Receptor
PDB id Resolution Class Description Source Keywords
3IPU 2.4 Å EC: 2.3.1.48 X-RAY STRUCTURE OF BENZISOXAZOLE UREA SYNTHETIC AGONIST BOUN LXR-ALPHA 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
O40 A:801;
B:801;
Valid;
Valid;
none;
none;
Ki = 48 nM
479.449 C23 H24 F3 N3 O5 CCCc1...
SO4 B:802;
C:802;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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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 43 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 30 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 22 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: O40; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 O40 1 1
2 3EA 0.486957 0.740741
3 O90 0.477876 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IPQ; Ligand: 965; Similar sites found: 250
This union binding pocket(no: 1) in the query (biounit: 3ipq.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.0012 0.45667 None
2 2E1A MSE 0.003745 0.42987 None
3 3WSJ MK1 0.001681 0.40367 None
4 1MXI SAH 0.004271 0.40228 None
5 1R6D DAU 0.002048 0.40449 1.06007
6 4PLG OXM 0.0003001 0.41547 1.41343
7 4PLG NAI 0.0003001 0.41547 1.41343
8 2BH9 NAP 0.005069 0.40696 1.41343
9 2PR5 FMN 0.0006257 0.43212 1.51515
10 1DR1 HBI 0.0008117 0.40277 1.5873
11 1DR1 NAP 0.0008117 0.40277 1.5873
12 2Z9V PXM 0.001419 0.45349 1.76678
13 3UXL CFI 0.0007817 0.40781 1.76678
14 4ORR PE3 0.0009746 0.40331 2.10526
15 1TV5 N8E 0.002637 0.46693 2.12014
16 3HB5 E2B 0.00004413 0.4491 2.12014
17 3S7O LBV 0.0001355 0.41702 2.12014
18 4MP8 NAD 0.0003291 0.41429 2.12014
19 4MP8 MLI 0.0003291 0.41429 2.12014
20 2Q6B HR2 0.01145 0.4071 2.12014
21 1I2B UPG 0.002133 0.40557 2.12014
22 1I2B USQ 0.002133 0.40557 2.12014
23 1I2B NAD 0.002133 0.40557 2.12014
24 4ORM ORO 0.01389 0.40298 2.12014
25 1K97 CIR 0.007537 0.40195 2.12014
26 1K97 ASP 0.007537 0.40195 2.12014
27 2XD9 XD9 0.003844 0.43004 2.39521
28 4COQ SAN 0.002632 0.45395 2.42915
29 2GYI HYA 0.0002062 0.4442 2.4735
30 4KQL 1SG 0.0007645 0.42438 2.4735
31 2RH4 EMO 0.0007462 0.41257 2.4735
32 4CKU P2F 0.001133 0.40894 2.4735
33 2P2V CSF 0.001392 0.40799 2.4735
34 3IU9 T07 0.00233 0.40668 2.4735
35 1P1M MET 0.000061 0.40636 2.4735
36 1SJW NGV 0.0006471 0.44067 2.77778
37 3ZPG 5GP 0.0004372 0.51731 2.82686
38 3SHR CMP 0.0004609 0.4623 2.82686
39 1G0N PHH 0.0001158 0.43266 2.82686
40 1J78 OLA 0.009318 0.42913 2.82686
41 3FC4 EDO 0.0004303 0.42653 2.82686
42 4E28 0MZ 0.01367 0.41532 2.82686
43 2G86 UMP 0.0008077 0.4144 2.82686
44 1UNB PN1 0.0009707 0.40958 2.82686
45 2C7G FAD 0.001984 0.40735 2.82686
