Receptor
PDB id Resolution Class Description Source Keywords
4UDA 2.03 Å NON-ENZYME: SIGNAL_HORMONE MR IN COMPLEX WITH DEXAMETHASONE 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
DEX A:1985;
Valid;
none;
Ki = 6.3 nM
392.461 C22 H29 F O5 C[C@@...
GOL A:1984;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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 263 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 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[....
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: DEX; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DEX 1 1
2 3T5 0.776471 0.793103
3 1TA 0.6 0.836364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UDB; Ligand: CV7; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 4udb.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.0002149 0.46141 None
2 1OLM VTQ 0.003446 0.40137 1.83824
3 3Q8G PEE 0.01712 0.40423 2.20588
4 5LIA 6XN 0.02566 0.40348 2.57353
5 5AE2 FYC 0.03108 0.40245 2.94118
6 5AE2 FAD 0.03108 0.40245 2.94118
7 5UWA 8ND 0.004908 0.40702 2.95567
8 1EWF PC1 0.004574 0.41877 3.30882
9 3V66 D3A 0.009304 0.40563 3.30882
10 5HZ5 65X 0.003721 0.40761 3.73134
11 2XXP DSL 0.01144 0.42066 4.41176
12 5CSD ACD 0.006276 0.4119 5.03145
13 3WBG 2AN 0.0124 0.40784 5.22876
14 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.02346 0.40466 6.06061
15 2A1L PCW 0.006047 0.41653 6.2963
16 1TV5 N8E 0.004651 0.45839 6.61765
17 5L2J 70E 0.02579 0.40338 7.14286
18 5L2J 6UL 0.02525 0.40261 7.14286
19 3R9V DXC 0.02882 0.4076 7.35294
20 3ET3 ET1 0.00006623 0.45464 7.87671
21 3T03 3T0 0.0006687 0.40167 8.09859
22 2HFP NSI 0.002002 0.41111 8.15603
23 2P4Y C03 0.00007969 0.50396 8.30325
24 3G9E RO7 0.00008935 0.48315 8.48709
25 2PRG BRL 0.00002335 0.45541 8.48709
26 1YOK P6L 0.0000008208 0.57139 10.9375
27 1NQ7 ARL 0.001935 0.40147 11.0656
28 1ZDU P3A 0.00002956 0.49072 11.4286
29 5UNJ RJW 0.0000615 0.44307 11.4286
30 1M13 HYF 0.000429 0.45198 17.2794
31 1NRL SRL 0.001411 0.40891 17.2794
32 2LBD REA 0.0001027 0.46705 21.3483
33 1XAP TTB 0.00003974 0.46433 22.0974
34 4DM8 REA 0.00007629 0.46399 22.0974
35 3KMR EQN 0.00003667 0.46078 22.5564
36 4QJR PIZ 0.00002367 0.4946 24.0816
37 1FCZ 156 0.00006182 0.47161 24.2553
38 1ZDT PEF 0.000006506 0.51926 24.4813
39 3KDU NKS 0.0001359 0.49177 26.1029
40 1K7L 544 0.0008626 0.43177 26.1029
41 3ET1 ET1 0.000184 0.431 26.1029
42 1DB1 VDX 0.0001635 0.47077 26.2548
43 3FEI CTM 0.0006644 0.43098 26.5918
44 2P54 735 0.002482 0.41329 26.5918
45 4DK7 0KS 0.00004328 0.50629 28.3401
46 1YYE 196 0.0000000004975 0.59987 29.4776
47 1YP0 PEF 0.00001252 0.49387 29.7071
48 3BEJ MUF 0.0000107 0.49541 30.6723
49 1YMT DR9 0.00003316 0.49254 30.8943
50 3DCT 064 0.00002943 0.48877 31.0638
51 1PZL MYR 0.000003117 0.49657 31.2236
52 3RUU 37G 0.00002325 0.49881 31.8777
53 5ICK FEZ 0.0002486 0.43344 31.8777
54 2QZO KN1 0.00000000008952 0.65816 32.1705
55 2QA8 GEN 0.00000000009036 0.62118 32.1705
56 3FS1 MYR 0.00000467 0.48395 32.1739
57 2E2R 2OH 0.00008311 0.52143 32.377
58 1G2N EPH 0.0002037 0.45142 32.5758
59 5AAV GW5 0.000000007369 0.68594 32.9365
60 2BJ4 OHT 0.00000000008498 0.66877 32.9365
61 3UUD EST 0.00000000001882 0.6401 33.0677
62 3UUA 0CZ 0.000000001303 0.56119 33.0677
63 3UU7 2OH 0.0000000005281 0.53936 33.0677
64 2QE4 JJ3 0.000000005801 0.68615 33.4677
65 1HG4 LPP 0.00001708 0.50231 35.2941
66 1FBY REA 0.0000009999 0.54215 35.5649
67 1FM9 9CR 0.00000001442 0.59158 35.7143
68 1FM9 570 0.0005451 0.44622 35.7143
69 4OIV XX9 0.004768 0.41697 35.8407
70 1DKF BMS 0.000004126 0.51156 36.4807
71 1DKF OLA 0.0000009348 0.49546 36.4807
72 4POJ 2VP 0.00000001466 0.61441 36.7965
73 4M8E 29V 0.00000003793 0.59168 36.7965
74 2I0G I0G 0.000000002311 0.70208 36.965
75 3H0A 9RA 0.0000001125 0.55356 37.2807
76 1XIU REA 0.002866 0.42742 37.8261
77 1U3R 338 0.000000000092 0.64912 39.4191
78 1N83 CLR 0.0008089 0.43118 40
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