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Receptor
PDB id Resolution Class Description Source Keywords
3BQD 2.5 Å EC: 2.3.1.48 DOUBLING THE SIZE OF THE GLUCOCORTICOID RECEPTOR LIGAND BINDING POCKET BY DEACYLCORTIVAZOL HOMO SAPIENS GLUCOCORTICOID RECEPTOR DEACYLCORTIVAZOL SRC1 NUCLEAR RECEPTOR COACTIVATOR 1 ISOFORM 1 DIMER INTERFACE HORMONE BINDING POCKET CHARGE CLAMP COACTIVATOR ALTERNATIVE INITIATION ALTERNATIVE SPLICING CHROMATIN REGULATOR CYTOPLASM DISEASE MUTATION DNA-BINDING LIPID-BINDING METAL-BINDING NUCLEUS PHOSPHOPROTEIN POLYMORPHISM PSEUDOHERMAPHRODITISM STEROID-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION UBL CONJUGATION ZINC ZINC- FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PROTO- ONCOGENE TRANSFERASE PROTEIN BINDING
Ref.: DOUBLING THE SIZE OF THE GLUCOCORTICOID RECEPTOR LIGAND BINDING POCKET BY DEACYLCORTIVAZOL. MOL.CELL.BIOL. V. 28 1915 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAY A:301;
Valid;
none;
submit data
488.618 C30 H36 N2 O4 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BQD 2.5 Å EC: 2.3.1.48 DOUBLING THE SIZE OF THE GLUCOCORTICOID RECEPTOR LIGAND BINDING POCKET BY DEACYLCORTIVAZOL HOMO SAPIENS GLUCOCORTICOID RECEPTOR DEACYLCORTIVAZOL SRC1 NUCLEAR RECEPTOR COACTIVATOR 1 ISOFORM 1 DIMER INTERFACE HORMONE BINDING POCKET CHARGE CLAMP COACTIVATOR ALTERNATIVE INITIATION ALTERNATIVE SPLICING CHROMATIN REGULATOR CYTOPLASM DISEASE MUTATION DNA-BINDING LIPID-BINDING METAL-BINDING NUCLEUS PHOSPHOPROTEIN POLYMORPHISM PSEUDOHERMAPHRODITISM STEROID-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION UBL CONJUGATION ZINC ZINC- FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PROTO- ONCOGENE TRANSFERASE PROTEIN BINDING
Ref.: DOUBLING THE SIZE OF THE GLUCOCORTICOID RECEPTOR LIGAND BINDING POCKET BY DEACYLCORTIVAZOL. MOL.CELL.BIOL. V. 28 1915 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 2A3I - C0R C21 H30 O4 C[C@]12CCC....
2 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
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: DAY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DAY 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BQD; Ligand: DAY; Similar sites found with APoc: 313
This union binding pocket(no: 1) in the query (biounit: 3bqd.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 2WOR 2AN None
3 4WG0 CHD None
4 5X80 SAL None
5 1UO5 PIH None
6 5V4R MGT None
7 5FUS DAO None
8 1UO4 PIH None
9 5N8V KZZ None
10 4V1F BQ1 None
11 2WG9 OCA None
12 5NNT DPV None
13 1MID LAP None
14 1P0H ACO None
15 1ZEI CRS None
16 5X3R 7Y3 None
17 3KPE TM3 None
18 6A0S NDP 0.784314
19 5X13 HC4 1.06383
20 3WDM ADN 1.17647
21 6D28 NEC 1.56863
22 6BMS POV 1.56863
23 5J32 IPM 1.56863
24 4D4U FUC GAL NAG 1.56863
25 1YKD CMP 1.56863
26 1Q11 TYE 1.56863
27 5N26 73M 1.64835
28 6A56 LAT 1.82927
29 3TL1 JRO 1.88679
30 2HHP FLC 1.96078
31 3ZQE DXC 1.96078
32 4IA6 EIC 1.96078
33 2Q6B HR2 1.96078
34 3O01 DXC 1.96078
35 3F3E LEU 1.96078
