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Receptor
PDB id Resolution Class Description Source Keywords
4E2J 2.5 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECE LIGAND BINDING DOMAIN IN COMPLEX WITH MOMETASONE FUROATE ANC OACTIVATOR FRAGMENT SYNTHETIC CONSTRUCT NUCLEAR RECEPTOR LIGAND BINDING DOMAIN GLUCOCORTICOID RECEPSTEROID BINDING PROTEIN HORMONE-HORMONE ACTIVATOR COMPLEX
Ref.: DECIPHERING MODERN GLUCOCORTICOID CROSS-PHARMACOLOG ANCESTRAL CORTICOSTEROID RECEPTORS. J.BIOL.CHEM. V. 287 16267 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT B:302;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
GOL A:301;
B:303;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MOF A:302;
B:301;
Valid;
Valid;
none;
none;
submit data
521.429 C27 H30 Cl2 O6 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E2J 2.5 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECE LIGAND BINDING DOMAIN IN COMPLEX WITH MOMETASONE FUROATE ANC OACTIVATOR FRAGMENT SYNTHETIC CONSTRUCT NUCLEAR RECEPTOR LIGAND BINDING DOMAIN GLUCOCORTICOID RECEPSTEROID BINDING PROTEIN HORMONE-HORMONE ACTIVATOR COMPLEX
Ref.: DECIPHERING MODERN GLUCOCORTICOID CROSS-PHARMACOLOG ANCESTRAL CORTICOSTEROID RECEPTORS. J.BIOL.CHEM. V. 287 16267 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
2 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
3 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
4 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
5 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
6 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
7 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
8 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
9 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
10 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
11 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
12 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
13 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
14 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
15 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
16 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
17 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
18 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[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: MOF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MOF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4E2J; Ligand: MOF; Similar sites found with APoc: 298
