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Receptor
PDB id Resolution Class Description Source Keywords
4UDB 2.36 Å NON-ENZYME: SIGNAL_HORMONE MR IN COMPLEX WITH DESISOBUTYRYLCICLESONIDE HOMO SAPIENS SIGNALING PROTEIN NUCLEAR HORMONE RECEPTOR LIGAND COMPLEXCOMPLEX
Ref.: LIGAND BINDING MECHANISM IN STEROID RECEPTORS: FROM CONSERVED PLASTICITY TO DIFFERENTIAL EVOLUTIONARY CONSTRAINTS. STRUCTURE V. 23 2280 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CV7 A:1987;
Valid;
none;
Ki = 0.18 nM
470.598 C28 H38 O6 C[C@]...
DMS A:1984;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
GOL A:1985;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1986;
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
4UDB 2.36 Å NON-ENZYME: SIGNAL_HORMONE MR IN COMPLEX WITH DESISOBUTYRYLCICLESONIDE HOMO SAPIENS SIGNALING PROTEIN NUCLEAR HORMONE RECEPTOR LIGAND COMPLEXCOMPLEX
Ref.: LIGAND BINDING MECHANISM IN STEROID RECEPTORS: FROM CONSERVED PLASTICITY TO DIFFERENTIAL EVOLUTIONARY CONSTRAINTS. STRUCTURE V. 23 2280 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
2 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
2 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
3 5MWY Kd = 0.37 uM YNU C24 H30 O6 C[C@]12CCC....
4 5MWP Kd = 0.37 uM ECV C20 H18 F N3 O5 CNC(=O)C[C....
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
33 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
34 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
35 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
36 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
37 5MWY Kd = 0.37 uM YNU C24 H30 O6 C[C@]12CCC....
38 5MWP Kd = 0.37 uM ECV C20 H18 F N3 O5 CNC(=O)C[C....
39 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
40 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
41 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
42 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
43 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
44 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
45 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
46 2A3I - C0R C21 H30 O4 C[C@]12CCC....
47 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
48 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
49 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
50 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
51 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
52 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
53 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
54 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
55 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
56 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
57 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
58 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
59 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
60 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
61 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CV7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CV7 1 1
2 8W5 0.683168 0.960784
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UDB; Ligand: CV7; Similar sites found with APoc: 335
This union binding pocket(no: 1) in the query (biounit: 4udb.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 1DTL BEP None
3 5X13 HC4 None
4 5NNT DPV None
5 3KP6 SAL None
6 3P9T TCL None
7 1UO4 PIH None
8 1Y75 NAG None
9 4WG0 CHD None
10 2P7Q GG6 None
11 1UO5 PIH None
12 5EB3 UEG None
