Structure of PDB 5fnq Chain A Binding Site BS01

Receptor Information

>5fnq Chain A (length=290) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGL
LYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDG
HIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLY
AVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAG
GYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYD
GHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC

Ligand information

Ligand ID

S0W

InChI

InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)

InChIKey

BBSLOKZINKEUCR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1CCC(=O)O)Cl
CACTVS 3.385	OC(=O)CCc1ccc(Cl)cc1

Formula

C9 H9 Cl O2

Name

3-(4-CHLOROPHENYL)PROPANOIC ACID

PDB chain

5fnq 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	5fnq 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	1.91 Å
Binding residue (original residue number in PDB)	R415 G462 R483 S508 G509 A556
Binding residue (residue number reindexed from 1)	R92 G139 R160 S185 G186 A233
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=3.00,IC50>1000uM

Enzymatic activity

Enzyme Commision number

External links

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

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