46 4E28 9MZ 0.02778 0.40604 2.82686
47 2C7G ODP 0.002068 0.40599 2.82686
48 2P8B NSK 0.011 0.40555 2.82686
49 1V6A TRE 0.02371 0.40445 2.82686
50 1REO FAD 0.0009802 0.40267 2.82686
51 2NCD ADP 0.0118 0.41822 2.85714
52 3KYQ DPV 0.01925 0.42099 3.01508
53 1M5B BN1 0.001067 0.41665 3.04183
54 2YC5 6BC 0.0002243 0.41655 3.07018
55 1Y42 TYR 0.0003966 0.47763 3.18021
56 4L1F FAD 0.000154 0.41989 3.18021
57 4R33 SAH 0.0001584 0.41811 3.18021
58 4R33 TRP 0.0001584 0.41811 3.18021
59 1SDW IYT 0.01454 0.41499 3.18021
60 2PT9 2MH 0.0002896 0.41197 3.18021
61 2V7T SAH 0.004912 0.41129 3.18021
62 2DTX BMA 0.0005624 0.40983 3.18021
63 1GR0 NAD 0.003529 0.40954 3.18021
64 2I7C AAT 0.0003181 0.4094 3.18021
65 2BLE 5GP 0.00225 0.40791 3.18021
66 1Q3Q ANP 0.002086 0.40744 3.18021
67 1UXG FUM 0.0002231 0.42051 3.23625
68 1UXG NAD 0.0002231 0.42051 3.23625
69 4F8L GAL 0.02171 0.44401 3.44828
70 1ZK4 AC0 0.0001423 0.45821 3.53357
71 1ZK4 NAP 0.0001423 0.45821 3.53357
72 3DGB MUC 0.0007408 0.44842 3.53357
73 2J07 FAD 0.0005433 0.41971 3.53357
74 2J07 HDF 0.0005433 0.41971 3.53357
75 1N1G BCP 0.0003406 0.41127 3.53357
76 2Q1W NAD 0.0003133 0.40816 3.6036
77 4OYA 1VE 0.0002752 0.45812 3.61702
78 1PR9 NAP 0.0005095 0.40352 3.68852
79 3D3W NAP 0.0004133 0.40327 3.68852
80 4TMK T5A 0.0138 0.40329 3.75587
81 3TL1 JRO 0.02656 0.4135 3.77358
82 4UYG 73B 0.04143 0.40389 3.82166
83 1L2T ATP 0.0001401 0.40104 3.82979
84 3I28 34N 0.00008945 0.44175 3.88693
85 1H82 FAD 0.001501 0.41196 3.88693
86 1H82 GZZ 0.001771 0.41196 3.88693
87 3GWT 066 0.0003624 0.40489 3.88693
88 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.0009493 0.40419 3.88693
89 2XVE FAD 0.003669 0.40256 3.88693
90 2HGZ PBF 0.0001746 0.40065 3.88693
91 1SS4 CIT 0.0005755 0.53559 3.92157
92 1SS4 GSH 0.006074 0.47441 3.92157
93 2JAP J01 0.02613 0.40977 4.04858
94 2QTR NXX 0.0003985 0.40372 4.2328
95 2YVF FAD 0.0004116 0.43219 4.24028
96 2YVF NAD 0.0004358 0.43219 4.24028
97 4HA6 FAD 0.000224 0.42634 4.24028
98 2GGH NLQ 0.0006714 0.40519 4.24028
99 1AUA BOG 0.03189 0.40922 4.39189
100 2WA4 069 0.003778 0.42021 4.58453
101 4DEM YS4 0.0001839 0.45582 4.59364
102 4A8T PAO 0.0008572 0.42279 4.59364
103 4B63 FAD 0.006525 0.42108 4.59364
104 4B63 ORN 0.006525 0.42108 4.59364
105 4B63 NAP 0.0131 0.41085 4.59364
106 2RDT FMN 0.003188 0.40008 4.59364
107 2CB8 MYA 0.01245 0.43501 4.5977
108 3BF8 MLA 0.02529 0.41509 4.70588
109 3PFG TLO 0.0005853 0.41046 4.94297
110 3PFG SAM 0.0005853 0.41046 4.94297
111 2XK9 XK9 0.0003107 0.41109 4.947
112 4GYW UDP 0.0002937 0.40897 4.947
113 1C1L GAL BGC 0.0001949 0.51538 5.30035
114 3K9W 4PS 0.009287 0.40424 5.34759