13 1JAY F42 None
14 6EIZ FOH None
15 3BPX SAL None
16 3JRS A8S 0.961538
17 1J78 OLA 1.10294
18 1XZ3 ICF 1.14943
19 3AQT RCO 1.22449
20 5MOB A8S 1.2931
21 6A0S NDP 1.47059
22 4DXJ 0M9 1.47059
23 3B99 U51 1.47059
24 4ETZ C2E 1.47059
25 1YHM AHD 1.47059
26 5Z3I ADE 1.50943
27 6D28 NEC 1.83824
28 5FUS DAO 1.83824
29 5IUY BOG 1.83824
30 1O6U PLM 1.83824
31 3KAL HGS 1.83824
32 2OZ5 7XY 1.83824
33 1OLM VTQ 1.83824
34 1DRJ RIP 1.84502
35 4DE3 DN8 1.90114
36 4DDY DN6 1.90114
37 4R38 RBF 2.14286
38 2BHW NEX 2.15517
39 6DIO CIT 2.20588
40 3O01 DXC 2.20588
41 5J32 IPM 2.20588
42 5U97 PIT 2.20588
43 3FXU TSU 2.20588
44 6GK6 MYR 2.20588
45 1R37 ETX 2.20588
46 5AZC PGT 2.20588
47 3Q8G PEE 2.20588
48 5NM7 GLY 2.25564
49 4K7O EKZ 2.38095
50 4IN9 SER TRP PHE PRO 2.40964
51 3TL1 JRO 2.51572
52 6CB2 OLC 2.57353
53 1A05 IPM 2.57353
54 6EWZ GTP 2.57353
55 4RKK GLC GLC GLC GLC GLC GLC 2.57353
56 5LIA 6XN 2.57353
57 3EE4 MYR 2.57353
58 4O4Z N2O 2.5974
59 5M37 9SZ 2.6087
60 2OHV NHL 2.65152
61 2D5X L35 2.73973
62 4DS8 A8S 2.87081
63 2Z77 NCA 2.8777
64 4WGF HX2 2.92683
65 3HSS MLA 2.94118
66 3ZPG 5GP 2.94118
67 2IOY RIP 2.94118
68 4I90 CHT 2.94118
69 3TKY N7I 2.94118
70 1ZED PNP 2.94118
71 3LDW ZOL 2.94118
72 5OKL PAM 2.94118
73 5OLK DTP 2.94118
74 3X01 AMP 2.94118
75 5B0I BOG 2.94118
76 4O1Z MXM 2.94118
77 5AE2 FAD 2.94118
78 5AE2 FYC 2.94118
79 4UMJ BFQ 2.94118
80 5UWA 8ND 2.95567
81 1Q3A NGH 3.0303
82 5KBE IPH 3.05677
83 4H69 10Y 3.09278
84 5X80 SAL 3.125
85 4MA6 28E 3.18471
86 4RYV ZEA 3.22581
87 2HHP FLC 3.30882
88 1EWF PC1 3.30882
89 2HFK E4H 3.30882
90 1IA9 ANP 3.30882
91 3V66 D3A 3.30882
92 2UXI G50 3.33333
93 3NMV PYV 3.37079
94 4WUJ FMN 3.40136
95 4XUB 43D 3.4188
96 4EXO PYR 3.42466
97 6FA4 D1W 3.46821
98 1H70 CIR 3.52941
99 1N13 AG2 3.53982
100 1MT1 AG2 3.53982
101 1N8V BDD 3.57143
102 3L1N PLM 3.60825
103 3NJQ NJQ 3.62694
104 4JWK CTN 3.62694
105 4P3H 25G 3.62694
106 5CHR 4NC 3.64964
107 4LHD GLY 3.67647
108 2QES ADE 3.67647
109 4RW3 TDA 3.67647
110 2QQC AG2 3.67647
111 4S00 AKR 3.67647
112 4RW3 PLM 3.67647
113 5HZ5 65X 3.73134
114 3ROE THM 3.77358
115 2VWA PTY 3.9604
116 1ZPD CIT 4.04412
117 5EEH P9P 4.04412
118 1TZD ADP 4.04412
119 3NB0 G6P 4.04412
120 2JC9 ADN 4.04412
121 2OXN OAN 4.04412
122 1DMH MCT 4.04412
123 2F2G HMH 4.0724
124 2Q4X HMH 4.0724
125 5UC4 83S 4.09091
126 4HBM 0Y7 4.16667
127 1RL4 BL5 4.25532
128 6A56 LAT 4.26829
129 4OIC A8S 4.34783
130 6BR8 6OU 4.36508
131 5MTE BB2 4.37956
132 5X3R 7Y3 4.39024
133 1YKD CMP 4.41176
134 5CKS GAL 4.41176
135 4OJ8 AKG 4.41176
136 1WEI ADE 4.44444
137 1GHQ NDG 4.47761
138 1J1R ADE 4.5977
139 1JCM 137 4.6332
140 3IX9 MTX 4.73684
141 3BKR PLM 4.7619
142 5OSW DIU 4.77941
143 4G86 BNT 4.77941
144 3B9Z CO2 4.77941
145 5CX6 CDP 4.77941
146 4URN NOV 4.88889
147 1SBR VIB 5
148 5OM2 DXT 5
149 5CSD ACD 5.03145
150 6FS0 E4W 5.04587
151 4V3I ASP LEU THR ARG PRO 5.05837
152 5UGW GSH 5.14286
153 1T0S BML 5.14706
154 4BIX ADP 5.14706
155 4XNV BUR 5.14706
156 6F6E PLM 5.14706
157 5IKR ID8 5.14706
158 3WBZ ATP 5.16605
159 3WBG 2AN 5.22876
160 2Z9I GLY ALA THR VAL 5.24691
161 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.43933
162 1MID LAP 5.49451
163 2YLD CMO 5.51181
164 3KYQ DPV 5.52764
165 2WTN FER 5.57769
166 3E3U NVC 5.58376
167 5AEW BNL 5.85106
168 2CIX CEJ 5.88235
169 3RET PYR 5.94059
170 3RET SAL 5.94059
171 5EY0 GTP 6.25
172 3JRX S1A 6.25
173 1GJW GLC 6.25
174 2A1L PCW 6.2963
175 2BCG GER 6.31068
176 4OB1 BUB 6.43777
177 4URG C2E 6.58683
178 3ZQE DXC 6.61765
