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Receptor
PDB id Resolution Class Description Source Keywords
4K6I 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN RETINOID X RECEPTOR ALPHA-LIGAND DOMAIN COMPLEX WITH TARGRETIN AND THE COACTIVATOR PEPTIDE G HOMO SAPIENS LIGAND BINDING DOMAIN CANCER TARGRETIN (BEXAROTENE) TRANS
Ref.: DEFINING THE COMMUNICATION BETWEEN AGONIST AND COAC BINDING IN THE RETINOID X RECEPTOR ALPHA LIGAND BIN DOMAIN. J.BIOL.CHEM. V. 289 814 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9RA A:500;
Valid;
none;
submit data
348.478 C24 H28 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4POJ 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN RETINOID X RECEPTOR ALPHA-LIGAND DOMAIN COMPLEX WITH 7-METHYL UAB30 AND THE COACTIVATOR PEPT HOMO SAPIENS LIGAND BINDING DOMAIN NUCLEAR RECEPTOR CANCER LIPID TOXICREXINOID 7-METHYL UAB30 TRANSCRIPTION
Ref.: METHYL SUBSTITUTION OF A REXINOID AGONIST IMPROVES AND REVEALS SITE OF LIPID TOXICITY. J.MED.CHEM. V. 57 5370 2014
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 2P1T - 3TN C24 H28 O4 CC1(CCC(c2....
2 4OC7 - 2QO C18 H16 O3 C=CCc1cccc....
3 5MJ5 - 7O0 C22 H18 O3 c1ccc(cc1)....
4 4RMD Kd = 35 nM 3SW C24 H34 O2 CC(C)CCC1=....
5 4K4J - 1O8 C20 H22 O2 C/C(=CC(=O....
6 4PP5 Kd = 18 nM 2W0 C21 H24 O2 Cc1cccc2c1....
7 4PP3 Kd = 15 nM 2VZ C21 H24 O2 Cc1ccc2c(c....
8 4POH Kd = 10 nM 2VR C21 H24 O2 Cc1cccc2c1....
9 2P1U - 4TN C25 H30 O4 CCOc1cc2c(....
10 1MV9 - HXA C22 H32 O2 CCC=C/CC=C....
11 4RFW Kd = 9 nM 3RB C21 H24 O2 C/C(=CC(=O....
12 3FUG - 2E3 C24 H28 O3 Cc1cc2c(cc....
13 3E94 - TBY C12 H27 Sn CCCC[Sn](C....
14 4POJ Kd = 8 nM 2VP C21 H24 O2 Cc1ccc2c(c....
15 4K6I - 9RA C24 H28 O2 Cc1cc2c(cc....
16 2P1V - 5TN C26 H32 O4 CCCOc1cc2c....
17 4ZSH Kd = 90 nM 4XW C20 H36 O2 C[C@H]1CC=....
18 3KWY - T9T C18 H15 Sn c1ccc(cc1)....
19 4RME Kd = 9 nM 3T2 C24 H36 O2 CC(C)CCC1=....
20 1MZN - BM6 C24 H27 O4 CC1(CCC(c2....
21 1MVC - BM6 C24 H27 O4 CC1(CCC(c2....
22 5LYQ - 7BE C26 H30 O4 CC1(CCC(c2....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2P1T - 3TN C24 H28 O4 CC1(CCC(c2....
2 4OC7 - 2QO C18 H16 O3 C=CCc1cccc....
3 5MJ5 - 7O0 C22 H18 O3 c1ccc(cc1)....
4 4RMD Kd = 35 nM 3SW C24 H34 O2 CC(C)CCC1=....
5 4K4J - 1O8 C20 H22 O2 C/C(=CC(=O....
6 4PP5 Kd = 18 nM 2W0 C21 H24 O2 Cc1cccc2c1....
7 4PP3 Kd = 15 nM 2VZ C21 H24 O2 Cc1ccc2c(c....
8 4POH Kd = 10 nM 2VR C21 H24 O2 Cc1cccc2c1....
9 2P1U - 4TN C25 H30 O4 CCOc1cc2c(....
10 1MV9 - HXA C22 H32 O2 CCC=C/CC=C....
11 4RFW Kd = 9 nM 3RB C21 H24 O2 C/C(=CC(=O....
12 3FUG - 2E3 C24 H28 O3 Cc1cc2c(cc....
