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Receptor
PDB id Resolution Class Description Source Keywords
5UFS 2.12 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECE LIGAND BINDING DOMAIN IN COMPLEX WITH TRIAMCINOLONE ACETONIC OREGULATOR FRAGMENT UNIDENTIFIED NUCLEAR RECEPTORS GLUCOCORTICOID RECEPTOR LIGAND BINDING DHORMONE RECEPTOR
Ref.: STRUCTURAL ANALYSIS OF THE GLUCOCORTICOID RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH TRIAMCINOLONE ACETONIDE AND A FRAGMENT OF THE ATYPICAL COREGULATO HETERODIMER PARTNER. MOL. PHARMACOL. V. 92 12 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1TA B:301;
A:301;
Valid;
Valid;
none;
none;
Ki = 3.2 nM
434.498 C24 H31 F O6 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UFS 2.12 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECE LIGAND BINDING DOMAIN IN COMPLEX WITH TRIAMCINOLONE ACETONIC OREGULATOR FRAGMENT UNIDENTIFIED NUCLEAR RECEPTORS GLUCOCORTICOID RECEPTOR LIGAND BINDING DHORMONE RECEPTOR
Ref.: STRUCTURAL ANALYSIS OF THE GLUCOCORTICOID RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH TRIAMCINOLONE ACETONIDE AND A FRAGMENT OF THE ATYPICAL COREGULATO HETERODIMER PARTNER. MOL. PHARMACOL. V. 92 12 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[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: 1TA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1TA 1 1
2 DEX 0.6 0.836364
3 3T5 0.514286 0.703125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UFS; Ligand: 1TA; Similar sites found with APoc: 301
This union binding pocket(no: 1) in the query (biounit: 5ufs.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1HBK MYR None
3 1UO5 PIH None
4 4V1F BQ1 None
5 3BPX SAL None
6 3AQT RCO None
7 3WBG 2AN None
8 5NNT DPV None
9 2WG9 OCA None
10 5HZ9 5M8 None
11 3S0E EOL None
12 1UO4 PIH None
13 4R38 RBF None
14 1HBK COA None
15 3KPE TM3 None
16 1BWO LPC None
17 4XCP PLM None
18 1TUK PGM None
19 2RKN LP3 None
20 5EEH P9P None
21 5CSD ACD None
22 4WG0 CHD None
23 1NF8 BOG 0.966184
24 3L1N PLM 1.20968
25 4G86 BNT 1.20968
26 3ZPG 5GP 1.6129
27 4UMJ BFQ 1.6129
28 2BP1 FLC 1.6129
29 1Q7E MET 1.6129
30 5EY0 GTP 1.6129
31 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 1.67364
32 3KP6 SAL 1.98676
33 3CV2 COA 2.01613
34 3ZUY TCH 2.01613
35 5Z3I ADE 2.01613
36 4XDA ADP 2.26537
37 6FA4 D1W 2.31214
38 3O01 DXC 2.41935
39 6CB2 OLC 2.41935
40 5NM7 GLY 2.41935
41 2XN3 ID8 2.41935
42 1DRJ RIP 2.41935
43 3ZQE DXC 2.41935
44 4IA6 EIC 2.41935
45 4CCW VKC 2.41935
46 6D28 NEC 2.41935
47 1UUO BRF 2.41935
48 1UUO ORO 2.41935
49 1UUO FMN 2.41935
50 6A56 LAT 2.43902
51 4DR9 BB2 2.60417
52 4F4S EFO 2.63158
53 2Q8G AZX 2.82258
54 6BVM EBV 2.82258
55 6BVK EAV 2.82258
56 6BVJ EAS 2.82258
57 6BVL EBY 2.82258
58 6BVI EC4 2.82258
59 4DXJ 0M9 2.82258
60 1A05 IPM 2.82258
61 4URX FK1 2.82258
62 5FUS DAO 2.82258
63 5OLK DTP 2.82258
