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 43 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 30 families.
1 2A3I - C0R C21 H30 O4 C[C@]12CCC....
2 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
38 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
39 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
40 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
41 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
42 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
43 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
44 2A3I - C0R C21 H30 O4 C[C@]12CCC....
45 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
46 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
47 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
48 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
49 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
50 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
51 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
52 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
53 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
54 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: 183
This union binding pocket(no: 1) in the query (biounit: 3bqd.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WOR 2AN 0.0005058 0.50131 None
2 1UO5 PIH 0.002777 0.46996 None
3 5V4R MGT 0.002212 0.45932 None
4 5FUS DAO 0.002292 0.44182 None
5 5N8V KZZ 0.005581 0.4325 None
6 2WG9 OCA 0.01265 0.4192 None
7 1QY8 RDI 0.001071 0.44792 1.56863
8 2OHV NHL 0.002995 0.44603 1.56863
9 5J32 IPM 0.01528 0.4169 1.56863
10 4D4U FUC GAL NAG 0.02462 0.40489 1.56863
11 1Q11 TYE 0.02878 0.40072 1.56863
12 3TL1 JRO 0.01353 0.41769 1.88679
13 2HHP FLC 0.0002779 0.47243 1.96078
14 3ZQE DXC 0.006731 0.43852 1.96078
15 4IA6 EIC 0.01443 0.42177 1.96078
16 3O01 DXC 0.02273 0.40941 1.96078
17 3RET PYR 0.006785 0.41532 1.9802
18 3RET SAL 0.006785 0.41532 1.9802
19 1SBR VIB 0.0007476 0.48233 2
20 3AQT RCO 0.008313 0.43269 2.04082
21 5N17 8FK 0.02528 0.40537 2.17391
22 2YIV YIV 0.03116 0.41153 2.35294
23 4F4S EFO 0.01465 0.41591 2.63158
24 4MC3 28U 0.007476 0.43098 2.7451
25 4RQL SNE 0.00751 0.42604 2.7451
26 5UGW GSH 0.0056 0.4397 2.85714
27 4RW3 TDA 0.02203 0.41678 3.13725
28 2BP1 FLC 0.01178 0.41462 3.13725
29 1NF8 BOG 0.0001565 0.52934 3.38164
30 3ZPG 5GP 0.002714 0.46708 3.52941
31 3CV2 COA 0.005621 0.44673 3.52941
32 5CQG 55C 0.02739 0.40968 3.52941
33 5MWE TCE 0.008297 0.42865 3.7037
34 1DTL BEP 0.004731 0.42684 3.72671
35 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01003 0.44275 3.92157
36 2EG5 XTS 0.008013 0.41593 3.92157
37 4B1Y LAB 0.01802 0.40694 3.92157
38 4MRP GSH 0.01502 0.40595 3.92157
39 4OKD GLC GLC GLC 0.02692 0.40524 3.92157
40 4B1X LAB 0.02045 0.40416 3.92157
41 1Q8A HCS 0.02896 0.40117 3.92157
