Structure of PDB 5fzj Chain A Binding Site BS01

Receptor Information

>5fzj Chain A (length=289) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDG
HTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC

Ligand information

Ligand ID

75K

InChI

InChI=1S/C8H7NO3/c1-4-3-6-7(8(10)11-4)9-5(2)12-6/h3H,1-2H3

InChIKey

ZJAOWOARDLUNKM-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC1=Cc2oc(C)nc2C(=O)O1
OpenEye OEToolkits 1.7.6	Cc1nc2c(o1)C=C(OC2=O)C

Formula

C8 H7 N O3

Name

2,6-DIMETHYL-4H-PYRANO[3,4-D][1,3]OXAZOL-4-ONE

PDB chain

5fzj Chain A Residue 1614 [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	5fzj Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
Resolution	2.01 Å
Binding residue (original residue number in PDB)	Y525 Q530 S555
Binding residue (residue number reindexed from 1)	Y201 Q206 S231
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5fzj, PDBe:5fzj, PDBj:5fzj
PDBsum	5fzj
PubMed	27031670
UniProt	Q9Z2X8\|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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