64 2OHV NHL 2.82258
65 4XJ6 GH3 2.82258
66 2RH1 CLR 2.82258
67 3W54 RNB 2.82258
68 5IM3 DTP 2.82258
69 1YKD CMP 2.82258
70 2D5X L35 2.83688
71 3RET PYR 2.9703
72 3RET SAL 2.9703
73 6AYI C3G 3.01508
74 5M37 9SZ 3.04348
75 5EXA 5SO 3.04348
76 5DCH 1YO 3.125
77 4ETZ C2E 3.22581
78 4XNV BUR 3.22581
79 3EE4 MYR 3.22581
80 5CKS GAL 3.22581
81 1NE7 16G 3.22581
82 3V66 D3A 3.22581
83 5MZI FYK 3.22581
84 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.22581
85 4TWP AXI 3.22581
86 2UXI G50 3.33333
87 5XJ7 87O 3.48259
88 1WEI ADE 3.55556
89 2A1L PCW 3.62903
90 6BR9 PGV 3.62903
91 3AI3 SOL 3.62903
92 1VAY AZA 3.62903
93 5KAS PC 3.62903
94 2VWA PTY 3.9604
95 1ZED PNP 4.03226
96 3KAL HGS 4.03226
97 3Q8G PEE 4.03226
98 4MRP GSH 4.03226
99 1RL4 BL5 4.25532
100 1R6N 434 4.2654
101 5MOB A8S 4.31034
102 2Z77 NCA 4.31655
103 5CHR 4NC 4.37956
104 3TDC 0EU 4.43548
105 3ETG GTP 4.43548
106 2IOY RIP 4.43548
107 4DE3 DN8 4.43548
108 5J32 IPM 4.43548
109 1J78 OLA 4.43548
110 5MW4 5JU 4.43548
111 1ZPD CIT 4.43548
112 4D4U FUC GAL NAG 4.43548
113 5AE2 FYC 4.43548
114 5AE2 FAD 4.43548
115 2GBB CIT 4.48718
116 6EK3 OUL 4.52489
117 4EKQ NPO 4.81283
118 3R9C ECL 4.83871
119 3B99 U51 4.83871
120 4RQL SNE 4.83871
121 1TV5 N8E 4.83871
122 1Q3A NGH 4.84848
123 4WGF HX2 4.87805
124 5X3R 7Y3 4.87805
125 1FX8 BOG 5.24194
126 5U97 PIT 5.24194
127 6BR8 6OU 5.24194
128 1F1V DHY 5.24194
129 2WTN FER 5.24194
130 6B5Q PPI CZS 2KY MLY 1XY 5.33333
131 5CX6 CDP 5.64516
132 3VV5 SLZ 5.64516
133 3TL1 JRO 5.66038
134 2UW1 GVM 6.04839
135 2CIX CEJ 6.04839
136 4I3G BGC 6.04839
137 2JC9 ADN 6.04839
138 1JAY F42 6.13208
139 4JGX PLM 6.20155
140 2W9S TOP 6.21118
141 5X80 SAL 6.25
142 5N0L ILE 6.28931
143 3P9T TCL 6.39269
144 1GEG GLC 6.45161
145 4LY9 1YY 6.45161
146 4LY9 S6P 6.45161
147 2BHW NEX 6.46552
148 5N26 CPT 6.59341
149 6EWZ GTP 6.75105
150 6DIO CIT 6.85484
151 4DS8 A8S 6.85484
152 5X13 HC4 6.91489
153 2WOR 2AN 7
154 1LEK GLU GLN TYR LYS PHE TYR SER VAL 7.07071
155 1MT1 AG2 7.07965
156 1N13 AG2 7.07965
157 2YLD CMO 7.08661
158 4K7O EKZ 7.14286
159 2QQD AG2 7.14286
160 2QQC AG2 7.14286
161 4JX1 CAH 7.25806
162 3KYQ DPV 7.53769
163 3N29 NSD 7.66129
164 5GQX GLC GLC GLC GLC 7.66129
165 2BCG GER 7.76699
166 5KZV HCD 7.87402
167 4OR7 25U 7.87879
168 5UC9 MYR 7.9646
169 1SBR VIB 8
170 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 8
171 3GZ9 D32 8.06452
172 1XVB 3BR 8.06452
173 5A1S FLC 8.06452
174 5E58 CPZ 8.06452
175 5C9J DAO 8.08081
176 5WL1 D3D 8.08081
177 4WUJ FMN 8.16327
178 2HHP FLC 8.46774
179 3E3U NVC 8.62944
180 5V4R MGT 8.64198
181 1DTL BEP 8.69565
182 5MTE BB2 8.75912
183 3KDU NKS 8.87097
184 3ET1 ET1 8.87097
185 3FEI CTM 8.87097
186 1K7L 544 8.87097
187 2P54 735 8.87097
188 5HZ5 65X 8.95522
189 4OB1 BUB 9.01288
190 4OB0 PBC 9.01288
191 1XZ3 ICF 9.1954
192 1TZD ADP 9.27419
193 1MQ0 BRD 9.28571
194 2P4Y C03 9.67742
