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Receptor
PDB id Resolution Class Description Source Keywords
3IPQ 2 Å EC: 2.3.1.48 X-RAY STRUCTURE OF GW3965 SYNTHETIC AGONIST BOUND TO THE LXR HOMO SAPIENS NUCLEAR RECEPTOR LXR HOMODIMER LXR SIGNALING ALTERNATIVE DNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTORTRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERACTIVATOR ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT ISOPBOND PHOSPHOPROTEIN PROTO-ONCOGENE TRANSFERASE UBL CONJ
Ref.: X-RAY STRUCTURES OF THE LXRALPHA LBD IN ITS HOMODIM FORM AND IMPLICATIONS FOR HETERODIMER SIGNALING. J.MOL.BIOL. V. 399 120 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
965 A:801;
Valid;
none;
Ki = 27 nM
582.052 C33 H31 Cl F3 N O3 c1ccc...
SO4 B:802;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IPQ 2 Å EC: 2.3.1.48 X-RAY STRUCTURE OF GW3965 SYNTHETIC AGONIST BOUND TO THE LXR HOMO SAPIENS NUCLEAR RECEPTOR LXR HOMODIMER LXR SIGNALING ALTERNATIVE DNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTORTRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERACTIVATOR ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT ISOPBOND PHOSPHOPROTEIN PROTO-ONCOGENE TRANSFERASE UBL CONJ
Ref.: X-RAY STRUCTURES OF THE LXRALPHA LBD IN ITS HOMODIM FORM AND IMPLICATIONS FOR HETERODIMER SIGNALING. J.MOL.BIOL. V. 399 120 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 3IPQ Ki = 27 nM 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
2 5HJS - 668 C25 H35 Cl F3 N3 O3 CC(C)[C@@]....
3 3IPU Ki = 48 nM O40 C23 H24 F3 N3 O5 CCCc1c(ccc....
4 3IPS Ki = 64 nM O90 C22 H21 Cl F3 N O4 S CCCc1c(ccc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3IPQ Ki = 27 nM 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
2 5HJS - 668 C25 H35 Cl F3 N3 O3 CC(C)[C@@]....
3 3IPU Ki = 48 nM O40 C23 H24 F3 N3 O5 CCCc1c(ccc....
4 3IPS Ki = 64 nM O90 C22 H21 Cl F3 N O4 S CCCc1c(ccc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3IPQ Ki = 27 nM 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
2 5HJS - 668 C25 H35 Cl F3 N3 O3 CC(C)[C@@]....
3 3IPU Ki = 48 nM O40 C23 H24 F3 N3 O5 CCCc1c(ccc....
4 3IPS Ki = 64 nM O90 C22 H21 Cl F3 N O4 S CCCc1c(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 965; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 965 1 1
2 LX2 0.592593 0.813559
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IPQ; Ligand: 965; Similar sites found with APoc: 315
This union binding pocket(no: 1) in the query (biounit: 3ipq.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4V1F BQ1 None
2 1MID LAP None
3 1L0I PSR None
4 1UO5 PIH None
5 1UO4 PIH None
6 5TVI MYR None
7 1B4B ARG None
8 1ZEI CRS None
9 2VPE ALA ARG THR MLY GLN THR ALA None
10 1OW4 2AN None
11 3GWN FAD None
12 4WG0 CHD None
13 5AIP 4HP None
14 5KAU RHQ None
15 1RV1 IMZ None
16 3HW5 AMP 0.766284
17 3OJI PYV 1.0582
18 2E2P ADP 1.06007
19 5XJD 87L 1.36364
20 4DE3 DN8 1.52091
21 5EW0 3C7 1.7094
22 1ZED PNP 1.76678
23 2HZL PYR 1.76678
24 1TV5 N8E 2.12014
25 2PYW SR1 2.12014
26 2Q6B HR2 2.12014
27 6D5H FV7 2.12014
28 4ORM 2V6 2.12014
29 4ORM FMN 2.12014