36 5GUE GGS 1.96078
37 3RET SAL 1.9802
38 3RET PYR 1.9802
39 1SBR VIB 2
40 3AQT RCO 2.04082
41 5N17 8FK 2.17391
42 5LIA 6XN 2.35294
43 2YIV YIV 2.35294
44 2XN3 ID8 2.35294
45 1NE7 16G 2.35294
46 5XJ7 87O 2.48756
47 4F4S EFO 2.63158
48 2D5X L35 2.73973
49 1FX8 BOG 2.7451
50 4MC3 28U 2.7451
51 4RQL SNE 2.7451
52 4DXJ 0M9 2.7451
53 4N4J HG1 2.7451
54 4OMJ 2TX 2.7451
55 2E3N 6CM 2.7451
56 5DEY 59T 2.7451
57 5OLK DTP 2.7451
58 5UGW GSH 2.85714
59 5M37 9SZ 3.04348
60 5M36 9SZ 3.05677
61 4RW3 TDA 3.13725
62 2BP1 FLC 3.13725
63 3WYJ H78 3.16206
64 3F8C HT1 3.1746
65 5C1M OLC 3.2
66 5LWY OLB 3.36134
67 1NF8 BOG 3.38164
68 3ZPG 5GP 3.52941
69 2UW1 GVM 3.52941
70 3CV2 COA 3.52941
71 4LY9 1YY 3.52941
72 5IUY BOG 3.52941
73 4IGH FMN 3.52941
74 4IGH 1EA 3.52941
75 4IGH ORO 3.52941
76 5CQG 55C 3.52941
77 4LY9 S6P 3.52941
78 4L77 CNL 3.52941
79 1BGQ RDC 3.55556
80 6BR8 6OU 3.57143
81 5MWE TCE 3.7037
82 1DTL BEP 3.72671
83 4RYV ZEA 3.87097
84 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.92157
85 2EG5 XTS 3.92157
86 1SJD NPG 3.92157
87 4MRP GSH 3.92157
88 5NCB JZ3 3.92157
89 4OKD GLC GLC GLC 3.92157
90 4B1X LAB 3.92157
91 1Q8A HCS 3.92157
92 3KP6 SAL 3.97351
93 3K60 ADP 4.03587
94 1Y75 NAG 4.23729
95 5KAU RHQ 4.24242
96 3B6C SDN 4.2735
97 2JHP GUN 4.31373
98 3ETG GTP 4.31373
99 6CHP F0Y 4.34783
100 5CHR 4NC 4.37956
101 5B4B LP5 4.43548
102 3P9T TCL 4.56621
103 3FPF TNA 4.69799
104 3FPF MTA 4.69799
105 1TV5 N8E 4.70588
106 2Q8G AZX 4.70588
107 5C9J DAO 4.70588
108 6F6E PLM 4.70588
109 1YC4 43P 4.70588
110 1T27 PCW 4.70588
111 5A07 GDP 4.70588
112 1J1R ADE 4.70588
113 3U3U EAH 4.72103
114 2UXI G50 4.7619
115 1Q3A NGH 4.84848
116 4WGF HX2 4.87805
117 1WEI ADE 4.88889
118 3KYQ DPV 5.02513
119 3D9F N6C 5.09804
120 3D9F FAD 5.09804
121 1OAA OAA 5.09804
122 1R6N 434 5.21327
123 4B7P 9UN 5.21739
124 5NM7 GLY 5.26316
125 5UC4 83S 5.45455
126 1ZED PNP 5.4902
127 1GNI OLA 5.4902
128 3FXU TSU 5.4902
129 3B99 U51 5.4902
130 1GEG GLC 5.4902
131 1I0B PEL 5.4902
132 3HP9 CF1 5.4902
133 1T0S BML 5.4902
134 1XZ3 ICF 5.74713
135 5CX6 CDP 5.88235
136 3L1N PLM 6.18557
137 5WL1 CUY 6.27451
138 1DKU AP2 6.27451
139 1ZPD CIT 6.27451
140 2HEK GDP 6.27451
141 3LXI CAM 6.27451
142 4WZ8 3W7 6.27451
143 2BCG GER 6.31068
144 2O1V ADP 6.66667
145 6DIO CIT 6.66667
146 2Q2Y MKR 6.66667
147 2Q2Y ADP 6.66667
148 3NB0 G6P 6.66667
149 4E70 N7I 6.66667
150 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6.69456
151 5OCA 9QZ 6.91244
152 3AQA BYH 7.03125
153 3Q8G PEE 7.05882
154 4DI8 0GY 7.05882
155 4DI8 0GZ 7.05882
156 4F4P 0SB 7.05882
157 4UBS DIF 7.05882
158 5U98 1KX 7.05882
159 2YLD CMO 7.08661
160 5W7B MYR 7.0922
161 3WBG 2AN 7.18954
162 5XNA SHV 7.24638
163 4NTO 1PW 7.24638
164 1A05 IPM 7.45098
165 1J78 OLA 7.45098
166 5CX8 TG6 7.45098
167 5TVI MYR 7.6087
168 4BIX ADP 7.71812
169 4QBK 3NZ 7.73196
170 2BHW NEX 7.75862
171 4JWK CTN 7.77202
172 3N7S 3N7 7.82609
173 3GZ9 D32 7.84314
174 1XVB 3BR 7.84314
175 3W5N RAM 7.84314
176 5MZI FYK 7.84314
