Structure of PDB 2aax Chain B Binding Site BS01

Receptor Information

>2aax Chain B (length=257) Species: 9606 (Homo sapiens)

LVPQLSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRL
AGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHT
NSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIM
KVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTNNSGQSWQRFYQLT
KLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGN
AKPLYFH

Ligand information

• Ligand ID: PDN
• InChI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-15,18,22,25-26H,3-4,6,8,10H2,1-2H3/b17-11-/t14-,15-,18+,19-,20-,21-/m0/s1
• InChIKey: WZTZVUUYKIOIRV-LMZHSBCYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC12CC(=O)C3C(C1CCC2(C(=CO)O)O)CCC4=CC(=O)C=CC34C
  CACTVS 3.341: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)\C(O)=C\O
  OpenEye OEToolkits 1.5.0: C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)O)O)CCC4=CC(=O)C=C[C@]34C
  ACDLabs 10.04: O=C2CC4(C(C3CCC1=CC(=O)C=CC1(C)C23)CCC4(O)C(\O)=C\O)C
  CACTVS 3.341: C[C]12CC(=O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(O)=CO
• Formula: C21 H26 O5
• Name: 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE;
  PREDNISONE;
  1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRIONE;
  1-CORTISONE;
  DEHYDROCORTISONE
• ZINC: ZINC000118913122
• PDB chain: 2aax Chain B Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2aax A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): L769 N770 A773 Q776 M807 L810 F829 M845 M852 C942 T945
• Binding residue (residue number reindexed from 1): L47 N48 A51 Q54 M85 L88 F107 M123 M130 C217 T220
• Annotation score: 1

External links

• PDB: RCSB:2aax, PDBe:2aax, PDBj:2aax
• PDBsum: 2aax
• PubMed: 15967794
• UniProt: P08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)