179 2OWZ CIT 6.61765
180 1TV5 N8E 6.61765
181 1VG0 GER 6.61765
182 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 6.66667
183 4MRP GSH 6.98529
184 4URX FK1 6.98529
185 6BVL EBY 6.98529
186 6BVI EC4 6.98529
187 6BVJ EAS 6.98529
188 3U1T MLI 6.98529
189 2WOR 2AN 7
190 5C9J DAO 7.07071
191 5N18 8HZ 7.33945
192 6EYT NDG 7.33945
193 5W7B MYR 7.35294
194 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.35294
195 2UW1 GVM 7.35294
196 3HP9 CF1 7.35294
197 4K90 MLA 7.35294
198 1XVB 3BR 7.35294
199 3R9V DXC 7.35294
200 3LXI CAM 7.35294
201 3GZ9 D32 7.43494
202 6AYH C3G 7.46269
203 5UC9 MYR 7.52212
204 4RJD TFP 7.57576
205 5N26 CPT 7.69231
206 1FX8 BOG 7.72059
207 3W54 RNB 7.72059
208 3OID TCL 7.72059
209 3ETG GTP 7.72059
210 4NKW PLO 7.72059
211 2RKN LP3 7.79221
212 3ET3 ET1 7.87671
213 1JGS SAL 7.97101
214 6B5Q PPI CZS 2KY MLY 1XY 8
215 6AD9 KK4 8.01394
216 1VLH PNS 8.09249
217 3T03 3T0 8.09859
218 3B1M KRC 8.12721
219 2HFP NSI 8.15603
220 4HEE 14R 8.15603
221 5URY PAM 8.21918
222 2P4Y C03 8.30325
223 3G9E RO7 8.48709
224 2PRG BRL 8.48709
225 6AYI C3G 8.54271
226 5XJD 87L 8.63636
227 3F8C HT1 8.73016
228 4ZVV GN0 8.82353
229 4ZVV NAD 8.82353
230 2YFB SIN 8.91473
231 3EC1 GDP 8.94309
232 2OYH GLY HIS ARG PRO 9.09091
233 1NF8 BOG 9.17874
234 1VAY AZA 9.19118
235 2BP1 FLC 9.55882
236 3GL0 HXX 9.55882
237 3WLV AZA 9.61539
238 6B04 C6J 9.92647
239 5MWE TCE 10
240 2WG9 OCA 10
241 2JHP GUN 10.2941
242 1X8X TYR 10.2941
243 1N4H REA 10.4247
244 1R6N 434 10.4265
245 4XCP PLM 10.5882
246 1YOK P6L 10.9375
247 5W97 CHD 10.9589
248 5Z84 CHD 10.9589
249 5ZCO CHD 10.9589
250 1NQ7 ARL 11.0656
251 1ZDU P3A 11.4286
252 5UNJ RJW 11.4286
253 1YRX FMN 12.3967
254 5IM3 DTP 12.8676
255 3G4Q MCH 13.0137
256 3GWN FAD 13.1579
257 3MN5 LAB 13.1579
258 5N0L ILE 13.2075
259 5OCA 9QZ 13.4921
260 1YC4 43P 13.6364
261 5Y02 HBX 14.0187
262 2GBB CIT 14.1026
263 2CB8 MYA 14.9425
264 1NU4 MLA 15.4639
265 4JGX PLM 15.5039
266 1ECM TSA 15.5963
267 5M36 9SZ 15.7895
268 2XN3 ID8 15.8088
269 2XN5 FUN 15.8088
270 2Q8G AZX 16.1765
271 5A7C 5D4 16.8142
272 1M13 HYF 17.2794
273 5A86 D7E 17.2794
274 1NRL SRL 17.2794
275 2Y69 CHD 17.5
276 2LBD REA 21.3483
277 4DM8 REA 22.0974
278 1XAP TTB 22.0974
279 3KMR EQN 22.5564
280 4V1F BQ1 23.2558
281 5YV5 ADP 23.5294
282 3KO0 TFP 23.7624
283 4QJR PIZ 24.0816
284 1FCZ 156 24.2553
285 1ZDT PEF 24.4813
286 1HBK MYR 24.7191
287 3KDU NKS 26.1029
288 3ET1 ET1 26.1029
289 1K7L 544 26.1029
290 1DB1 VDX 26.2548
291 3FEI CTM 26.5918
292 2P54 735 26.5918
293 6GMN F4E 27.8846
294 4DK7 0KS 28.3401
295 1YYE 196 29.4776
296 1YP0 PEF 29.7071
297 3BEJ MUF 30.6723
298 1YMT DR9 30.8943
299 3OKI OKI 30.9013
300 3DCT 064 31.0638
301 1PZL MYR 31.2236
302 3RUU 37G 31.8777
303 5ICK FEZ 31.8777
304 1Y8O ADP 32.0312
305 2QZO KN1 32.1705
306 2QA8 GEN 32.1705
307 3FS1 MYR 32.1739
308 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 32.1739
309 3IPQ 965 32.3529
310 2E2R 2OH 32.377
311 1G2N EPH 32.5758
312 2BJ4 OHT 32.9365
313 5AAV GW5 32.9365
314 3UUD EST 33.0677
315 3UU7 2OH 33.0677
316 3UUA 0CZ 33.0677
317 2QE4 JJ3 33.4677
318 4OGQ UMQ 34.4828
319 4OGQ 7PH 34.4828
320 4OGQ 2WD 34.4828
321 1HG4 LPP 35.2941
322 1FM9 9CR 35.7143
323 1FM9 570 35.7143
324 4OIV XX9 35.8407
325 1DKF BMS 36.4807
326 1DKF OLA 36.4807
327 4POJ 2VP 36.7965
328 4M8E 29V 36.7965
329 2I0G I0G 36.965
330 3H0A 9RA 37.2807
331 1U3R 338 39.4191
332 1N83 CLR 40
333 1XX4 BAM 40
334 5TDU PCR 46.6667
335 3RMK BML 46.6667
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