42 3KP6 SAL 0.01512 0.42717 3.97351
43 3K60 ADP 0.0289 0.40062 4.03587
44 1Y75 NAG 0.02303 0.40156 4.23729
45 2JHP GUN 0.003656 0.45814 4.31373
46 5CHR 4NC 0.01782 0.41484 4.37956
47 3P9T TCL 0.0117 0.4121 4.56621
48 1YC4 43P 0.0007336 0.46535 4.70588
49 1TV5 N8E 0.004212 0.44379 4.70588
50 2Q8H TF4 0.01732 0.41157 4.70588
51 5A07 GDP 0.02013 0.40053 4.70588
52 1J1R ADE 0.03279 0.4004 4.70588
53 3U3U EAH 0.005937 0.40692 4.72103
54 3KYQ DPV 0.00275 0.4533 5.02513
55 3B99 U51 0.001421 0.45169 5.4902
56 1GEG GLC 0.01509 0.41612 5.4902
57 1I0B PEL 0.01941 0.41367 5.4902
58 3HP9 CF1 0.03447 0.4041 5.4902
59 1XZ3 ICF 0.007139 0.4309 5.74713
60 2JC9 ADN 0.01388 0.41712 5.88235
61 4UY1 TJM 0.01578 0.40573 6.10687
62 3L1N PLM 0.01092 0.42251 6.18557
63 1DKU AP2 0.01723 0.4236 6.27451
64 1ZPD CIT 0.01865 0.41922 6.27451
65 3LXI CAM 0.02108 0.40903 6.27451
66 2Q2Y ADP 0.005108 0.42468 6.66667
67 2Q2Y MKR 0.004836 0.42468 6.66667
68 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.02813 0.40633 6.69456
69 5OCA 9QZ 0.00005064 0.56983 6.91244
70 3AQA BYH 0.01383 0.41451 7.03125
71 3Q8G PEE 0.005935 0.43341 7.05882
72 4DI8 0GY 0.008066 0.41182 7.05882
73 4DI8 0GZ 0.008066 0.41182 7.05882
74 4UBS DIF 0.03396 0.40033 7.05882
75 2YLD CMO 0.03362 0.40369 7.08661
76 3WBG 2AN 0.009437 0.40496 7.18954
77 5XNA SHV 0.01003 0.42727 7.24638
78 1A05 IPM 0.01259 0.42028 7.45098
79 1J78 OLA 0.01109 0.41516 7.45098
80 5CX8 TG6 0.03092 0.40276 7.45098
81 5TVI MYR 0.008364 0.41911 7.6087
82 4BIX ADP 0.01402 0.4169 7.71812
83 4QBK 3NZ 0.01116 0.4131 7.73196
84 4JWK CTN 0.0245 0.40338 7.77202
85 3N7S 3N7 0.03003 0.40824 7.82609
86 1XVB 3BR 0.0007295 0.4709 7.84314
87 5F5R ANP 0.008276 0.42392 7.98319
88 5TWO 7MV 0.0001769 0.46853 8.23529
89 3ET3 ET1 0.0001789 0.46832 8.23529
90 3T03 3T0 0.0004745 0.42395 8.23529
91 4HEE 14R 0.005691 0.40435 8.23529
92 5HWK BEZ 0.004365 0.44466 8.33333
93 5LX9 OLB 0.007242 0.414 8.4507
94 1DB1 VDX 0.000399 0.46635 8.62745
95 3B9Z CO2 0.02745 0.4181 8.62745
96 2O4J VD4 0.0007827 0.41159 8.62745
97 3E3U NVC 0.01196 0.40384 8.62944
98 2GBB CIT 0.01042 0.41891 8.97436
99 4NKW PLO 0.007799 0.40873 9.01961
100 3EE4 MYR 0.001565 0.42454 9.41177
101 2ALG DAO 0.01715 0.41147 9.78261
102 3W54 RNB 0.01294 0.40225 9.80392
103 5U83 ZN8 0.02181 0.40697 9.90566
104 1RL4 BL5 0.005414 0.43297 10.1064
105 3SP6 IL2 0.0007426 0.44618 10.1961
106 2NPA MMB 0.003282 0.40021 10.1961
107 4P3H 25G 0.002242 0.42532 10.3627
108 3EYK EYK 0.01425 0.4386 10.4651
109 2VWA PTY 0.01305 0.423 10.8911
110 4URX FK1 0.004266 0.45531 10.9804
111 5N18 8HZ 0.007743 0.42907 11.0092
112 3L0E G58 0.00001723 0.46997 11.0672
113 3KFC 61X 0.00002157 0.4391 11.0672
114 1N4H REA 0.002227 0.41308 11.3725
115 4YSX E23 0.0237 0.40509 11.5385
116 1NQ7 ARL 0.001412 0.43014 11.8852