This union binding pocket(no: 1) in the query (biounit: 4e2j.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1HBK MYR None
3 5NNT DPV None
4 1UO5 PIH None
5 4V1F BQ1 None
6 3AQT RCO None
7 3WBG 2AN None
8 5CSD ACD None
9 1HBK COA None
10 1UO4 PIH None
11 4R38 RBF None
12 1NBU PH2 None
13 5HZ9 5M8 None
14 2QZT PLM None
15 3T50 FMN None
16 2Z6D FMN None
17 4OAS 2SW None
18 1NF8 BOG 0.966184
19 3L1N PLM 1.2
20 2Z9I GLY ALA THR VAL 1.2
21 4G86 BNT 1.2
22 5HWK BEZ 1.25
23 3PMD 11A 1.30719
24 2BP1 FLC 1.6
25 5EY0 GTP 1.6
26 1Q7E MET 1.6
27 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 1.67364
28 3KP6 SAL 1.98676
29 3P2H MTA 1.99005
30 3ZPG 5GP 2
31 3KC1 2T6 2
32 2OZ5 7XY 2
33 1XON PIL 2
34 3X01 AMP 2
35 5OCG 9R5 2.1164
36 6FA4 D1W 2.31214
37 3O01 DXC 2.4
38 6CB2 OLC 2.4
39 3ZQE DXC 2.4
40 2XN3 ID8 2.4
41 1UUO ORO 2.4
42 1UUO FMN 2.4
43 6D28 NEC 2.4
44 5YB7 ORN 2.4
45 6A56 LAT 2.43902
46 4F4S EFO 2.63158
47 2Q8G AZX 2.8
48 2OHV NHL 2.8
49 1A05 IPM 2.8
50 5FUS DAO 2.8
51 1YKD CMP 2.8
52 5OLK DTP 2.8
53 3H4Z GLC GLC 2.8
54 5IM3 DTP 2.8
55 2RH1 CLR 2.8
56 3W54 RNB 2.8
57 5B25 4QJ 2.8
58 4DXJ 0M9 2.8
59 2V95 HCY 2.8
60 2CDC XYS 2.8
61 2D5X L35 2.83688
62 3GYT DL4 2.86885
63 3RET SAL 2.9703
64 3RET PYR 2.9703
65 6AYH C3G 2.98507
66 6AYI C3G 3.01508
67 2F7A BEZ 3.01724
68 5M37 9SZ 3.04348
69 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.2
70 5CKS GAL 3.2
71 4ETZ C2E 3.2
72 3EE4 MYR 3.2
73 2NW9 FT6 3.2
74 3V66 D3A 3.2
75 5MZI FYK 3.2
76 2UXI G50 3.33333
77 5XJ7 87O 3.48259
78 1WEI ADE 3.55556
79 2A1L PCW 3.6
80 1VAY AZA 3.6
81 3FXU TSU 3.6
82 3COW 52H 3.6
83 3WBZ ATP 3.6
84 4DS8 A8S 3.82775
85 2Z6C FMN 3.87597
86 2VWA PTY 3.9604
87 1ZED PNP 4
88 3Q8G PEE 4
89 3LXI CAM 4
90 4MRP GSH 4
91 3KAL HGS 4
92 5Z1N PEF 4.16667
93 1RL4 BL5 4.25532
94 1R6N 434 4.2654
95 5MOB A8S 4.31034
96 2Z77 NCA 4.31655
97 5CHR 4NC 4.37956
98 4DE3 DN8 4.4
99 5J32 IPM 4.4
100 1J78 OLA 4.4
101 1ZPD CIT 4.4
102 3ETG GTP 4.4
103 5LIA 6XN 4.4
104 5AE2 FAD 4.4
105 5AE2 FYC 4.4
106 4X8D AVI 4.4
107 3E85 BSU 4.43038
108 2GBB CIT 4.48718
109 6EK3 OUL 4.52489
110 4AIA ADK 4.78723
111 3B99 U51 4.8
112 1TV5 N8E 4.8
113 3R9C ECL 4.8
114 2PX6 DH9 4.8
115 1XMY ROL 4.8
116 4EKQ NPO 4.81283
117 1Q3A NGH 4.84848
118 4WGF HX2 4.87805
119 5X3R 7Y3 4.87805
120 2BYC FMN 5.10949
121 1FX8 BOG 5.2
122 3NB0 G6P 5.2
123 6BR8 6OU 5.2
124 3GFZ FMN 5.2
125 6B5Q PPI CZS 2KY MLY 1XY 5.33333
126 1N9L FMN 5.50459
127 1BWO LPC 5.55556
128 5CX6 CDP 5.6
129 4V3I ASP LEU THR ARG PRO 5.6
130 1DMH MCT 5.6
131 6H8S FSZ 5.6
132 1DRJ RIP 5.6
133 4K10 NI9 5.6
134 3TL1 JRO 5.66038
135 2UW1 GVM 6
136 2CIX CEJ 6
