Structure of PDB 2oax Chain E Binding Site BS01

Receptor Information
>2oax Chain E (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVL
PGFKNLPLEDQITLIQYSWMCLLSFALSWRSYKHTNSQFLYFAPDLVFNE
EKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLK
SQAAFEEMRTNYIKELRKMVQRFYQLTKLLDSMHDLVSDLLEFCFYTFRE
SHALKVEFPAMLVEIISDQLPKVESGNAKPLYFH
Ligand information
Ligand IDSNL
InChIInChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
InChIKeyLXMSZDCAJNLERA-ZHYRCANASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)S[CH]1CC2=CC(=O)CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]45CCC(=O)O5)[CH]13
CACTVS 3.341CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13
ACDLabs 10.04O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1(C)C2CC3)CC4)C)CC5
OpenEye OEToolkits 1.5.0CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C
OpenEye OEToolkits 1.5.0CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
FormulaC24 H32 O4 S
NameSPIRONOLACTONE;
17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID;
GAMMA-LACTONE ACETATE
ChEMBLCHEMBL1393
DrugBankDB00421
ZINCZINC000003861599
PDB chain2oax Chain E Residue 5001 [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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PDB2oax Structural basis of spirolactone recognition by the mineralocorticoid receptor
Resolution2.29 Å
Binding residue
(original residue number in PDB)		L766 L769 N770 L772 Q776 M807 L810 L814 F829 M845 M852 L938 F941 C942 F956
Binding residue
(residue number reindexed from 1)		L29 L32 N33 L35 Q39 M70 L73 L77 F92 M108 M115 L190 F193 C194 F208
Annotation score1
Binding affinityBindingDB: IC50=11nM,Ki=2.323nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2oax, PDBe:2oax, PDBj:2oax
PDBsum2oax
PubMed17569793
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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