Receptor
PDB id Resolution Class Description Source Keywords
6NWL 1.6 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECEPTOR 2 LIGAND DOMAIN IN COMPLEX WITH HYDROCORTISONE AND PGC1A COREGULATOR HOMO SAPIENS GLUCOCORTICOID RECEPTOR; AGONIST; COACTIVATOR HORMONE
Ref.: FIRST HIGH-RESOLUTION CRYSTAL STRUCTURES OF THE GLUCOCORTICOID RECEPTOR LIGAND-BINDING DOMAIN-PEROX PROLIFERATOR-ACTIVATEDGAMMACOACTIVATOR 1-ALPHACOMPL ENDOGENOUS AND SYNTHETIC GLUCOCORTICOIDS. MOL.PHARMACOL. V. 96 408 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HCY A:301;
Valid;
none;
Ki = 43 nM
362.46 C21 H30 O5 C[C@]...
TLA A:304;
Invalid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
EPE A:305;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
GOL A:302;
A:307;
A:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SCN A:306;
A:308;
Invalid;
Invalid;
none;
none;
submit data
58.082 C N S C(#N)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NWK 1.65 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECEPTOR 2 LIGAND DOMAIN IN COMPLEX WITH DEXAMETHASONE AND PGC1A COREGULATOR HOMO SAPIENS GLUCOCORTICOID RECEPTOR; AGONIST; COACTIVATOR HORMONE
Ref.: FIRST HIGH-RESOLUTION CRYSTAL STRUCTURES OF THE GLUCOCORTICOID RECEPTOR LIGAND-BINDING DOMAIN-PEROX PROLIFERATOR-ACTIVATEDGAMMACOACTIVATOR 1-ALPHACOMPL ENDOGENOUS AND SYNTHETIC GLUCOCORTICOIDS. MOL.PHARMACOL. V. 96 408 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 families.
1 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
2 6NWK Ki = 20 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 221 families.
1 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
2 6NWK Ki = 20 nM DEX C22 H29 F O5 C[C@@H]1C[....
50% Homology Family (66)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 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 6GG8 Ki = 0.79 nM EY8 C18 H16 F N3 O6 S c1cc2c(cc1....
40 6GGG Ki = 0.63 nM EYN C24 H26 F N3 O5 CC(C)Cc1cc....
41 6GEV Ki = 1.9 nM EWN C21 H21 F N2 O4 CC(C)C[C@H....
42 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
43 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
44 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
45 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
46 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
47 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
48 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
49 2A3I - C0R C21 H30 O4 C[C@]12CCC....
50 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
51 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
52 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
53 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
54 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
55 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
56 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
57 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
58 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
59 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
60 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
61 6NWK Ki = 20 nM DEX C22 H29 F O5 C[C@@H]1C[....
62 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
63 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
64 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
65 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
66 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HCY; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HCY 1 1
2 C0R 0.551724 0.933333
3 AS4 0.544444 0.911111
4 ZK5 0.451613 0.918367
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NWK; Ligand: DEX; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 6nwk.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3UU7 2OH 42.9719
2 3UUD EST 42.9719
3 3UUD EST 42.9719
4 3UUD EST 42.9719
5 3UUD EST 42.9719
6 3UU7 2OH 42.9719
7 3UU7 2OH 42.9719
8 3UUA 0CZ 42.9719
9 2QA8 GEN 42.9719
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