13 3E94 - TBY C12 H27 Sn CCCC[Sn](C....
14 4POJ Kd = 8 nM 2VP C21 H24 O2 Cc1ccc2c(c....
15 4K6I - 9RA C24 H28 O2 Cc1cc2c(cc....
16 2P1V - 5TN C26 H32 O4 CCCOc1cc2c....
17 4ZSH Kd = 90 nM 4XW C20 H36 O2 C[C@H]1CC=....
18 3KWY - T9T C18 H15 Sn c1ccc(cc1)....
19 4RME Kd = 9 nM 3T2 C24 H36 O2 CC(C)CCC1=....
20 1MZN - BM6 C24 H27 O4 CC1(CCC(c2....
21 1MVC - BM6 C24 H27 O4 CC1(CCC(c2....
22 5LYQ - 7BE C26 H30 O4 CC1(CCC(c2....
23 1XIU - REA C20 H28 O2 CC1=C(C(CC....
24 4M8E Kd = 13 nM 29V C21 H26 O2 C[C@H]1CC/....
25 3OZJ - BGV C17 H20 O5 C[C@@H]1C[....
26 5MK4 - I5W C22 H18 O3 Cc1ccc(cc1....
27 5EC9 - 5LO C26 H30 O3 CC1(CCC(c2....
28 3OAP Kd = 14 nM REA C20 H28 O2 CC1=C(C(CC....
29 4M8H Kd = 25 nM R4M C21 H26 O2 C[C@@H]1CC....
30 5MKU - J57 C18 H18 O3 CC(C)c1ccc....
50% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2P1T - 3TN C24 H28 O4 CC1(CCC(c2....
2 4OC7 - 2QO C18 H16 O3 C=CCc1cccc....
3 5MJ5 - 7O0 C22 H18 O3 c1ccc(cc1)....
4 4RMD Kd = 35 nM 3SW C24 H34 O2 CC(C)CCC1=....
5 4K4J - 1O8 C20 H22 O2 C/C(=CC(=O....
6 4PP5 Kd = 18 nM 2W0 C21 H24 O2 Cc1cccc2c1....
7 4PP3 Kd = 15 nM 2VZ C21 H24 O2 Cc1ccc2c(c....
8 4POH Kd = 10 nM 2VR C21 H24 O2 Cc1cccc2c1....
9 2P1U - 4TN C25 H30 O4 CCOc1cc2c(....
10 1MV9 - HXA C22 H32 O2 CCC=C/CC=C....
11 4RFW Kd = 9 nM 3RB C21 H24 O2 C/C(=CC(=O....
12 3FUG - 2E3 C24 H28 O3 Cc1cc2c(cc....
13 3E94 - TBY C12 H27 Sn CCCC[Sn](C....
14 4POJ Kd = 8 nM 2VP C21 H24 O2 Cc1ccc2c(c....
15 4K6I - 9RA C24 H28 O2 Cc1cc2c(cc....
16 2P1V - 5TN C26 H32 O4 CCCOc1cc2c....
17 4ZSH Kd = 90 nM 4XW C20 H36 O2 C[C@H]1CC=....
18 3KWY - T9T C18 H15 Sn c1ccc(cc1)....
19 4RME Kd = 9 nM 3T2 C24 H36 O2 CC(C)CCC1=....
20 1MZN - BM6 C24 H27 O4 CC1(CCC(c2....
21 1MVC - BM6 C24 H27 O4 CC1(CCC(c2....
22 5LYQ - 7BE C26 H30 O4 CC1(CCC(c2....
23 1XIU - REA C20 H28 O2 CC1=C(C(CC....
24 4M8E Kd = 13 nM 29V C21 H26 O2 C[C@H]1CC/....
25 3OZJ - BGV C17 H20 O5 C[C@@H]1C[....
26 5MK4 - I5W C22 H18 O3 Cc1ccc(cc1....
27 5EC9 - 5LO C26 H30 O3 CC1(CCC(c2....
28 3OAP Kd = 14 nM REA C20 H28 O2 CC1=C(C(CC....
29 4M8H Kd = 25 nM R4M C21 H26 O2 C[C@@H]1CC....
