Structure of PDB 6l88 Chain C Binding Site BS01

Receptor Information

>6l88 Chain C (length=188) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLSS
FALSWRSYKHTNSQFLMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLL
STIPKDGLKSQAAFEEMRTNYIKELRKMVTKSPNGQSWQRFYQLTKLLDS
MHDLVSDLLEFCFPAMLVEIISDQLPKVGNAKPLYFHR

Ligand information

Ligand ID

E6R

InChI

InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)

InChIKey

NOSNHVJANRODGR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C
CACTVS 3.385	Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O

Formula

C22 H21 F3 N2 O4 S

Name

1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;
esaxerenone

PDB chain

6l88 Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6l88 Crystal structure of the mineralocorticoid receptor ligand-binding domain in complex with a potent and selective nonsteroidal blocker, esaxerenone (CS-3150).
Resolution	3.0 Å
Binding residue (original residue number in PDB)	L769 A773 Q776 W806 S810 A813 R817 K873
Binding residue (residue number reindexed from 1)	L8 A12 Q15 W45 S49 A52 R56 K95
Annotation score	1
Binding affinity	BindingDB: IC50=>1000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6l88, PDBe:6l88, PDBj:6l88
PDBsum	6l88
PubMed	31991486
UniProt	P08235\|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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