Structure of PDB 2aa6 Chain B Binding Site BS01

Receptor Information
>2aa6 Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALVPQLSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNR
LAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKH
TNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTI
MKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTPNNSGQSWQRFYQ
LTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVES
GNAKPLYFH
Ligand information
Ligand IDSTR
InChIInChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyRJKFOVLPORLFTN-LEKSSAKUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)(C)CC4
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
FormulaC21 H30 O2
NamePROGESTERONE
ChEMBLCHEMBL103
DrugBankDB00396
ZINCZINC000004428529
PDB chain2aa6 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2aa6 A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L769 N770 Q776 M807 L810 F829 M845 M852 F941 C942 T945
Binding residue
(residue number reindexed from 1)		L48 N49 Q55 M86 L89 F108 M124 M131 F218 C219 T222
Annotation score4
Binding affinityBindingDB: IC50=14nM,Kd=0.390000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2aa6, PDBe:2aa6, PDBj:2aa6
PDBsum2aa6
PubMed15967794
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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