Structure of PDB 2aa5 Chain B Binding Site BS01

Receptor Information
>2aa5 Chain B (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPQLSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRL
AGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHT
NSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIM
KVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVNSGQSWQRFYQLTKL
LDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAK
PLYFH
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 chain2aa5 Chain B Residue 302 [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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PDB2aa5 A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L769 N770 A773 Q776 M807 S810 F829 M845 F941 C942
Binding residue
(residue number reindexed from 1)		L47 N48 A51 Q54 M85 S88 F107 M123 F214 C215
Annotation score4
Binding affinityBindingDB: IC50=14nM,Kd=0.390000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2aa5, PDBe:2aa5, PDBj:2aa5
PDBsum2aa5
PubMed15967794
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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