30 5MKU - J57 C18 H18 O3 CC(C)c1ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9RA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9RA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4POJ; Ligand: 2VP; Similar sites found with APoc: 344
This union binding pocket(no: 1) in the query (biounit: 4poj.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 6D28 NEC None
3 4V2O CLQ None
4 5BV6 35G None
5 4WGF HX2 None
6 4IBF 1D5 None
7 3L1N PLM None
8 5KK4 44E None
9 5BVT PAM None
10 5TVI MYR None
11 3GWN FAD None
12 6BKL EU7 None
13 3KFF XBT None
14 3KFF ZBT None
15 2PFC PLM None
16 5CC2 CKA None
17 6BKL RIM None
18 5TVI O8N None
19 4RHP PEF 0.865801
20 1I06 TZL 1.11111
21 4IN9 SER TRP PHE PRO 1.20482
22 1RL4 BRR 1.59574
23 4P86 5GP 1.63934
24 5YW5 ADE 1.67598
25 2BHW NEX 1.7316
26 5V13 JH3 1.7316
27 3OQJ 3CX 1.7316
28 4RM0 FUC NAG GAL 1.7316
29 4OR7 25U 1.81818
30 3OG9 MLT 1.91388
31 3PMD 11A 1.96078
32 3R9C ECL 2.1645
33 6C1R EFD 2.1645
34 4WX0 HXD 2.1645
35 3ZQE DXC 2.1645
36 3CEV ARG 2.1645
37 5B0I BOG 2.1645
38 3GXO MQA 2.1645
39 6EWZ GTP 2.1645
40 3LE7 ADE 2.1645
41 5M37 9SZ 2.17391
42 5M36 9SZ 2.18341
43 4DOO DAO 2.43902
44 3AQT RCO 2.5974
45 1YC4 43P 2.5974
46 2BP1 FLC 2.5974
47 2CDC XYS 2.5974
48 5DEY 59T 2.5974
49 4F06 PHB 2.5974
50 4DOL PLM 2.76498
51 3GUZ PAF 2.84091
52 4DW4 U5P 2.99401
53 6A0S NDP 3.0303
54 1A05 IPM 3.0303
55 5J32 IPM 3.0303
56 2CIX CEJ 3.0303
57 1ZPD CIT 3.0303
58 4ZWP M44 3.0303
59 3LXI CAM 3.0303
60 5WS9 ATP 3.0303
61 4ARE FLC 3.0303
62 6FK6 DOK 3.0303
63 3RWP ABQ 3.0303
64 1XMY ROL 3.0303
65 3SHZ 5CO 3.0303
66 5C1M OLC 3.2
67 5C1M CLR 3.2
68 5C1M 4VO 3.2
69 6FS8 E4Z 3.41463
70 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.4632
71 4V3I ASP LEU THR ARG PRO 3.4632
72 3HYW DCQ 3.4632
73 4NKW PLO 3.4632
74 1JG9 GLC 3.4632
75 1CZA ADP 3.4632
76 6CGN DA 3.4632
77 2OS2 OGA 3.4632
78 3G4G D71 3.4632
79 2RH1 CAU 3.4632
80 2RH1 CLR 3.4632
81 1I0B PEL 3.4632
82 2P5B OGA 3.4632
83 1B4N GUA 3.4632
84 3G58 988 3.4632
85 4N6H EJ4 3.4632
86 1SBR VIB 3.5
87 3KYQ DPV 3.51759
88 5IUY BOG 3.53201
89 1WEI ADE 3.55556
90 3IX9 MTX 3.68421
91 5C9J DAO 3.8961
92 5AZC PGT 3.8961
93 5VRH OLB 3.8961
94 5V3Y 5V8 3.8961
95 1TO9 HMH 3.8961
96 1HFU NAG NDG 3.8961
97 5UV1 0FV 3.8961
98 2QCX PF1 3.8961
99 5VRH OLC 3.8961
100 3WQM B29 3.8961
101 2O1V ADP 3.8961
102 2XEM SSV 4
103 4R29 SAM 4.01786
104 6MVU K4V 4.04172
105 3W6G FLC 4.16667
106 1Q7E MET 4.20561
107 5W7B MYR 4.25532
108 3FXU TSU 4.2623
109 4EKQ NPO 4.27807
110 3X01 AMP 4.3257