115 3K9W ADE 0.009287 0.40424 5.34759
116 1GEE NAD 0.000384 0.40268 5.36398
117 1VDC FAD 0.001985 0.40146 5.40541
118 3A2Y TS5 0.005382 0.40224 5.58376
119 1G8S MET 0.004595 0.44266 5.65217
120 1Z44 NPO 0.02166 0.44406 5.65371
121 1E8G FAD 0.00064 0.44344 5.65371
122 1E8G FCR 0.0005946 0.44344 5.65371
123 1Z44 FMN 0.0009827 0.43855 5.65371
124 3FPZ AHZ 0.001937 0.42053 5.65371
125 4CS4 ANP 0.0003457 0.41366 5.83942
126 2QQ0 ANP 0.0003125 0.40672 5.97826
127 2QQ0 ADP 0.0003307 0.40602 5.97826
128 2QQ0 TMP 0.0003307 0.40602 5.97826
129 3TDC 0EU 0.00178 0.41291 6.00707
130 1IIM TTP 0.0003895 0.41214 6.00707
131 3IAE D7K 0.0002042 0.41197 6.00707
132 1UDB NAD 0.001444 0.40838 6.00707
133 1UDB UFG 0.001444 0.40838 6.00707
134 3T31 FAD 0.001795 0.40792 6.00707
135 3T31 DCQ 0.002014 0.40792 6.00707
136 1EP2 ORO 0.0002095 0.41603 6.36042
137 4Q0P 0MK 0.008224 0.40559 6.36042
138 1N9L FMN 0.0000331 0.47775 6.42202
139 2V6O FAD 0.00112 0.42596 6.71378
140 3EAU NDP 0.001878 0.42098 6.71378
141 3EAU PDN 0.001878 0.42098 6.71378
142 2YGN PCF 0.0002263 0.40719 7.05128
143 2F2U M77 0.001945 0.43665 7.06714
144 4GQB 0XU 0.0009337 0.41514 7.06714
145 1EDO NAP 0.003494 0.40722 7.06714
146 3F81 STT 0.03651 0.41075 7.10383
147 1ME8 RVP 0.002169 0.4189 7.42049
148 2VPN 4CS 0.02451 0.41647 7.42049
149 2YPO PHE 0.000146 0.41452 7.42049
150 4KWI 1TJ 0.0005007 0.41361 7.42049
151 4IXW IXW 0.007502 0.41709 7.48031
152 2GJ3 FAD 0.001918 0.41948 7.5
153 3PLN U5P 0.01002 0.41643 7.77385
154 1GV0 NAD 0.0004167 0.40167 7.77385
155 3MPI GRA 0.002338 0.40351 7.80856
156 1RHC F42 ACN 0.00003957 0.43052 8
157 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.006505 0.40263 8
158 2IMP NAI 0.006262 0.40357 8.12721
159 2AQJ TRP 0.0005989 0.4254 8.83392
160 2AQJ FAD 0.003075 0.40358 8.83392
161 2AE2 PTO 0.0004536 0.41376 8.84615
162 2AE2 NAP 0.0004536 0.41376 8.84615
163 4L6T GAL NGA GAL BGC SIA 0.01407 0.42379 8.92857
164 1TDF NAP 0.004995 0.40338 9.18728
165 3CIP ATP 0.000649 0.41131 9.375
166 4NAT ADP 0.004226 0.41036 9.375
167 4B1V LAB 0.02216 0.40958 9.375
168 2ALG HP6 0.00005276 0.40384 9.78261
169 2ALG DAO 0.00005276 0.40384 9.78261
170 4AF0 IMP 0.0006035 0.41735 10.2473
171 2BJK NAD 0.001104 0.4133 10.9541
172 3KO8 NAD 0.0002681 0.4101 11.3074
173 3SFI 3SF 0.0001754 0.42607 11.8644
174 3K37 BCZ 0.00178 0.42175 12
175 1DLJ UGA 0.002086 0.40255 12
176 2Q37 3AL 0.0006353 0.47545 12.1547
177 4E2J MOF 0.000003371 0.54763 13.6
178 1Z03 OCH 0.04688 0.40017 14.4876
179 1ZK7 FAD 0.0004878 0.4182 14.841
180 1PEA ACM 0.005285 0.45314 16
181 3OND NAD 0.0001603 0.43504 16
182 3OND ADN 0.0001603 0.43504 16