30 4ORM ORO 2.12014
31 1A05 IPM 2.12014
32 2RG0 CBI 2.12014
33 1DQE BOM 2.18978
34 1XX4 BAM 2.29885
35 5E9G GLV 2.4735
36 5U5G 7VD 2.4735
37 3JQM GTP 2.54777
38 6D28 NEC 2.5641
39 3AI3 SOE 2.6616
40 5HCN DAO 2.68199
41 2EV1 OLA 2.7027
42 2F2G HMH 2.71493
43 5IUY BOG 2.82686
44 3X01 AMP 2.82686
45 2WDA L42 2.82686
46 1J78 OLA 2.82686
47 2UXI G50 2.85714
48 5CXI 5TW 2.95567
49 3KYQ DPV 3.01508
50 4XPL ACO 3.06748
51 3EWK FAD 3.0837
52 4MRP GSH 3.18021
53 3W5N RAM 3.18021
54 6BR9 6OU 3.18021
55 5OC1 ANN 3.18021
56 6F6E PLM 3.18021
57 1SDW IYT 3.18021
58 4LY9 S6P 3.18021
59 4LY9 1YY 3.18021
60 1Z6K OAA 3.18021
61 3AKI AH8 3.18021
62 4RHP PEF 3.40426
63 6DIO CIT 3.53357
64 5V3Y 5V8 3.53357
65 1LOX RS7 3.53357
66 2GJ5 VD3 3.7037
67 3TL1 JRO 3.77358
68 4UYG 73B 3.82166
69 3JRS A8S 3.84615
70 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 3.88693
71 3T3Z 9PL 3.88693
72 4V3I ASP LEU THR ARG PRO 3.89105
73 4UYF 73B 3.8961
74 4WGF HX2 3.90244
75 1XQP 8HG 3.90625
76 2JAP J01 4.04858
77 3G4Q MCH 4.10959
78 4FLP JQ1 4.20168
79 2HHP FLC 4.24028
80 2RH1 CLR 4.24028
81 2G36 TRP 4.24028
82 5NE5 KIF 4.24028
83 1AUA BOG 4.39189
84 4RQL SNE 4.41176
85 1VHZ APR 4.54545
86 5UC4 83S 4.54545
87 2OZ5 7XY 4.59364
88 3W54 RNB 4.59364
89 4UBS DIF 4.59364
90 5N1Q COM 4.59364
91 3EYK EYK 4.59364
92 5V49 MET 4.59364
93 5AZC PGT 4.59364
94 2CB8 MYA 4.5977
95 4IBF 1D5 4.65116
96 3BF8 MLA 4.70588
97 4EHQ GBL 4.72973
98 1M1B SPV 4.74576
99 3BKR PLM 4.7619
100 3B00 16A 4.77941
101 5X3R 7Y3 4.87805
102 3IA4 MTX 4.93827
103 3DFR MTX 4.93827
104 5J32 IPM 4.947
105 2D5X L35 4.96454
106 6CB2 OLC 5.11945
107 3R9C ECL 5.30035
108 3WIR BGC 5.30035
109 2YLD CMO 5.51181
110 1TW4 CHD 5.6
111 3UVD MB3 5.64516
112 5OKL PAM 5.65371
113 5IM3 DTP 5.65371
114 4ZVV NAD 5.65371
115 4ZVV GN0 5.65371
116 5AHO TLA 5.65371
117 2JFN UMA 5.65371
118 4DR9 BB2 5.72917
119 3KPE TM3 5.88235
120 1RTW MP5 5.90909
121 3RET SAL 5.94059
122 3RET PYR 5.94059
123 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.00707
124 5FPN KYD 6.00707
125 3TDC 0EU 6.00707
126 5K52 OCD 6.00707
127 2BHW NEX 6.03448
128 2BHW XAT 6.03448
129 1DTL BEP 6.21118
130 3O01 DXC 6.36042
131 4QGE 35O 6.36042
132 3GXO MQA 6.36042
133 2BP1 FLC 6.38889
134 5CHR 4NC 6.56934
135 3TKY N7I 6.71378
136 5CQG 55C 6.71378
137 5EE7 5MV 6.71378
138 4DYG MES 6.96721
139 3WUR O4B 7.01754
140 5OSW DIU 7.06714
141 5UV1 0FV 7.06714
142 2GWH PCI 7.06714
143 1D6Z HY1 7.06714
144 5C1M OLC 7.2
145 6A56 LAT 7.31707
146 2VPN 4CS 7.42049
147 1VR0 3SL 7.42049
148 6BR8 6OU 7.53968
149 4E70 N7I 7.77385
150 4RW3 SHV 8
151 4RW3 TDA 8
152 5MTE BB2 8
153 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 8
154 3DBX PLM 8.08081
155 5WL1 CUY 8.08081
156 5WL1 D3D 8.08081
157 1FX8 BOG 8.12721
158 4URN NOV 8.44444
159 3B6C SDN 8.54701
160 1XVB 3BR 8.83392
161 1XVB BHL 8.83392
162 4L6T GAL NGA GAL BGC SIA 8.92857
163 3RV5 DXC 8.98876
164 1YRE COA 9.13706
165 6B9R 2HE 9.18728
166 3RMK BML 9.18728
167 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.20502
168 5N1X 8HH 9.32203
169 4B1V LAB 9.375
170 2YKX AKG 9.54064
171 4WOE 3S5 9.54064
