4L2O

Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole

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 (A, B, E, G)	Aldehyde dehydrogenase	polymer	469	52245.7	4	UniProt (P30838) Pfam (PF00171) Pfam (PF05893)	Homo sapiens (human)	ALDHIII, Aldehyde dehydrogenase 3, Aldehyde dehydrogenase family 3 member A1
2	E, F, K, L, O... (A, B, E, G)	POTASSIUM ION	non-polymer		39.1	7	Chemie (K)
3	G, H, P, U (A, E, G)	ACETATE ION	non-polymer		59.0	4	Chemie (ACT)
4	I, M, Q, V (A, B, E, G)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	4	Chemie (NAD)
5	J, N, R, W (A, B, E, G)	1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole	non-polymer		290.3	4	Chemie (1DD)
6	AA, X, Y, Z (G, A, B, E)	water	water		18.0	908	Chemie (HOH)

Sequence modifications

A, B, E, G: 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	4
	Total formula weight	208983.0
Non-Polymers*	Number of molecules	19
	Total formula weight	4324.8
All*	Total formula weight	213307.8

*Water molecules are not included.