875
286 EBB 0.8875
287 ZRL 0.8875
288 BUN 0.8874
289 1YL 0.8874
290 B7H 0.8873
291 01I 0.8873
292 3Q1 0.8873
293 KS5 0.8872
294 M23 0.8871
295 AZN 0.8864
296 4L6 0.8864
297 JTF 0.8858
298 7DE 0.8858
299 IIH 0.8857
300 7M2 0.8856
301 HRD 0.8855
302 XYP XYP 0.8854
303 GNG 0.8852
304 NVS 0.8852
305 4ZF 0.8849
306 HCC 0.8849
307 ZZ1 GLA 0.8846
308 5XM 0.8846
309 4YE 0.8845
310 2ZI 0.8845
311 C4E 0.8844
312 TVC 0.8843
313 AP6 0.8843
314 5XL 0.8842
315 LZ7 0.8841
316 Q92 0.8840
317 ML2 0.8839
318 CMG 0.8839
319 BK2 0.8839
320 5DN 0.8838
321 2OX 0.8836
322 801 0.8834
323 AJ8 0.8833
324 361 0.8830
325 YK9 0.8830
326 BGC BGC 0.8830
327 29F 0.8827
328 1FL 0.8827
329 UN9 0.8827
330 NAB 0.8826
331 OAL 0.8826
332 WUL 0.8825
333 CR4 0.8824
334 T34 0.8821
335 ML1 0.8821
336 120 0.8820
337 EES 0.8819
338 205 0.8818
339 P2L 0.8816
340 AXX 0.8815
341 BU7 0.8812
342 LM7 0.8811
343 K6N 0.8810
344 LUM 0.8809
345 2PW 0.8809
346 245 0.8809
347 Y70 0.8807
348 5B2 0.8806
349 CK8 0.8806
350 GQZ 0.8805
351 6XR 0.8805
352 6F3 0.8803
353 4K2 0.8803
354 LFN 0.8802
355 UUL 0.8802
356 2RB 0.8801
357 HH6 0.8800
358 RF2 0.8799
359 0DJ 0.8799
360 76P 0.8798
361 06R 0.8797
362 Q8G 0.8793
363 GN5 0.8792
364 F4U 0.8792
365 AUG 0.8791
366 3CA 0.8791
367 EMU 0.8787
368 3AK 0.8787
369 38E 0.8785
370 4UB 0.8785
371 AUE 0.8785
372 4KN 0.8783
373 5TQ 0.8781
374 0HV 0.8781
375 4P9 0.8778
376 GWD 0.8778
377 53X 0.8777
378 ASE 0.8777
379 JOH 0.8776
380 KOM 0.8776
381 31F 0.8775
382 HWH 0.8775
383 499 0.8775
384 64F 0.8775
385 9X0 0.8772
386 5P3 0.8772
387 SQM 0.8771
388 A05 0.8770
389 6X1 0.8770
390 3Q2 0.8768
391 Q8D 0.8768
392 B2L 0.8768
393 3MI 0.8766
394 W2E 0.8765
395 U12 0.8765
396 MR5 0.8765
397 FZB 0.8765
398 XAV 0.8764
399 5E2 0.8764
400 JTN 0.8764
401 FL9 0.8763
402 2AN 0.8763
403 Q0K 0.8762
404 CX6 0.8760
405 136 0.8759
406 9ME 0.8759
407 NXB 0.8756
408 OSD 0.8755
409 52F 0.8755
410 CUH 0.8754
411 0OK 0.8753
412 9KQ 0.8753
413 1FJ 0.8752
414 I0G 0.8752
415 XYS AZI XYS 0.8751
416 FHI 0.8748
417 49J 0.8748
418 4R0 0.8747
419 II4 0.8747
420 ZJB 0.8746
421 F08 0.8745
422 62D 0.8745
423 AVX 0.8745
424 4VB 0.8744
425 362 0.8742
426 2GQ 0.8742
427 B2E 0.8741
428 C17 0.8740
429 5ER 0.8740
430 GKW 0.8738
431 517 0.8738
432 BIE 0.8738
433 47V 0.8737
434 OSG 0.8737
435 6H2 0.8736
436 RPB 0.8735
437 IK1 0.8734
438 DLZ 0.8734
439 9JT 0.8734
440 3D8 0.8731
441 9OF 0.8731
442 MRE 0.8730
443 AQN 0.8729
444 Q20 0.8729
445 2UV 0.8729
446 HFT 0.8726
447 EI1 0.8724
448 MQS 0.8723
449 6WL 0.8722
450 PE2 0.8722
451 OAQ 0.8722
452 BXS 0.8721
453 F13 0.8719
454 1K0 0.8719
455 9K2 0.8719
456 QNM 0.8716
457 2UD 0.8715
458 PNX 0.8714
459 ICD 0.8713
460 NE2 0.8712
461 LR2 0.8709
462 IPJ 0.8708
463 LJ5 0.8708
464 EZB 0.8706
465 8WB 0.8703