172 4ZBR NPS 9.54064
173 5AHS COA 9.54064
174 1N13 AG2 9.73451
175 4V2O CLQ 9.7561
176 2ALG DAO 9.78261
177 3NJQ NJQ 9.84456
178 4P3H 25G 9.84456
179 5V4R MGT 9.87654
180 3NB0 G6P 9.89399
181 4UHL VFV 9.89399
182 4NAE 1GP 10.2222
183 5W7B MYR 10.2473
184 4OGQ 1O2 10.8108
185 4OGQ UMQ 10.8108
186 4OGQ 7PH 10.8108
187 3CYI ATP 10.9091
188 3A51 VDY 10.9489
189 4OQR 2UO 10.9541
190 4XB4 45D 11.8421
191 1Q7E MET 12
192 1X9D SMD 12
193 1HK8 DGT 12
194 3KO0 TFP 12
195 1CEB AMH 12
196 1HBK MYR 12.3596
197 2QRD ADP 12.3711
198 1N8V BDD 12.5
199 2NW9 FT6 12.7208
200 4DXJ 0M9 13.2597
201 4E2J MOF 13.6
202 5UFS 1TA 13.7097
203 1OGX EQU 13.7405
204 6B9T 2HE 13.7809
205 2BCG GER 14.0777
206 1Z03 OCH 14.4876
207 3KP6 SAL 15.894
208 5N8V KZZ 15.942
209 3B99 U51 16
210 4X8D AVI 16
211 5WIU AQD 16
212 5X13 HC4 17.0213
213 1NF8 BOG 18.8406
214 3GWL FAD 18.8679
215 1YC4 43P 20
216 3AQT RCO 20
217 5HDA SER MET PRO GLU LEU SER PRO VAL LEU 20
218 1OQC FAD 20
219 2V57 PRL 22.1053
220 5UC9 MYR 22.1239
221 3RY9 1CA 22.8
222 2Q1H AS4 23.2
223 2WOR 2AN 24
224 3EE4 MYR 24
225 6A0S NDP 24
226 5LX9 OLB 24
227 5W97 CHD 24
228 5LWY OLB 24
229 5Z84 CHD 24
230 5ZCO CHD 24
231 2HU5 GLY PHE 24
232 1ZGA HMK 24
233 4OKD GLC GLC GLC 24
234 2GBB CIT 24
235 5ENZ UDP 24
236 3V49 PK0 24.0602
237 4P6W MOF 24.2063
238 4J26 EST 25
239 2AX9 BHM 25
240 3GN8 DEX 25.7028
241 1SR7 MOF 26.6409
242 4OAR 2S0 26.7442
243 5N26 CPT 28
244 4G86 BNT 28
245 4YSX E23 28
246 4D1J DGJ 28
247 4P6X HCY 28.6219
248 3UP3 XCA 29.6296
249 1NHZ 486 30.3571
250 5G5W R8C 30.3571
251 4QJR PIZ 30.6122
252 1G2N EPH 30.6818
253 5MWY YNU 30.7421
254 5L7G 6QE 31.0954
255 1ZDT PEF 31.1203
256 1M2Z DEX 31.9066
257 1M2Z BOG 31.9066
258 3GYT DL4 31.9672
259 5OLK DTP 32
260 3SHZ 5CO 32
261 2WDQ CBE 32
262 2Z77 HE7 32
263 3BJC WAN 32
264 4UDB CV7 32.3529
265 4LSJ LSJ 32.5581
266 1YP0 PEF 32.636
267 2BJ4 OHT 34.5238
268 1YUC EPH 34.902
269 1YMT DR9 34.9594
270 3B1M KRC 35.3357
271 6AD9 KK4 35.3357
272 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 35.6522
273 3FS1 MYR 35.6522
274 2VVM PRO 36
275 2YVE MBT 36
276 5ODT ADP 36
277 3MKN DNB 36
278 6EOP F15 36
279 2P4Y C03 36.1011
280 5UNJ RJW 36.3265
281 1ZDU P3A 36.3265
282 3FUR Z12 36.7647
283 5TWO 7MV 36.7647
284 5UC1 486 37.3874
285 3GZ9 D32 37.5465
286 5AAV GW5 37.6984
287 2QE4 JJ3 38.3064
288 1N83 CLR 39.2593
289 5APK 76E 40
290 2O1V ADP 40
291 2E2R 2OH 40.1639
292 5X8Q 82R 40.6977
293 4S15 4D8 41.4062
294 5NTW 98N 41.6342
295 5NTP 98E 42.0168
296 1YOK P6L 42.1875
297 1XAP TTB 42.6966
298 1HG4 LPP 43.0108
299 5IXK 6EW 43.4211
300 3SP6 IL2 43.4629
301 5OCA 9QZ 44
302 1SBR VIB 44
303 5Y02 HBX 44.8598
304 1N46 PFA 45.3488
305 5K13 6Q7 45.5285
306 1NQ7 ARL 45.9016
307 1FCZ 156 46.8085
308 2O4J VD4 46.9965
309 1DKF BMS 47.234
310 1DKF OLA 47.234
311 3OKI OKI 47.6395
312 6FX0 E9T 48
313 4Q0A 4OA 48.0565
314 3VRV YSD 49.0775
315 5XPL 8C9 49.0775
Pocket No.: 2; Query (leader) PDB : 3IPQ; Ligand: 965; 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: 3ipq.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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