Structure of PDB 3wfg Chain A Binding Site BS01

Receptor Information

>3wfg Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWA
KVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLV
FNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKD
GLKSQAAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTKLLDSMHDL
VSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNVKPLYFHR

Ligand information

Ligand ID

WFG

InChI

InChI=1S/C19H14FNO4/c1-10-17(12-4-7-15-14(8-12)21-16(22)9-24-15)18(19(23)25-10)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1

InChIKey

FLUKKJOWQPEDIT-JTQLQIEISA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@H]1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4
OpenEye OEToolkits 1.7.6	CC1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4
ACDLabs 12.01	Fc4ccc(C=3C(=O)OC(C=3c2cc1c(OCC(=O)N1)cc2)C)cc4
CACTVS 3.385	C[CH]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4
CACTVS 3.385	C[C@@H]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4

Formula

C19 H14 F N O4

Name

6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one

PDB chain

3wfg Chain A 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	3wfg Design, synthesis, and structure-activity relationships of dihydrofuran-2-one and dihydropyrrol-2-one derivatives as novel benzoxazin-3-one-based mineralocorticoid receptor antagonists.
Resolution	1.4 Å
Binding residue (original residue number in PDB)	L769 N770 A773 M807 L814 F829 M845 M852 L938 F941 C942 T945
Binding residue (residue number reindexed from 1)	L35 N36 A39 M73 L80 F95 M111 M118 L204 F207 C208 T211
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.92,IC50=120nM BindingDB: IC50=120nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3wfg, PDBe:3wfg, PDBj:3wfg
PDBsum	3wfg
PubMed	23958516
UniProt	P08235\|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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