6HKQ

Human GPX4 in complex with covalent Inhibitor ML162 (S enantiomer)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Phospholipid hydroperoxide glutathione peroxidase	polymer	176	20366.2	1	UniProt (P36969) Pfam (PF00255) In PDB	Homo sapiens (human)	PHGPx,Glutathione peroxidase 4,GSHPx-4
2	A	(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide	non-polymer		477.4	1	Chemie (G9N)
3	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	A	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
6		water	water		18.0	227	Chemie (HOH)

Sequence modifications

A: 1 - 170 (UniProt: P36969)

PDB	External Database	Details
Ser 66	Cys 66	engineered mutation
His 171	-	expression tag
His 172	-	expression tag
His 173	-	expression tag
His 174	-	expression tag
His 175	-	expression tag
His 176	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	20366.2
Non-Polymers*	Number of molecules	5
	Total formula weight	791.8
All*	Total formula weight	21158.0

*Water molecules are not included.