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Receptor
PDB id Resolution Class Description Source Keywords
3L0E 2.3 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF A POTENT LIVER X RECEPTOR MODULAT HOMO SAPIENS HLXR-BETA HUMAN LIVER X RECEPTOR-BETA SULFONAMIDE MODULATOBINDING METAL-BINDING NUCLEUS RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FINGER ACTIVATOR PHOSPHOPR
Ref.: DISCOVERY OF TERTIARY SULFONAMIDES AS POTENT LIVER RECEPTOR ANTAGONISTS. J.MED.CHEM. V. 53 3412 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G58 A:1;
Valid;
none;
ic50 = 10 nM
548.049 C25 H23 Cl F N3 O4 S2 Cn1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3L0E 2.3 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF A POTENT LIVER X RECEPTOR MODULAT HOMO SAPIENS HLXR-BETA HUMAN LIVER X RECEPTOR-BETA SULFONAMIDE MODULATOBINDING METAL-BINDING NUCLEUS RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FINGER ACTIVATOR PHOSPHOPR
Ref.: DISCOVERY OF TERTIARY SULFONAMIDES AS POTENT LIVER RECEPTOR ANTAGONISTS. J.MED.CHEM. V. 53 3412 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 3L0E ic50 = 10 nM G58 C25 H23 Cl F N3 O4 S2 Cn1cc(nc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4DK7 ic50 = 0.02 uM 0KS C16 H13 F6 N O3 S CN(c1ccc(c....
2 3L0E ic50 = 10 nM G58 C25 H23 Cl F N3 O4 S2 Cn1cc(nc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4DK7 ic50 = 0.02 uM 0KS C16 H13 F6 N O3 S CN(c1ccc(c....
2 3L0E ic50 = 10 nM G58 C25 H23 Cl F N3 O4 S2 Cn1cc(nc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G58; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 G58 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3L0E; Ligand: G58; Similar sites found with APoc: 234
This union binding pocket(no: 1) in the query (biounit: 3l0e.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6CB2 OLC None
2 1HBK MYR None
3 5TVI MYR None
4 5I8F ML1 None
5 1RV1 IMZ None
6 5NM7 GLY None
7 1UO5 PIH None
8 4HBM 0Y7 None
9 1OW4 2AN None
10 4V2O CLQ None
11 4F4S EFO None
12 2UW1 GVM None
13 3NJQ NJQ 1.03627
14 2RH1 CLR 1.18577
15 4URN NOV 1.33333
16 2JFN UMA 1.58103
17 2B4B B33 1.75439
18 1R37 ETX 1.97628
19 1R55 097 2.33645
20 6D28 NEC 2.37154
21 4RW3 SHV 2.37154
22 2CIX CEJ 2.37154
23 5OSW AE4 2.37154
24 4RW3 IPD 2.37154
25 3TL1 JRO 2.51572
26 6EWZ GTP 2.53165
27 4RYV ZEA 2.58065
28 4MRP GSH 2.7668
29 4V3I ASP LEU THR ARG PRO 2.7668
30 4ZVV NAD 2.7668
31 4ZVV GN0 2.7668
32 3R9C ECL 2.7668
33 2BCG GER 2.91262
34 1WKL ADP 2.91971
35 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
36 1DTL BEP 3.10559
37 1Q7E MET 3.16206
38 6F6E PLM 3.16206
39 6MVU K4V 3.16206
40 5IM3 DTP 3.16206
41 2VPN 4CS 3.16206
42 4RQL SNE 3.16206
43 4W9N TCL 3.16206
44 3AQT RCO 3.26531
45 3KP6 SAL 3.31126
46 4QM9 CYS 3.46821
47 5OLK DTP 3.55731
48 3NJ4 AFX 3.55731
49 2XMY CDK 3.55731
50 3R3V FAH 3.55731
51 5K52 OCD 3.55731
52 4OR7 25U 3.63636
53 5X13 HC4 3.7234
54 5IUY BOG 3.75276
55 3GXO MQA 3.79404
56 4XB4 45D 3.94737
57 6DIO CIT 3.95257
58 4G86 BNT 3.95257
59 3FXU TSU 3.95257
60 2OO0 XAP 3.95257
61 5O0J GLC 3.95257
62 1ZGS XMM 3.95257
63 2Q6B HR2 3.95257
64 1UA4 BGC 3.95257
65 1UA4 GLC 3.95257
66 5UC4 83S 4.09091
67 4JWK CTN 4.14508
68 1VKF CIT 4.25532
69 5AZC PGT 4.33333
70 2HHP FLC 4.34783
71 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.34783
72 3B99 U51 4.34783
73 4X8D AVI 4.34783
74 1Q19 SSC 4.34783
75 4JX1 CAH 4.34783
76 2OWZ CIT 4.34783
77 4AQL TXC 4.34783
78 3D9F N6C 4.34783
79 3D9F FAD 4.34783
80 3GYT DL4 4.5082
81 1YC4 43P 4.54545
82 4Y24 TD2 4.54545
83 3NB0 G6P 4.74308
84 4LY9 S6P 4.74308
85 1ZED PNP 4.74308
86 1RJW ETF 4.74308
87 4LY9 1YY 4.74308
88 2UXI G50 4.7619
89 3V78 ET 4.80769
90 3A8H TAY 4.83092
91 5X3R 7Y3 4.87805
92 3B6C SDN 5.12821
93 2OZ5 7XY 5.13834
94 4QGE 35O 5.13834
