Structure of PDB 2aa2 Chain A Binding Site BS01

Receptor Information

>2aa2 Chain A (length=252) Species: 9606 (Homo sapiens)

LSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQ
MIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHTNSQF
LYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLL
LLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTSGQSWQRFYQLTKLLDSM
HDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYF
HR

Ligand information

• Ligand ID: AS4
• InChI: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
• InChIKey: PQSUYGKTWSAVDQ-ZVIOFETBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O
  OpenEye OEToolkits 1.5.0: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O
  CACTVS 3.341: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O
  ACDLabs 10.04: O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C
  CACTVS 3.341: C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C=O
• Formula: C21 H28 O5
• Name: ALDOSTERONE;
  (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
• ChEMBL: CHEMBL273453
• DrugBank: DB04630
• ZINC: ZINC000003833824
• PDB chain: 2aa2 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2aa2 A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): L766 L769 N770 Q776 M807 S810 F829 M845 M852 F941 C942 T945
• Binding residue (residue number reindexed from 1): L40 L43 N44 Q50 M81 S84 F103 M119 M126 F210 C211 T214
• Annotation score: 4
• Binding affinity: BindingDB: IC50=0.305000nM,EC50=0.180000nM,Kd=0.500000nM

External links

• PDB: RCSB:2aa2, PDBe:2aa2, PDBj:2aa2
• PDBsum: 2aa2
• PubMed: 15967794
• UniProt: P08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)