117 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.02209 0.40248 11.8852
118 2XRH NIO 0.04374 0.40098 12
119 1N46 PFA 0.00003707 0.4636 12.9412
120 1UUY PPI 0.0004599 0.42143 13.1737
121 4URN NOV 0.03044 0.40013 13.7778
122 1HG4 LPP 0.0003637 0.42029 14.1176
123 3BPX SAL 0.02218 0.40919 14.1892
124 1XAP TTB 0.0001089 0.47749 14.902
125 2LBD REA 0.00004349 0.4681 14.902
126 4RJD TFP 0.006708 0.43384 15.1515
127 5K13 6Q7 0.00003399 0.49387 15.4472
128 1FCZ 156 0.00005713 0.47046 16.1702
129 3KO0 TFP 0.0009185 0.47725 20.7921
130 4QJR PIZ 0.000008684 0.48524 21.6327
131 1YUC EPH 0.00003418 0.47064 22.3529
132 3KMZ EQO 0.0001286 0.43835 22.3529
133 3JZB 4HY 0.00002097 0.46035 22.7451
134 1ZDT PEF 0.00003756 0.45503 22.8216
135 1YMT DR9 0.00001621 0.52008 23.1707
136 5UNJ RJW 0.00005239 0.5074 23.2653
137 1ZDU P3A 0.0006137 0.4178 23.2653
138 4Q0A 4OA 0.002711 0.42174 23.5294
139 5E7V M7E 0.0003302 0.41631 23.5294
140 5LGA 6VH 0.0001893 0.40517 23.5294
141 1YP0 PEF 0.00004872 0.47939 24.2678
142 1NRL SRL 0.00597 0.40346 24.3137
143 1RDT L79 0.000001848 0.5528 26.0331
144 1RDT 570 0.001795 0.40542 26.0331
145 1FBY REA 0.000002724 0.52106 26.3598
146 1FM9 9CR 0.0000001582 0.5982 26.4706
147 1DKF OLA 0.0000008468 0.5966 27.0386
148 1DKF BMS 0.000007492 0.51241 27.0386
149 4M8E 29V 0.0000003687 0.56484 27.2727
150 4POJ 2VP 0.0000003952 0.55311 27.2727
151 1YOK P6L 0.000005212 0.43911 27.3438
152 1PZL MYR 0.00006629 0.49713 29.1139
153 3FS1 MYR 0.0000892 0.49691 30
154 3FAL REA 0.000008541 0.55001 30.0752
155 3FAL LO2 0.000009202 0.45609 30.0752
156 2PJL 047 0.005039 0.40334 32.7935
157 4J26 EST 0.0000001227 0.64485 33.75
158 4J24 EST 0.000000196 0.63518 33.75
159 3OLL EST 0.00000008116 0.63489 33.75
160 2YJD YJD 0.0000001197 0.62723 33.75
161 2R40 20E 0.00008795 0.4572 34.1176
162 1G2N EPH 0.001927 0.40972 34.1176
163 2R40 EPH 0.0008769 0.40273 34.1176
164 2E2R 2OH 0.00000003572 0.5085 34.4262
165 4MGA 27L 0.000000001074 0.80952 40.7843
166 4MGB XDH 0.000000006676 0.67452 40.7843
167 4MGD 27N 0.00000002334 0.669 40.7843
168 4MG7 27H 0.00000001013 0.66649 40.7843
169 4MG9 27K 0.0000002149 0.66394 40.7843
170 5HYR EST 0.00000003321 0.66189 40.7843
171 5DXE EST 0.00000003471 0.661 40.7843
172 5DX3 EST 0.00000006408 0.65825 40.7843
173 5DXG EST 0.0000001232 0.64476 40.7843
174 4MG8 27J 0.00000009255 0.64123 40.7843
175 2QA8 GEN 0.0000001564 0.63065 40.7843
176 4TUZ 36J 0.0000005365 0.61439 40.7843
177 2QZO KN1 0.0000003295 0.59183 40.7843
178 2BJ4 OHT 0.00000004178 0.6228 41.2698
179 4TV1 36M 0.000000005073 0.74737 41.4343
180 2QE4 JJ3 0.00000002401 0.43516 42.3387
181 4S15 4D8 0.002037 0.41976 46.1538
182 2ATJ BHO 0.01962 0.40764 46.1538
183 1N83 CLR 0.002321 0.40187 46.1538
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