95 3W54 RNB 5.13834
96 6CAM BGC 5.13834
97 2X1L MET 5.13834
98 4MPO AMP 5.22876
99 4IBF 1D5 5.42636
100 2YLD CMO 5.51181
101 4DE3 DN8 5.5336
102 4DE2 DN3 5.5336
103 1XVB 3BR 5.5336
104 3RMK BML 5.5336
105 4DDY DN6 5.5336
106 1T0S BML 5.5336
107 5B0I BOG 5.5336
108 4LH7 NMN 5.5336
109 4C1M NIH 5.55556
110 2BHW NEX 5.60345
111 3JQM GTP 5.73248
112 4B1V LAB 5.92885
113 5V4R MGT 6.17284
114 1FX8 BOG 6.32411
115 4IGH FMN 6.32411
116 4IGH 1EA 6.32411
117 4IGH ORO 6.32411
118 3EYK EYK 6.39535
119 5VRH OLB 6.71937
120 3G58 988 6.71937
121 2WOR 2AN 7
122 6BR9 6OU 7.11462
123 5OKL PAM 7.11462
124 4CQB MLI 7.11462
125 1HK8 DGT 7.11462
126 2D7I UDP 7.11462
127 5B25 4QJ 7.11462
128 6BR8 6OU 7.14286
129 3O01 DXC 7.50988
130 1GNI OLA 7.50988
131 2YVE MBT 7.56757
132 3KPE TM3 7.84314
133 2VPE ALA ARG THR MLY GLN THR ALA 7.93651
134 1N8V BDD 8.03571
135 4OGQ UMQ 8.10811
136 4OGQ 7PH 8.10811
137 4EXO PYR 8.21918
138 4E70 N7I 9.09091
139 3OO6 GAL 9.09091
140 1YRX FMN 9.09091
141 6B9R 2HE 9.48617
142 4OKD GLC GLC GLC 9.48617
143 3GWN FAD 9.64912
144 4YSX E23 10.2767
145 2AZ3 CDP 10.3659
146 2GBB CIT 10.8974
147 3BQD DAY 11.0672
148 1TV5 N8E 11.0672
149 4ORM 2V6 11.0672
150 4ORM ORO 11.0672
151 4ORM FMN 11.0672
152 5I0U DCY 11.5
153 1SBR VIB 11.5
154 5OCA 9QZ 11.7647
155 4UMJ BFQ 11.8577
156 3EE4 MYR 11.8577
157 2C3Q GTX 12.1457
158 3X01 AMP 14.5038
159 2PYW SR1 15.415
160 5N8V KZZ 17.3913
161 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 19
162 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 19
163 3DBX PLM 19.1919
164 5WL1 CUY 19.1919
165 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 19.1919
166 3HUJ AGH 19.1919
167 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 19.3878
168 1NF8 BOG 19.8068
169 1B4N GUA 20.1581
170 2CB8 MYA 20.6897
171 4V1F BQ1 20.9302
172 5ZCO PGV 23.2877
173 1MID LAP 24.1758
174 2D5X L35 24.8227
175 2A3I C0R 27.2727
176 5HCV 60R 27.2727
177 1YMT DR9 34.9594
178 1HG4 LPP 35.5731
179 4POJ 2VP 35.9307
180 4M8E 29V 35.9307
181 1YP0 PEF 35.9684
182 2I0G I0G 36.3636
183 1YUC EPH 36.3636
184 1YYE 196 36.3636
185 4QJR PIZ 36.7347
186 3G9E RO7 37.1542
187 3GZ9 D32 37.1542
188 2PRG BRL 37.1542
189 3T03 3T0 37.1542
190 1FM9 9CR 37.1542
191 1FM9 570 37.1542
192 6AD9 KK4 37.1542
193 4HEE 14R 37.1542
194 3H0A 9RA 37.1542
195 2QA8 GEN 37.5494
196 2QZO KN1 37.5494
197 5UNJ RJW 37.551
198 3UUD EST 37.8486
199 3UU7 2OH 37.8486
200 3UUA 0CZ 37.8486
201 1U3R 338 38.1743
202 5AAV GW5 38.4921
203 2E2R 2OH 38.5246
204 2QE4 JJ3 38.7097
205 1M13 HYF 38.7352
206 1NRL SRL 38.7352
207 1PZL MYR 38.8186
208 1N4H REA 39.1304
209 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 40
210 3FS1 MYR 40
211 2P4Y C03 40.3162
212 3ET3 ET1 40.3162
213 2HFP NSI 40.3162
214 3B1M KRC 40.3162
215 1NQ7 ARL 40.5738
216 3KDU NKS 41.1067
217 2P54 735 41.1067
218 3ET1 ET1 41.1067
219 1K7L 544 41.1067
220 2BJ4 OHT 41.2698
221 5X8Q 82R 41.502
222 5FPN KYD 41.6667
223 5NI5 8YB 41.8972
224 1N83 CLR 41.8972
225 4WPF 3SN 41.8972
226 2LBD REA 45.0593
227 3BEJ MUF 46.2185
228 3KMR EQN 46.2451
229 4DM8 REA 46.2451
230 1XAP TTB 46.2451
231 4OIV XX9 47.7876
232 1FCZ 156 48.0851
233 1DKF BMS 49.3617
234 1DKF OLA 49.3617
235 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 50
Pocket No.: 2; Query (leader) PDB : 3L0E; Ligand: G58; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 3l0e.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6EIZ FOH None
2 2WR1 NAG 1.58103
3 2V57 PRL 4.73684
4 5XQL C2E 5.5336
5 4DD8 BAT 5.76923
6 3UG4 AHR 7.50988
7 2WDQ CBE 14.7059
8 5WL1 D3D 19.1919
Pocket No.: 3; Query (leader) PDB : 3L0E; Ligand: G58; 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: 3l0e.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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