Structure of PDB 1y9r Chain A Binding Site BS01

Receptor Information

>1y9r Chain A (length=239) Species: 9606 (Homo sapiens)

SPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKV
LPGFKNLPLEDQITLIQYSWMCLLSFALSWRSYKHTNSQFLYFAPDLVFN
EEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGL
KSQAAFEEMRTNYIKELRKMVTSWQRFYQLTKLLDSMHDLVSDLLEFCFY
TFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHR

Ligand information

• Ligand ID: 1CA
• InChI: 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
• SMILES:
  ACDLabs 10.04: O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4
  CACTVS 3.341: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
  CACTVS 3.341: C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
  OpenEye OEToolkits 1.5.0: CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
• Formula: C21 H30 O3
• Name: DESOXYCORTICOSTERONE;
  4-PREGNEN-21-OL-3,20-DIONE;
  DOC;
  21-HYDROXYPROGESTERONE
• ChEMBL: CHEMBL1498
• ZINC: ZINC000003833823
• PDB chain: 1y9r Chain A Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1y9r Crystal structure of a mutant mineralocorticoid receptor responsible for hypertension
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): L769 N770 L772 Q776 M807 L810 L814 R817 M845 M852 F941 C942 T945
• Binding residue (residue number reindexed from 1): L33 N34 L36 Q40 M71 L74 L78 R81 M109 M116 F197 C198 T201
• Annotation score: 4

External links

• PDB: RCSB:1y9r, PDBe:1y9r, PDBj:1y9r
• PDBsum: 1y9r
• PubMed: 15908963
• UniProt: P08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)