7P5P

Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Kelch-like ECH-associated protein 1	polymer	321	35251.4	1	UniProt (Q9Z2X8) Pfam (PF01344) In PDB	Mus musculus (Mouse)	Cytosolic inhibitor of Nrf2,INrf2
2	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
3	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	A	5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid	non-polymer		538.6	1	Chemie (5RB)
5		water	water		18.0	335	Chemie (HOH)

Sequence modifications

A: 322 - 624 (UniProt: Q9Z2X8)

PDB	External Database	Details
Met 304	-	initiating methionine
Gly 305	-	expression tag
Ser 306	-	expression tag
Ser 307	-	expression tag
His 308	-	expression tag
His 309	-	expression tag
His 310	-	expression tag
His 311	-	expression tag
His 312	-	expression tag
His 313	-	expression tag
Ser 314	-	expression tag
Ser 315	-	expression tag
Gly 316	-	expression tag
Leu 317	-	expression tag
Val 318	-	expression tag
Pro 319	-	expression tag
Arg 320	-	expression tag
Gly 321	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	35251.4
Non-Polymers*	Number of molecules	3
	Total formula weight	670.2
All*	Total formula weight	35921.5

*Water molecules are not included.