195 3G9E RO7 9.67742
196 3ET3 ET1 9.67742
197 2HFP NSI 9.67742
198 4I90 CHT 9.67742
199 3T03 3T0 9.67742
200 5NI5 8YB 9.67742
201 2PRG BRL 9.67742
202 6AD9 KK4 9.67742
203 2JHP GUN 9.67742
204 4HEE 14R 9.67742
205 4WPF 3SN 9.67742
206 6GK6 MYR 9.67742
207 3NB0 G6P 9.67742
208 1N83 CLR 10.0806
209 5OCA 9QZ 10.084
210 2JAP J01 10.1215
211 3NJQ NJQ 10.3627
212 4O4Z N2O 10.3896
213 1NQ7 ARL 10.6557
214 3HP9 CF1 10.8871
215 4DK7 0KS 10.9312
216 5N18 8HZ 11.0092
217 1QV1 CZH 11.2821
218 1EWF PC1 11.2903
219 5UGW GSH 11.4286
220 5MWE TCE 11.4286
221 3B9Z CO2 12.0968
222 4L77 CNL 12.0968
223 6AP8 BNY 12.0968
224 1DB1 VDX 12.5
225 1XX4 BAM 12.5
226 2O1V ADP 12.5
227 5W7B MYR 12.766
228 5AIP 4HP 13.0137
229 1YC4 43P 13.3065
230 1Y9G FRU 13.3065
231 3JRS A8S 13.4615
232 4BVM PLM 13.5338
233 3IPQ 965 13.7097
234 2CB8 MYA 13.7931
235 3UNG ADP 14.1129
236 4B7P 9UN 14.3478
237 4JWK CTN 15.0259
238 1HG4 LPP 15.3226
239 5UC4 83S 15.4545
240 3KMR EQN 15.7258
241 2LBD REA 15.7258
242 1XAP TTB 15.7258
243 4DM8 REA 15.7258
244 1FCZ 156 16.5957
245 4OGQ 7PH 17.2414
246 4OGQ 2WD 17.2414
247 2ALG DAO 18.4783
248 3RV5 DXC 19.1011
249 1I06 TZL 19.4444
250 4URG C2E 20.3593
251 1YOK P6L 21.7742
252 1ZDU P3A 22.0408
253 5UNJ RJW 22.0408
254 3BEJ MUF 22.2689
255 3OKI OKI 22.3176
256 3DCT 064 22.5532
257 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 22.8571
258 3RUU 37G 23.1441
259 5ICK FEZ 23.1441
260 2Y69 CHD 23.2558
261 4QJR PIZ 23.2653
262 4OIV XX9 23.4513
263 5W97 CHD 23.5294
264 5Z84 CHD 23.5294
265 5ZCO CHD 23.5294
266 5ZCO PGV 23.5294
267 5Z84 PGV 23.5294
268 2DYR PGV 23.5294
269 1ZDT PEF 23.6515
270 1M13 HYF 23.7903
271 1NRL SRL 23.7903
272 5OM2 DXT 25
273 3F8C HT1 26.1905
274 3KO0 TFP 26.7327
275 1FM9 9CR 28.5714
276 1FM9 570 28.5714
277 4RJD TFP 28.7879
278 5M36 9SZ 28.9474
279 1DKF BMS 29.1845
280 1DKF OLA 29.1845
281 4M8E 29V 29.4372
282 4POJ 2VP 29.4372
283 6GMN F4E 29.8077
284 3H0A 9RA 29.8246
285 1PZL MYR 29.9578
286 3FS1 MYR 30.8696
287 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 30.8696
288 2I0G I0G 33.0645
289 1YYE 196 33.0645
290 1U3R 338 34.0249
291 1G2N EPH 35.4839
292 2E2R 2OH 36.0656
293 4V2O CLQ 41.4634
294 3UU7 2OH 43.5484
295 3UUD EST 43.5484
296 2BJ4 OHT 43.5484
297 5AAV GW5 43.5484
298 2QZO KN1 43.5484
299 2QA8 GEN 43.5484
300 3UUA 0CZ 43.5484
301 2QE4 JJ3 43.5484
Pocket No.: 2; Query (leader) PDB : 5UFS; Ligand: 1TA; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 5ufs.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4M0R 644 1.20968
2 3PMD 11A 1.30719
3 6A0S NDP 2.41935
4 3COW 52H 3.62903
5 3LXI CAM 4.03226
6 4B1V LAB 4.03226
7 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 4.96894
8 6F6E PLM 6.85484
9 3MN5 LAB 7.89474
10 4P3H 25G 10.3627
11 1JGS SAL 13.7681
12 4R29 SAM 16.9643
13 3N8K D1X 17.4419
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