137 3D9F FAD 6
138 3D9F N6C 6
139 4EUO ABU 6
140 1JAY F42 6.13208
141 3NMV PYV 6.17978
142 4JGX PLM 6.20155
143 5X80 SAL 6.25
144 5N0L ILE 6.28931
145 1GEG GLC 6.4
146 2BHW NEX 6.46552
147 2RKN LP3 6.49351
148 4AZP A9M 6.52174
149 5Y02 HBX 6.54206
150 6DIO CIT 6.8
151 6F6E PLM 6.8
152 2ZCQ B65 6.8
153 5X13 HC4 6.91489
154 2WOR 2AN 7
155 1LEK GLU GLN TYR LYS PHE TYR SER VAL 7.07071
156 1MT1 AG2 7.07965
157 1N13 AG2 7.07965
158 2YLD CMO 7.08661
159 2QQD AG2 7.14286
160 4K7O EKZ 7.14286
161 2QQC AG2 7.14286
162 3KYQ DPV 7.53769
163 5XQL C2E 7.6
164 3HYW DCQ 7.6
165 2IOY RIP 7.6
166 3VSV XYP 7.6
167 2BCG GER 7.76699
168 3MN5 LAB 7.89474
169 3GZ9 D32 8
170 1SBR VIB 8
171 1XVB 3BR 8
172 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 8
173 3KV5 OGA 8
174 5C9J DAO 8.08081
175 4WUJ FMN 8.16327
176 4OIC A8S 8.21256
177 1RV1 IMZ 8.23529
178 2QM9 TDZ 8.3871
179 2JC9 ADN 8.4
180 4HIA FMN 8.52273
181 3E3U NVC 8.62944
182 5V4R MGT 8.64198
183 5TVI MYR 8.69565
184 1DTL BEP 8.69565
185 5MTE BB2 8.75912
186 3KDU NKS 8.8
187 3ET1 ET1 8.8
188 2P54 735 8.8
189 1K7L 544 8.8
190 4FHT DHB 8.9172
191 5HZ5 65X 8.95522
192 4OB1 BUB 9.01288
193 4OB0 PBC 9.01288
194 1XZ3 ICF 9.1954
195 3JRX S1A 9.2
196 2P4Y C03 9.6
197 2HFP NSI 9.6
198 3G9E RO7 9.6
199 3ET3 ET1 9.6
200 6AD9 KK4 9.6
201 2PRG BRL 9.6
202 3T03 3T0 9.6
203 2JHP GUN 9.6
204 5NI5 8YB 9.6
205 4WPF 3SN 9.6
206 4HEE 14R 9.6
207 4I90 CHT 9.6
208 6GK6 MYR 9.6
209 1MFI FHC 9.64912
210 1N83 CLR 10
211 5OCA 9QZ 10.084
212 3NJQ NJQ 10.3627
213 4P3H 25G 10.3627
214 4O4Z N2O 10.3896
215 1N4H REA 10.4
216 1NQ7 ARL 10.6557
217 3HP9 CF1 10.8
218 3ZKN WZV 10.8597
219 5N18 8HZ 11.0092
220 1EWF PC1 11.2
221 5UGW GSH 11.4286
222 5MWE TCE 11.4286
223 3B9Z CO2 12
224 1DB1 VDX 12.4
225 1XX4 BAM 12.4
226 2O1V ADP 12.4
227 3ZOA ACR 12.4
228 5W7B MYR 12.766
229 2ALG DAO 13.0435
230 1YC4 43P 13.2
231 1X0P FAD 13.2867
232 3IPQ 965 13.6
233 1JGS SAL 13.7681
234 2CB8 MYA 13.7931
235 3JRS A8S 13.9423
236 3KDJ A8S 14.3564
237 4JWK CTN 15.0259
238 1HG4 LPP 15.2
239 5UC4 83S 15.4545
240 3KMR EQN 15.6
241 1XAP TTB 15.6
242 2LBD REA 15.6
243 4DM8 REA 15.6
244 2Z7I 742 16
245 1FCZ 156 16.5957
246 4R29 SAM 16.9643
247 4OGQ 2WD 17.2414
248 4OGQ 7PH 17.2414
249 3RV5 DXC 19.1011
250 4URG C2E 20.3593
251 1YUC EPH 21.6
252 5UNJ RJW 22.0408
253 3BEJ MUF 22.2689
254 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 22.8571
255 2Y69 CHD 23.2558
256 4OIV XX9 23.4513
257 5W97 CHD 23.5294
258 5Z84 CHD 23.5294
259 5ZCO CHD 23.5294
260 5ZCO PGV 23.5294
261 5Z84 PGV 23.5294
262 1YMT DR9 23.5772
