Structure of PDB 2abi Chain B Binding Site BS01

Receptor Information

>2abi Chain B (length=234) Species: 9606 (Homo sapiens)

SPVMVLENIEPEIVYAGYDDTAENLLSTLNRLAGKQMIQVVKWAKVLPGF
KNLPLEDQITLIQYSWMCLSSFALSWRSYKHTNSQFLYFAPDLVFNEEKM
HQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQA
AFEEMRTNYIKELRKMVTSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRE
SHALKVEFPAMLVEIISDQLPKVESGNAKPLYFH

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: 2abi Chain B Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2abi Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone
• Resolution: 2.33 Å
• Binding residue (original residue number in PDB): L769 N770 A773 Q776 M807 S810 F829 M852 C942 T945
• Binding residue (residue number reindexed from 1): L29 N30 A33 Q36 M67 S70 F89 M112 C194 T197
• Annotation score: 4

External links

• PDB: RCSB:2abi, PDBe:2abi, PDBj:2abi
• PDBsum: 2abi
• UniProt: P08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)