4N1B

STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C	Kelch-like ECH-associated protein 1	polymer	300	33009.8	3	UniProt (Q14145) Pfam (PF01344) In PDB	Homo sapiens (human)	Cytosolic inhibitor of Nrf2, INrf2, Kelch-like protein 19
2	A, B, C	(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid	non-polymer		432.5	3	Chemie (2FS)
3	B, C	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
4		water	water		18.0	28	Chemie (HOH)

Sequence modifications

A, B, C: 321 - 611 (UniProt: Q14145)

PDB	External Database	Details
Met 318	-	EXPRESSION TAG
Gly 319	-	EXPRESSION TAG
His 320	-	EXPRESSION TAG
Asp 354	Arg 354	ENGINEERED MUTATION
Leu 610	Met 610	CONFLICT
His 612	-	EXPRESSION TAG
His 613	-	EXPRESSION TAG
His 614	-	EXPRESSION TAG
His 615	-	EXPRESSION TAG
His 616	-	EXPRESSION TAG
His 617	-	EXPRESSION TAG

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	99029.4
Non-Polymers*	Number of molecules	5
	Total formula weight	1415.6
All*	Total formula weight	100445.0

*Water molecules are not included.