466 TGW 0.8703
467 CTI 0.8702
468 M9K 0.8701
469 5P7 0.8701
470 GLC GLC 0.8699
471 0NJ 0.8698
472 A9B 0.8698
473 EFX 0.8697
474 BBP 0.8697
475 3WJ 0.8697
476 BXZ 0.8696
477 7G0 0.8694
478 EST 0.8691
479 DHT 0.8690
480 K4T 0.8689
481 58N 0.8688
482 PCQ 0.8684
483 EQU 0.8684
484 FJR 0.8683
485 2WF 0.8682
486 5WT 0.8681
487 35G 0.8680
488 DMB 0.8679
489 TNC 0.8679
490 5V7 0.8678
491 0NH 0.8672
492 GAL BGC 0.8672
493 8G6 0.8672
494 5YA 0.8671
495 IYX 0.8671
496 XYS XYS 0.8670
497 3RH 0.8670
498 3UG 0.8670
499 9N2 0.8669
500 KN1 0.8669
501 K6B 0.8667
502 BGC GAL 0.8663
503 JNW 0.8663
504 XYS XYP 0.8660
505 824 0.8659
506 J2Q 0.8659
507 1AJ 0.8658
508 IXE 0.8658
509 ZAR 0.8655
510 090 0.8651
511 CK6 0.8651
512 2WU 0.8649
513 1DR 0.8646
514 4GU 0.8643
515 5OR 0.8642
516 Q5M 0.8640
517 CFK 0.8639
518 6VW 0.8639
519 EF2 0.8639
520 UN4 0.8636
521 4RG 0.8635
522 J84 0.8635
523 YL3 0.8631
524 VRV 0.8631
525 27M 0.8631
526 ZRK 0.8630
527 DY9 0.8629
528 ADL 0.8629
529 MG7 0.8628
530 JKN 0.8627
531 789 0.8627
532 FSU 0.8626
533 TOL 0.8622
534 8HG 0.8619
535 8LW 0.8619
536 SIJ 0.8618
537 108 0.8616
538 2JX 0.8616
539 61Y 0.8614
540 T98 0.8612
541 X0T 0.8612
542 P9I 0.8610
543 VAR 0.8610
544 YE6 0.8610
545 BDE 0.8608
546 GLC BGC 0.8607
547 TCW 0.8605
548 KLV 0.8605
549 M3F 0.8605
550 PIT 0.8604
551 LZJ 0.8603
552 785 0.8603
553 S98 0.8603
554 Q9G 0.8601
555 FXE 0.8600
556 LMZ 0.8598
557 3RP 0.8597
558 UQ1 0.8596
559 833 0.8596
560 TES 0.8596
561 ATU 0.8595
562 2XY 0.8595
563 KVW 0.8594
564 B2X 0.8594
565 EV2 0.8594
566 4BE 0.8591
567 CZA 0.8591
568 FYR 0.8591
569 397 0.8591
570 113 0.8591
571 1XS 0.8588
572 KU1 0.8586
573 1CE 0.8586
574 EUL 0.8583
575 5NB 0.8581
576 RFZ 0.8580
577 LWS 0.8579
578 F18 0.8579
579 J3Z 0.8579
580 LC1 0.8576
581 2FA 0.8576
582 28A 0.8574
583 MR6 0.8571
584 QR2 0.8571
585 R4E 0.8571
586 4QX 0.8561
587 135 0.8560
588 STL 0.8559
589 VXP 0.8556
590 ZTW 0.8555
591 2GE 0.8553
592 GS1 GS1 0.8552
593 HFS 0.8551
594 5I5 0.8550
595 57U 0.8542
596 Q4G 0.8540
597 PNJ 0.8540
598 6EL 0.8539
599 H4B 0.8537
600 IQQ 0.8534
601 XEV 0.8528
602 MBT 0.8527
603 4AU 0.8524
604 BG8 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DY5; Ligand: 5GR; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5dy5.bio2) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCQ CIT 4.21053
Pocket No.: 2; Query (leader) PDB : 5DY5; Ligand: 5GR; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 5dy5.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCQ CIT 4.21053
Pocket No.: 3; Query (leader) PDB : 5DY5; Ligand: 5GR; 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: 5dy5.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
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