263 1M13 HYF 23.6
264 1NRL SRL 23.6
265 1YP0 PEF 23.8494
266 5OM2 DXT 25
267 3F8C HT1 26.1905
268 3KO0 TFP 26.7327
269 1FM9 9CR 28.5714
270 1FM9 570 28.5714
271 4RJD TFP 28.7879
272 5M36 9SZ 28.9474
273 1DKF BMS 29.1845
274 1DKF OLA 29.1845
275 4M8E 29V 29.4372
276 4POJ 2VP 29.4372
277 4QJR PIZ 29.7959
278 6GMN F4E 29.8077
279 3H0A 9RA 29.8246
280 1PZL MYR 29.9578
281 3FS1 MYR 30.8696
282 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 30.8696
283 1YYE 196 32.8
284 2I0G I0G 32.8
285 1U3R 338 34.0249
286 1G2N EPH 35.2
287 5NM7 GLY 41.6667
288 5U97 PIT 41.6667
289 6AP8 BNY 41.6667
290 1SQL GUN 42.4658
291 3UUA 0CZ 43.2
292 3UU7 2OH 43.2
293 3UUD EST 43.2
294 2BJ4 OHT 43.2
295 2QZO KN1 43.2
296 2QA8 GEN 43.2
297 5AAV GW5 43.2
298 2QE4 JJ3 43.5484
299 2E2R 2OH 50
Pocket No.: 2; Query (leader) PDB : 4E2J; Ligand: MOF; Similar sites found with APoc: 86
This union binding pocket(no: 2) in the query (biounit: 4e2j.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3BPX SAL None
2 5OO5 UUA None
3 5UWA 8ND 0.985222
4 3CV2 COA 2
5 5IUY BOG 2
6 1UUO BRF 2.4
7 5NGL NOJ BGC 2.4
8 4IA6 EIC 2.4
9 3F3E LEU 2.4
10 5OSW DIU 2.8
11 4OMJ 2TX 2.8
12 2DUA OXL 2.8
13 4IFP MAL 2.8
14 1Y4C GLC GLC 2.8
15 3WYJ H78 2.8
16 5XVH TLA 2.8
17 5L8L ADP 2.8
18 5DEY 59T 2.8
19 5NWI TYR PHE SER SEP ASN 2.8
20 5DCH 1YO 3.125
21 1NE7 16G 3.2
22 2Q2Y ADP 3.2
23 2Q2Y MKR 3.2
24 1M3U KPL 3.2
25 4XNV BUR 3.2
26 5HUA FK5 3.47826
27 3G58 988 3.6
28 3WCA FPS 3.6
29 3JQM GTP 3.82166
30 4B1V LAB 4
31 5I0U DCY 4
32 2W3L DRO 4.16667
33 3TDC 0EU 4.4
34 1T27 PCW 4.4
35 3LLI FAD 4.4
36 1BGQ RDC 4.44444
37 6FOF LAT 4.59184
38 4RQL SNE 4.8
39 1GJW GLC 4.8
40 5KAU RHQ 5.2
41 6BR8 PGV 5.2
42 2WTN FER 5.2
43 4A01 2PN 5.6
44 3VV5 SLZ 5.6
45 5OHJ 9VE 5.6
46 4JZX 476 5.6
47 3PB9 1BN 6
48 4Y9J UCC 6
49 1SO2 666 6
50 5BVS EIC 6.06061
51 3R1V AZB 6.29921
52 3E8T UQ8 6.36364
53 3P9T TCL 6.39269
54 1TW4 CHD 6.4
55 3S5W ONH 6.4
56 4LAX FK5 6.4
57 2BHW XAT 6.46552
58 4XR8 MAL 6.62252
59 3L9R L9R 6.8
60 5ZZO FLC 6.96517
61 1U1J MET 7.2
62 5XNA SHV 7.24638
63 5XJD 87L 7.72727
64 5TPV TYD 7.84314
65 5E58 CPZ 8
66 5LNW RP5 8
67 1ZOY UQ1 8.4
68 4YMU ARG 8.63636
69 5HWC FK5 9.56522
70 4NKW PLO 10.4
71 5BVT PAM 11.194
72 4L77 CNL 12
73 5N17 8FK 13.0435
74 4BVM PLM 13.5338
75 4BVM VCA 13.5338
76 4B7P 9UN 14.3478
77 2YI0 YI0 14.4105
78 4BIX ADP 16.8
79 1LT3 GAL BGC 17.4757
80 1LTI GAL 17.4757
81 3D78 NBB 18.4874
82 6FS8 E4Z 19.0244
83 1I06 TZL 19.4444
84 1T0S BML 19.7674
85 5V03 658 20.8054
86 3H0A D30 29.8246
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