5WHO

Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-oxo-4H-1-benzopyran-2-carboxylic acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	B, A	Kelch-like ECH-associated protein 1	polymer	336	36899.2	2	UniProt (Q14145) Pfam (PF01344) In PDB	Homo sapiens (Human)	Cytosolic inhibitor of Nrf2,INrf2,Kelch-like protein 19
2	B, A	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
3	A	4-oxo-4H-1-benzopyran-2-carboxylic acid	non-polymer		190.2	1	Chemie (AO7)
4		water	water		18.0	155	Chemie (HOH)

Sequence modifications

B, A: 312 - 624 (UniProt: Q14145)

PDB	External Database	Details
Met 289	-	initiating methionine
Gly 290	-	expression tag
Ser 291	-	expression tag
Ser 292	-	expression tag
His 293	-	expression tag
His 294	-	expression tag
His 295	-	expression tag
His 296	-	expression tag
His 297	-	expression tag
His 298	-	expression tag
Ser 299	-	expression tag
Ser 300	-	expression tag
Gly 301	-	expression tag
Gly 302	-	expression tag
Glu 303	-	expression tag
Asn 304	-	expression tag
Leu 305	-	expression tag
Tyr 306	-	expression tag
Phe 307	-	expression tag
Gln 308	-	expression tag
Gly 309	-	expression tag
His 310	-	expression tag
Met 311	-	expression tag
Ser 319	Cys 319	engineered mutation
Ala 540	Glu 540	engineered mutation
Ala 542	Glu 542	engineered mutation
Ser 613	Cys 613	engineered mutation
Ser 622	Cys 622	engineered mutation
Ser 624	Cys 624	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	73798.4
Non-Polymers*	Number of molecules	5
	Total formula weight	574.4
All*	Total formula weight	74372.8

*Water molecules are not included.