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 | Deoxycorticosterone | Ligand Info | |||
| Canonical SMILES | CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C | ||||
| InChI | 1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 | ||||
| InChIKey | ZESRJSPZRDMNHY-YFWFAHHUSA-N | ||||
| PubChem Compound ID | 6166 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2AA7 Mineralocorticoid Receptor with Bound Deoxycorticosterone | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSTISRALTP
736 SPVMVLENIE746 PEIVYAGYDS756 SKPDTAENLL766 STLNRLAGKQ776 MIQVVKWAKV 786 LPGFKNLPLE796 DQITLIQYSW806 MSLSSFALSW816 RSYKHTNSQF826 LYFAPDLVFN 836 EEKMHQSAMY846 ELCQGMHQIS856 LQFVRLQLTF866 EEYTIMKVLL876 LLSTIPKDGL 886 KSQAAFEEMR896 TNYIKELRKM906 VTKSGQSWQR920 FYQLTKLLDS930 MHDLVSDLLE 940 FCFYTFRESH950 ALKVEFPAML960 VEIISDQLPK970 VESGNAKPLY980 FHR |
|||||
|
|
LEU766
3.936
LEU769
3.635
ASN770
3.100
LEU772
3.807
ALA773
3.593
GLN776
2.923
TRP806
4.001
MET807
3.845
SER810
3.519
SER811
3.954
LEU814
4.060
|
|||||
| PDB ID: 2ABI Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone | ||||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | Yes | [2] |
| PDB Sequence |
SPVMVLENIE
746 PEIVYAGTAE763 NLLSTLNRLA773 GKQMIQVVKW783 AKVLPGFKNL793 PLEDQITLIQ 803 YSWMCLSSFA813 LSWRSYKHTN823 SQFLYFAPDL833 VFNEEKMHQS843 AMYELCQGMH 853 QISLQFVRLQ863 LTFEEYTIMK873 VLLLLSTIPK883 DGLKSQAAFE893 EMRTNYIKEL 903 RKMVTWQRFY922 QLTKLLDSMH932 DLVSDLLEFC942 FYTFRESHAL952 KVEFPAMLVE 962 IISDQLPKVE972 SGNAKPLYFH982
|
|||||
|
|
LEU766
3.848
LEU769
3.594
ASN770
2.843
LEU772
3.960
ALA773
3.665
GLN776
3.065
TRP806
3.711
MET807
3.442
SER810
3.495
SER811
4.134
LEU814
3.901
|
|||||
| PDB ID: 1Y9R Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone and harboring the S810L mutation responsible for a severe form of hypertension | ||||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [3] |
| PDB Sequence |
SPVMVLENIE
746 PEIVYAGYDS756 SKPDTAENLL766 STLNRLAGKQ776 MIQVVKWAKV786 LPGFKNLPLE 796 DQITLIQYSW806 MCLLSFALSW816 RSYKHTNSQF826 LYFAPDLVFN836 EEKMHQSAMY 846 ELCQGMHQIS856 LQFVRLQLTF866 EEYTIMKVLL876 LLSTIPKDGL886 KSQAAFEEMR 896 TNYIKELRKM906 VTSWQRFYQL924 TKLLDSMHDL934 VSDLLEFCFY944 TFRESHALKV 954 EFPAMLVEII964 SDQLPKVESG974 NAKPLYFHR
|
|||||
|
|
LEU766
3.856
LEU769
3.431
ASN770
3.131
LEU772
3.475
ALA773
3.437
GLN776
3.159
TRP806
4.573
MET807
3.354
LEU810
3.442
SER811
4.076
LEU814
3.069
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone | ||||
| REF 3 | Crystal structure of a mutant mineralocorticoid receptor responsible for hypertension. Nat Struct Mol Biol. 2005 Jun;12(6):554-5. | ||||
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