Structure of PDB 5mwy Chain A Binding Site BS02

Receptor Information

>5mwy Chain A (length=244) Species: 9606 (Homo sapiens)

YFSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWA
KVLPGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHTNSQFLYFAPDLV
FNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKD
GLKSQAAFEEMRTNYIKELRKMVTGQSWQRFYQLTKLLDSMHDLVSDLLE
FCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK

Ligand information

• Ligand ID: YNU
• InChI: InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
• InChIKey: JUKPWJGBANNWMW-VWBFHTRKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC
  CACTVS 3.385: COC(=O)[CH]1CC2=CC(=O)CC[C]2(C)[C]34O[CH]3C[C]5(C)[CH](CC[C]56CCC(=O)O6)[CH]14
  OpenEye OEToolkits 2.0.6: CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC
  CACTVS 3.385: COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@@H]3C[C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)[C@H]14
• Formula: C24 H30 O6
• Name: eplerenone
• ChEMBL: CHEMBL1095097
• DrugBank: DB00700
• ZINC: ZINC000003985982
• PDB chain: 5mwy Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mwy Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): L766 L769 N770 Q776 W806 M807 S810 L814 F829 M845 M852 L938 F941 C942 T945 F956
• Binding residue (residue number reindexed from 1): L32 L35 N36 Q42 W72 M73 S76 L80 F95 M111 M118 L198 F201 C202 T205 F216
• Annotation score: 1
• Binding affinity: MOAD: Ki=100nM
  PDBbind-CN: -logKd/Ki=7.00,Ki=100nM
  BindingDB: IC50=122nM,EC50=100nM,Ki=126nM

External links

• PDB: RCSB:5mwy, PDBe:5mwy, PDBj:5mwy
• PDBsum: 5mwy
• PubMed: 29474466
• UniProt: P08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)