4L1O

Crystal structure of human ALDH3A1 with inhibitor 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1H-indole-2,3-dione

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Aldehyde dehydrogenase	polymer	469	52245.7	2	UniProt (P30838) Pfam (PF00171) Pfam (PF05893)	Homo sapiens (human)	ALDHIII, Aldehyde dehydrogenase 3, Aldehyde dehydrogenase family 3 member A1
2	C, G (A, B)	(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one	non-polymer		381.4	2	Chemie (1VL)
3	D, E, H, I (A, B)	POTASSIUM ION	non-polymer		39.1	4	Chemie (K)
4	F, J (A, B)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
5	K, L (A, B)	water	water		18.0	648	Chemie (HOH)

Sequence modifications

A, B: 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	variant

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	104491.5
Non-Polymers*	Number of molecules	8
	Total formula weight	1037.3
All*	Total formula weight	105528.8

*Water molecules are not included.