4H80

Crystal structure of human ALDH3A1 with its isozyme selective inhibitor - N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide

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, D, E... (A, B, C, D, E...)	Aldehyde dehydrogenase, dimeric NADP-preferring	polymer	469	52245.7	8	UniProt (P30838) Pfam (PF00171) Pfam (PF05893)	Homo sapiens (human)	ALDHIII, Aldehyde dehydrogenase 3, Aldehyde dehydrogenase family 3 member A1
2	I, J, K, L, M... (A, B, C, D, E...)	N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide	non-polymer		349.4	8	Chemie (04T)
3	Q, R, S, T, U... (A, B, C, D, E...)	water	water		18.0	219	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H: 0 - 452 (UniProt: P30838)

PDB	External Database	Details
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Leu -7	-	expression tag
Val -6	-	expression tag
Pro -5	-	expression tag
Arg -4	-	expression tag
Gly -3	-	expression tag
Ser -2	-	expression tag
His -1	-	expression tag
Ala 133	Ser 134	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	417965.9
Non-Polymers*	Number of molecules	8
	Total formula weight	2794.9
All*	Total formula weight	420760.8

*Water molecules are not included.