Structure of PDB 7c60 Chain A Binding Site BS02

Receptor Information

>7c60 Chain A (length=297) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VPRGSHMVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLA
GCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRI
GVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVA
VLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLH
NCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKI
YVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC

Ligand information

Ligand ID

NF3

InChI

InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-

InChIKey

XLYMOEINVGRTEX-ARJAWSKDSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCOC(=O)C=CC(O)=O
OpenEye OEToolkits 2.0.7	CCOC(=O)C=CC(=O)O
OpenEye OEToolkits 2.0.7	CCOC(=O)/C=C\C(=O)O
CACTVS 3.385	CCOC(=O)\C=C/C(O)=O

Formula

C6 H8 O4

Name

(~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid

PDB chain

7c60 Chain A Residue 803 [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	7c60 Structural insights into the multiple binding modes of Dimethyl Fumarate (DMF) and its analogs to the Kelch domain of Keap1.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	Y525 Q530 S555 Y572
Binding residue (residue number reindexed from 1)	Y209 Q214 S239 Y256
Annotation score	1
Binding affinity	MOAD: Kd=27nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7c60, PDBe:7c60, PDBj:7c60
PDBsum	7c60
PubMed	32672401
UniProt	Q9Z2X8\|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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