177 5F5R ANP 7.98319
178 3FUR Z12 8.23529
179 2P4Y C03 8.23529
180 3T03 3T0 8.23529
181 4DDY DN6 8.23529
182 3ET3 ET1 8.23529
183 5TWO 7MV 8.23529
184 5OKL PAM 8.23529
185 4DE3 DN8 8.23529
186 5HWK BEZ 8.33333
187 5LX9 OLB 8.4507
188 3VRV YSD 8.62745
189 1DB1 VDX 8.62745
190 3B9Z CO2 8.62745
191 5XPL 8C9 8.62745
192 2O4J VD4 8.62745
193 3E3U NVC 8.62944
194 2GBB CIT 8.97436
195 4IAE 1DX 8.99471
196 4YV5 SVR 9.01639
197 4NKW PLO 9.01961
198 3EE4 MYR 9.41177
199 4XU6 TDA 9.52381
200 4OGQ 7PH 9.67742
201 4OGQ SQD 9.67742
202 4OGQ UMQ 9.67742
203 5F1R 42O 9.70464
204 2ALG DAO 9.78261
205 3W54 RNB 9.80392
206 5U83 ZN8 9.90566
207 1RL4 BL5 10.1064
208 1HBK MYR 10.1124
209 3SFI 3SF 10.1695
210 6CB2 OLC 10.1961
211 3SP6 IL2 10.1961
212 3NJQ NJQ 10.3627
213 4P3H 25G 10.3627
214 3EYK EYK 10.4651
215 1EWF PC1 10.5882
216 2VWA PTY 10.8911
217 4URX FK1 10.9804
218 6BVK EAV 10.9804
219 6BVM EBV 10.9804
220 2RH1 CLR 10.9804
221 5N18 8HZ 11.0092
222 3L0E G58 11.0672
223 3KFC 61X 11.0672
224 1N4H REA 11.3725
225 6AP8 BNY 11.3725
226 4YSX E23 11.5385
227 5MTE BB2 11.6788
228 1HDC CBO 11.811
229 1NQ7 ARL 11.8852
230 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 11.8852
231 2XRH NIO 12
232 4V2O CLQ 12.1951
233 5ZZB LAB 12.5
234 1N46 PFA 12.9412
235 1UUY PPI 13.1737
236 4URN NOV 13.7778
237 1HG4 LPP 14.1176
238 3G08 FEE 14.1414
239 3BPX SAL 14.1892
240 4O4Z N2O 14.2857
241 2LBD REA 14.902
242 6FX0 E9T 14.902
243 1XAP TTB 14.902
244 4RJD TFP 15.1515
245 5K13 6Q7 15.4472
246 1FCZ 156 16.1702
247 4H07 IPH 16.2338
248 3GF2 SAL 16.4384
249 3KO0 TFP 20.7921
250 4QJR PIZ 21.6327
251 3OKI OKI 22.3176
252 1YUC EPH 22.3529
253 3KMZ EQO 22.3529
254 3JZB 4HY 22.7451
255 1ZDT PEF 22.8216
256 1YMT DR9 23.1707
257 5UNJ RJW 23.2653
258 5LGA 6VH 23.5294
259 5E7V M7E 23.5294
260 4Q0A 4OA 23.5294
261 1YP0 PEF 24.2678
262 1NRL SRL 24.3137
263 3UP3 XCA 25.9259
264 1RDT L79 26.0331
265 1RDT 570 26.0331
266 1FM9 9CR 26.4706
267 1FM9 570 26.4706
268 1DKF BMS 27.0386
269 1DKF OLA 27.0386
270 4M8E 29V 27.2727
271 4POJ 2VP 27.2727
272 1YOK P6L 27.3438
273 1PZL MYR 29.1139
274 3FS1 MYR 30
275 3FAL REA 30.0752
276 3FAL LO2 30.0752
277 4J26 EST 33.75
278 4J24 EST 33.75
279 3OLL EST 33.75
280 2YJD YJD 33.75
281 2Y69 CHD 33.7838
282 2R40 20E 34.1176
283 2R40 EPH 34.1176
284 5W97 CHD 34.2466
285 5Z84 CHD 34.2466
286 5ZCO CHD 34.2466
287 5Z84 PEK 34.2466
288 5ZCO PEK 34.2466
289 2E2R 2OH 34.4262
290 6A5Y 9CR 35.5263
291 6A5Y 9R0 35.5263
292 5WGD EST 40.7843
293 5WGQ EST 40.7843
294 4MGD 27N 40.7843
295 5DXE EST 40.7843
296 5DX3 EST 40.7843
297 5DXG EST 40.7843
298 4MG7 27H 40.7843
299 4MGB XDH 40.7843
300 5HYR EST 40.7843
301 2QZO KN1 40.7843
302 4MG8 27J 40.7843
303 2QA8 GEN 40.7843
304 4TUZ 36J 40.7843
305 4MG9 27K 40.7843
306 4MGA 27L 40.7843
307 2BJ4 OHT 41.2698
308 4TV1 36M 41.4343
309 5AAV GW5 41.6667
310 2QE4 JJ3 42.3387
311 1N83 CLR 46.1538
312 4S15 4D8 46.1538
313 2ATJ BHO 46.1538
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