Structure of PDB 3wff Chain A Binding Site BS01

Receptor Information
>3wff Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQ
MIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQF
LYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLL
LLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTK
LLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNV
KPLYFHRK
Ligand information
Ligand IDWFF
InChIInChI=1S/C18H11F2NO4/c19-10-2-3-11(13(20)6-10)17-12(7-25-18(17)23)9-1-4-15-14(5-9)21-16(22)8-24-15/h1-6H,7-8H2,(H,21,22)
InChIKeyYDHMBCOVDPWSQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 1.7.6c1cc2c(cc1C3=C(C(=O)OC3)c4ccc(cc4F)F)NC(=O)CO2
ACDLabs 12.01Fc4ccc(C=3C(=O)OCC=3c2cc1NC(=O)COc1cc2)c(F)c4
FormulaC18 H11 F2 N O4
Name6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
ChEMBLCHEMBL2419303
DrugBank
ZINCZINC000095920792
PDB chain3wff Chain A Residue 1001 [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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PDB3wff Design, synthesis, and structure-activity relationships of dihydrofuran-2-one and dihydropyrrol-2-one derivatives as novel benzoxazin-3-one-based mineralocorticoid receptor antagonists.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		N770 A773 M807 S811 L814 F829 M845 M852 L938 F941 C942 T945
Binding residue
(residue number reindexed from 1)		N44 A47 M81 S85 L88 F103 M119 M126 L212 F215 C216 T219
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.18,IC50=660nM
BindingDB: IC50=660nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3wff, PDBe:3wff, PDBj:3wff
PDBsum3wff
PubMed23958516
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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