183 3WO0 ADP 0.0005609 0.40625 16
184 3WO0 ALA 0.0005609 0.40625 16
185 1NF8 BOG 0.001089 0.48755 18.8406
186 1RYI GOA 0.00006338 0.44291 20
187 1U7Z PMT 0.00004064 0.43508 20
188 3WE0 FAD 0.000509 0.41556 20
189 1HV9 UD1 0.0007467 0.41156 20
190 3RY9 1CA 0.00003487 0.52544 22.8
191 2Q1H AS4 0.00006605 0.42779 23.2
192 1WDA BAG 0.00006833 0.50336 24
193 1Q0H NDP 0.0001095 0.44013 24
194 4OKD GLC GLC GLC 0.03904 0.40991 24
195 3EE4 MYR 0.0003652 0.40391 24
196 3V49 PK0 0.0001341 0.43599 24.0602
197 4P6W MOF 0.000006881 0.53443 24.2063
198 2AX9 BHM 0.0003362 0.45007 25
199 1NNU TCT 0.001629 0.4242 25
200 4J26 EST 0.00003618 0.41518 25
201 3GN8 DEX 0.000009259 0.45581 25.7028
202 1SR7 MOF 0.00001473 0.49078 26.6409
203 4OAR 2S0 0.0000007867 0.48842 26.7442
204 3S9K CIT 0.001828 0.52065 28
205 1W7J ADP BEF 0.002841 0.41244 28
206 1C0I BE2 0.0009553 0.4093 28
207 1C0I FAD 0.0009553 0.4093 28
208 1O0S NAI 0.00007467 0.40642 28
209 1FIQ SAL 0.0004334 0.40414 28
210 1FIQ MTE 0.0003686 0.40318 28
211 2CKM AA7 0.001194 0.40229 28
212 4P6X HCY 0.000008754 0.45918 28.6219
213 3UP3 XCA 0.00001785 0.45961 29.6296
214 1NHZ 486 0.00001541 0.45609 30.3571
215 4QJR PIZ 0.000143 0.43676 30.6122
216 1G2N EPH 0.0004129 0.41113 30.6818
217 1ZDT PEF 0.000154 0.43699 31.1203
218 1M2Z DEX 0.000004966 0.46656 31.9066
219 3GYT DL4 0.000003445 0.48181 31.9672
220 3MAG 3MA 0.01338 0.44739 32
221 2R0N TGC 0.01247 0.4082 32
222 3R9V DXC 0.03698 0.40794 32
223 3PVT 3HC 0.0006156 0.4063 32
224 4LSJ LSJ 0.000008505 0.46353 32.5581
225 1YP0 PEF 0.0003044 0.41376 32.636
226 1FBY REA 0.0001279 0.43261 33.0544
227 2BJ4 OHT 0.00004837 0.4346 34.5238
228 1YUC EPH 0.0005351 0.41061 34.902
229 1YMT DR9 0.0001574 0.44313 34.9594
230 3FS1 MYR 0.0002283 0.40315 35.6522
231 3E8N VRA 0.0002312 0.4248 36
232 3E8N ATP 0.0002312 0.4248 36
233 2Q2V NAD 0.0004388 0.40254 36
234 1ZDU P3A 0.0007522 0.41097 36.3265
235 1N83 CLR 0.00002058 0.46582 39.2593
236 1TIW FAD 0.0002435 0.41939 40
237 1TIW TFB 0.0002435 0.41939 40
238 4O8A FAD 0.0003852 0.40414 40
239 2E2R 2OH 0.00008066 0.46746 40.1639
240 1XAP TTB 0.0000001061 0.51748 42.6966
241 1HG4 LPP 0.001569 0.40205 43.0108
242 3SP6 IL2 0.00002994 0.43337 43.4629
243 1N46 PFA 0.000007624 0.4842 45.3488
244 1NQ7 ARL 0.0001192 0.41967 45.9016
245 1FCZ 156 0.00000004801 0.54897 46.8085
246 2O4J VD4 0.0000002896 0.56905 46.9965
247 1DKF BMS 0.0000001715 0.5217 47.234
248 3OKI OKI 0.00001955 0.43942 47.6395
249 4Q0A 4OA 0.000006441 0.55294 48.0565
250 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.001171 0.42238 48.0565
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