Structure of PDB 1ya3 Chain B Binding Site BS01

Receptor Information
>1ya3 Chain B (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVMVLENIEPEIVYADTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLP
LEDQITLIQYSWMCLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSA
MYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEE
MRTNYIKELRKMVTSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHAL
KVEFPAMLVEIISDQLPKVESGNAKPLYFH
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 chain1ya3 Chain B Residue 2001 [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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PDB1ya3 Crystal structure of a mutant mineralocorticoid receptor responsible for hypertension
Resolution2.34 Å
Binding residue
(original residue number in PDB)		L766 L769 N770 Q776 L810 L814 F829 M845 M852 F941 C942 T945
Binding residue
(residue number reindexed from 1)		L22 L25 N26 Q32 L66 L70 F85 M101 M108 F189 C190 T193
Annotation score4
Binding affinityBindingDB: IC50=14nM,Kd=0.390000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1ya3, PDBe:1ya3, PDBj:1ya3
PDBsum1ya3
PubMed15908963
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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