111 1IQ7 NAG 4.329
112 6F5W KG1 4.329
113 3TKY N7I 4.329
114 5OLK DTP 4.329
115 4KIB 56D 4.329
116 5CX8 TG6 4.329
117 1MRH FMC 4.329
118 5F5N 5VD 4.329
119 3RMK BML 4.329
120 2ALG DAO 4.34783
121 1UGX GAL MGC 4.51128
122 1M26 GAL A2G 4.51128
123 6BR8 6OU 4.7619
124 1TV5 N8E 4.7619
125 4UMJ BFQ 4.7619
126 1TV5 A26 4.7619
127 2D09 FLV 4.7619
128 6D5L FW7 4.7619
129 6D5M FW4 4.7619
130 5HCN DAO 4.7619
131 6D5J FV4 4.7619
132 1SQL GUN 4.79452
133 5UC9 MYR 4.86726
134 3DFR MTX 4.93827
135 1S8G DAO 4.95868
136 3D78 NBB 5.04202
137 2BYC FMN 5.10949
138 6FS0 E4W 5.11628
139 2GBB CIT 5.12821
140 1T0S BML 5.19481
141 6DIO CIT 5.19481
142 3B9Z CO2 5.19481
143 3B99 U51 5.19481
144 3T3Z 9PL 5.19481
145 4WBD ADP 5.19481
146 4S00 AKR 5.19481
147 2JAJ D20 5.19481
148 1WLJ U5P 5.29101
149 5C79 PBU 5.33333
150 3G4Q MCH 5.47945
151 3R1V AZB 5.51181
152 1C9K 5GP 5.55556
153 1HBK MYR 5.61798
154 1HBK COA 5.61798
155 2HZL PYR 5.62771
156 6A4R ASP 5.62771
157 5OKL PAM 5.62771
158 3R9V DXC 5.62771
159 5OSW DIU 5.62771
160 2B7N NTM 5.62771
161 4PO2 ASN ARG LEU LEU LEU THR GLY 5.62771
162 1ZGA HMK 5.62771
163 5YAS FAC 5.62771
164 5GWE GWM 5.62771
165 3BF8 MLA 5.62771
166 4O4Z N2O 5.84416
167 2VWA PTY 5.94059
168 5CX6 CDP 6.06061
169 2Z49 AMG 6.06061
170 2ZE3 AKG 6.06061
171 5Z3I ADE 6.06061
172 2Z48 NGA 6.06061
173 3O01 DXC 6.06061
174 5LX9 OLB 6.06061
175 5NM7 GLY 6.06061
176 4XCP PLM 6.06061
177 3D9F N6C 6.06061
178 2WDQ CBE 6.08696
179 6GMN F4E 6.18557
180 1TW4 CHD 6.4
181 4DE3 DN8 6.49351
182 1EWF PC1 6.49351
183 4RW3 TDA 6.49351
184 4MRP GSH 6.49351
185 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6.49351
186 5OM2 DXT 6.49351
187 3B12 FAH 6.49351
188 5VEQ PMP 6.49351
189 1XX4 BAM 6.49351
190 2JAP J01 6.49351
191 4DDY DN6 6.49351
192 4P3H 25G 6.73575
193 3NJQ NJQ 6.73575
194 5V4R MGT 6.79012
195 2CB8 MYA 6.89655
196 1XZ3 ICF 6.89655
197 4UYW H1S 6.92641
198 3HP9 CF1 6.92641
199 1U08 PLP 6.92641
200 6AP8 BNY 6.92641
201 2VPY PCI 6.92641
202 3KU0 ADE 6.92641
203 5U97 PIT 6.92641
204 5I8F ML1 7.27273
205 3TDC 0EU 7.35931
206 4G86 BNT 7.35931
207 2VL8 UDP 7.35931
208 3G3N TC8 7.35931
209 1M2W MTL 7.35931
210 3EYK EYK 7.55814
211 4YSX E23 7.69231
212 2BCG GER 7.76699
213 3GL0 HXX 7.79221
214 3E3U NVC 8.12183
215 5FPN KYD 8.22511
216 2HJR CIT 8.22511
217 4O1F THG 8.22511
218 3ZOK GLY 8.22511
219 3GFZ FMN 8.22511
220 4URN NOV 8.44444
221 3W54 RNB 8.65801
222 3NB0 G6P 8.65801
223 5W6Y TRP 8.65801
224 5OCA 9QZ 8.73016
225 3TL1 JRO 8.80503
226 3RV5 DXC 8.98876
227 2UW1 GVM 9.09091
