Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T72168 | Target Info | |||
| Target Name | Mineralocorticoid receptor (MR) | ||||
| Synonyms | Nuclear receptor subfamily 3 group C member 2; Mineralocorticoid receptor; MLR; MCR; Inner ear mineralocorticoid receptor; Delta | ||||
| Target Type | Successful Target | ||||
| Gene Name | NR3C2 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Spironolactone | Ligand Info | |||
| Canonical SMILES | CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C | ||||
| InChI | 1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 | ||||
| InChIKey | LXMSZDCAJNLERA-ZHYRCANASA-N | ||||
| PubChem Compound ID | 5833 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3VHU Mineralocorticoid receptor ligand-binding domain with spironolactone | ||||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [1] |
| PDB Sequence |
STISRALTPS
737 PVMVLENIEP747 EIVYAGYDSS757 KPDTAENLLS767 TLNRLAGKQM777 IQVVKWAKVL 787 PGFKNLPLED797 QITLIQYSWM807 SLLSFALSWR817 SYKHTNSQFL827 YFAPDLVFNE 837 EKMHQSAMYE847 LCQGMHQISL857 QFVRLQLTFE867 EYTIMKVLLL877 LSTIPKDGLK 887 SQAAFEEMRT897 NYIKELRKMV907 TGQSWQRFYQ923 LTKLLDSMHD933 LVSDLLEFCF 943 YTFRESHALK953 VEFPAMLVEI963 ISDQLPKVES973 GNAKPLYFH
|
|||||
|
|
LEU766
3.643
LEU769
3.673
ASN770
3.218
LEU772
3.980
ALA773
3.653
GLN776
3.213
TRP806
4.118
MET807
3.527
LEU810
3.598
SER811
3.810
LEU814
3.836
ARG817
2.879
|
|||||
| PDB ID: 2AB2 Mineralocorticoid Receptor Double Mutant with Bound Spironolactone | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [2] |
| PDB Sequence |
LVPQLSTISR
732 ALTPSPVMVL742 ENIEPEIVYA752 GYDSSKPDTA762 ENLLSTLNRL772 AGKQMIQVVK 782 WAKVLPGFKN792 LPLEDQITLI802 QYSWMSLLSF812 ALSWRSYKHT822 NSQFLYFAPD 832 LVFNEEKMHQ842 SAMYELCQGM852 HQISLQFVRL862 QLTFEEYTIM872 KVLLLLSTIP 882 KDGLKSQAAF892 EEMRTNYIKE902 LRKMVTKCNN913 SGQSWQRFYQ923 LTKLLDSMHD 933 LVSDLLEFCF943 YTFRESHALK953 VEFPAMLVEI963 ISDQLPKVES973 GNAKPLYFH |
|||||
|
|
LEU766
3.522
LEU769
2.861
ASN770
3.261
LEU772
3.993
ALA773
3.676
GLN776
3.147
TRP806
4.213
MET807
3.676
LEU810
3.534
SER811
4.227
LEU814
3.890
ARG817
2.761
|
|||||
| PDB ID: 2OAX Crystal structure of the S810L mutant mineralocorticoid receptor associated with SC9420 | ||||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [3] |
| PDB Sequence |
PVMVLENIEP
747 EIVYAGYDSD760 TAENLLSTLN770 RLAGKQMIQV780 VKWAKVLPGF790 KNLPLEDQIT 800 LIQYSWMCLL810 SFALSWRSYK820 HTNSQFLYFA830 PDLVFNEEKM840 HQSAMYELCQ 850 GMHQISLQFV860 RLQLTFEEYT870 IMKVLLLLST880 IPKDGLKSQA890 AFEEMRTNYI 900 KELRKMVTWQ919 RFYQLTKLLD929 SMHDLVSDLL939 EFCFYTFRES949 HALKVEFPAM 959 LVEIISDQLP969 KVESGNAKPL979 YFH
|
|||||
|
|
LEU766
3.654
LEU769
3.564
ASN770
3.098
LEU772
3.781
ALA773
3.752
GLN776
3.328
TRP806
3.931
MET807
3.549
LEU810
3.419
SER811
4.161
LEU814
3.620
ARG817
2.730
LEU827
4.327
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Identification of benzoxazin-3-one derivatives as novel, potent, and selective nonsteroidal mineralocorticoid receptor antagonists. J Med Chem. 2011 Dec 22;54(24):8616-31. | ||||
| REF 2 | A ligand-mediated hydrogen bond network required for the activation of the mineralocorticoid receptor. J Biol Chem. 2005 Sep 2;280(35):31283-93. | ||||
| REF 3 | Structural basis of spirolactone recognition by the mineralocorticoid receptor. Mol Pharmacol. 2007 Sep;72(3):563-71. | ||||
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