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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
2 6W9L - TUS C23 H29 N O5 CC1=N[C@@]....
3 6NWK Ki = 20 nM DEX C22 H29 F O5 C[C@@H]1C[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
2 6W9L - TUS C23 H29 N O5 CC1=N[C@@]....
3 6NWK Ki = 20 nM DEX C22 H29 F O5 C[C@@H]1C[....
50% Homology Family (68)
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 6W9M - TUV C22 H28 O4 C[C@@H]1C[....
36 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
37 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
38 5MWY Ki = 100 nM YNU C24 H30 O6 C[C@]12CCC....
39 5MWP Ki = 31.6 nM ECV C20 H18 F N3 O5 CNC(=O)C[C....
40 6GG8 Ki = 0.79 nM EY8 C18 H16 F N3 O6 S c1cc2c(cc1....
41 6GGG Ki = 0.63 nM EYN C24 H26 F N3 O5 CC(C)Cc1cc....
42 6GEV Ki = 1.9 nM EWN C21 H21 F N2 O4 CC(C)C[C@H....
43 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
44 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
45 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
46 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
47 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
48 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
49 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
50 2A3I - C0R C21 H30 O4 C[C@]12CCC....
51 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
52 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
53 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
54 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
55 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
56 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
57 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
58 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
59 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
60 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
61 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
62 6W9L - TUS C23 H29 N O5 CC1=N[C@@]....
63 6NWK Ki = 20 nM DEX C22 H29 F O5 C[C@@H]1C[....
64 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
65 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
66 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
67 4LSJ Ki = 0.268 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
68 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HCY; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HCY 1 1
2 TUA 0.576471 1
3 C0R 0.551724 0.933333
4 AS4 0.544444 0.911111
5 ZK5 0.451613 0.918367
Similar Ligands (3D)
Ligand no: 1; Ligand: HCY; Similar ligands found: 33
No: Ligand Similarity coefficient
1 PDN 0.9942
2 DEX 0.9695
3 1CA 0.9666
4 STR 0.9594
5 PLO 0.9503
6 TUV 0.9481
7 CI2 0.9445
8 3G6 0.9402
9 TUS 0.9238
10 30Q 0.9081
11 1N7 0.9029
12 TES 0.8999
13 FIT 0.8978
14 3T5 0.8959
15 ASD 0.8955
16 DHT 0.8945
17 1TA 0.8937
18 BDT 0.8919
19 ANB 0.8918
20 R18 0.8904
21 FFA 0.8835
22 AND 0.8830
23 NOG 0.8817
24 NDR 0.8793
25 AOI 0.8759
26 5SD 0.8747
27 AOM 0.8745
28 8W5 0.8730
29 AOX 0.8725
30 CA4 0.8684
31 ANO 0.8655
32 SNL 0.8579
33 4OA 0.8552
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: 12
This union binding pocket(no: 1) in the query (biounit: 6nwk.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6K3N CW6 39.2071
2 4TV1 36M 42.9719
3 4TV1 36M 42.9719
4 3UU7 2OH 42.9719
5 3UUD EST 42.9719
6 3UUD EST 42.9719
7 3UUD EST 42.9719
8 3UUD EST 42.9719
9 3UU7 2OH 42.9719
10 3UU7 2OH 42.9719
11 3UUA 0CZ 42.9719
12 2QA8 GEN 42.9719
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