228 5LWY OLB 9.34579
229 1VC9 ATP 9.52381
230 1BRW URA 9.52381
231 1V1A KDG 9.52381
232 2XCM ADP 9.78261
233 4ZGM 32M 9.83607
234 3SJ0 DXC 9.85915
235 5N26 CPT 9.89011
236 5FLJ QUE 10.2151
237 2HHP FLC 10.3896
238 6CB2 OLC 10.3896
239 2R5E QLP 10.3896
240 4F4S EFO 10.5263
241 1NF8 BOG 10.628
242 2ATJ BHO 10.8225
243 3H22 B53 10.8225
244 5HZ5 65X 11.194
245 5KOD IAC 11.2554
246 5IM3 DTP 11.2554
247 5FQK 6NT 11.6883
248 2JHP GUN 12.1212
249 5H41 IFM 12.1212
250 1FX8 BOG 12.5541
251 5OCM 9RH 12.5541
252 4AVV CD 12.7451
253 1DTL BEP 13.0435
254 5UGW GSH 13.1429
255 1N8V BDD 13.3929
256 2QJY UQ2 13.4199
257 2YOO K2B 13.4199
258 2WH8 II2 14.2857
259 3N7S 3N7 14.5833
260 1XVB 3BR 14.7059
261 2CHT TSA 14.9606
262 5EEH P9P 15.5844
263 2YLD CMO 15.748
264 5UC4 83S 15.9091
265 5MTE BB2 16.7883
266 3KO0 TFP 16.8317
267 1ZEI CRS 16.9811
268 3WBG 2AN 16.9935
269 2E1A MSE 17.3333
270 2XN3 ID8 17.5
271 5CKS GAL 17.7489
272 5MWE TCE 18.5185
273 4V1F BQ1 18.6047
274 1MID LAP 18.6813
275 1RV1 IMZ 18.8235
276 2XN5 FUN 20
277 5Z84 CHD 20.1835
278 5W97 CHD 20.1835
279 5ZCO CHD 20.1835
280 2Y69 CHD 22.8571
281 3KPE TM3 23.0769
282 5NTP 98E 23.3766
283 5APK 76E 23.3766
284 5NTW 98N 23.3766
285 5IXK 6EW 23.6842
286 4OGQ 7PH 24.1379
287 4OGQ UMQ 24.1379
288 5G5W R8C 24.2424
289 1NHZ 486 24.2424
290 4LSJ LSJ 27.2727
291 4P6W MOF 27.2727
292 3BQD DAY 27.2727
293 1M2Z DEX 27.2727
294 1M2Z BOG 27.2727
295 4P6X HCY 28.1385
296 4E2J MOF 29.4372
297 3RY9 1CA 29.4372
298 3GN8 DEX 29.4372
299 5UFS 1TA 29.4372
300 5NNT DPV 29.7297
301 1SR7 MOF 29.8701
302 4OAR 2S0 29.8701
303 5UC1 486 30.1802
304 5CQG 55C 30.7692
305 2Q1H AS4 32.9004
306 3OKI OKI 32.9004
307 3DCT 064 32.9004
308 3RUU 37G 33.1878
309 5ICK FEZ 33.1878
310 4S15 4D8 33.7662
311 1N46 PFA 33.7662
312 4OIV XX9 34.0708
313 3VRV YSD 34.1991
314 2O4J VD4 34.1991
315 5XPL 8C9 34.1991
316 4Q0A 4OA 34.632
317 4DK7 0KS 34.632
318 3JZB 4HY 35.0649
319 3L0E G58 35.9307
320 5MWY YNU 36.3636
321 5HCV 60R 36.3636
322 2A3I C0R 36.3636
323 3KFC 61X 36.3636
324 5L7G 6QE 36.7965
325 4UDB CV7 36.7965
326 1M13 HYF 37.2294
327 4B6C B5U 38.4615
328 2AX9 BHM 38.5281
329 3FUR Z12 38.5281
330 3G9E RO7 38.5281
331 3V49 PK0 38.5281
332 5K13 6Q7 42.4242
333 3KMZ EQO 42.4242
334 6FX0 E9T 42.4242
335 2I0G I0G 42.8571
336 1U3R 338 42.8571
337 1YYE 196 42.8571
338 4J26 EST 42.8571
339 4J24 EST 42.8571
340 3KDU NKS 46.1538
341 5B25 4QJ 46.1538
342 3SP6 IL2 46.1538
343 2W3L DRO 46.1538
344 2QRD ATP 46.1538
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