9IG2

Crystal structure of human aldehyde dehydrogenase 3 A1 (ALDH3A1) bound to allyl-isothiocyanate

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, dimeric NADP-preferring	polymer	467	52220.6	2	UniProt (P30838) Pfam (PF00171)	Homo sapiens (human)	ALDHIII,Aldehyde dehydrogenase 3,Aldehyde dehydrogenase family 3 member A1
2	C, G (A, B)	POTASSIUM ION	non-polymer		39.1	2	Chemie (K)
3	D, F (A)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
4	E, H (A, B)	N-prop-2-en-1-ylthioformamide	non-polymer		101.2	2	Chemie (9AI)
5	I, J (A, B)	water	water		18.0	485	Chemie (HOH)

Sequence modifications

A, B: 1 - 452 (UniProt: P30838)

PDB	External Database	Details
Met -14	-	initiating methionine
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Ser -1	-	expression tag
Gly 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	104441.3
Non-Polymers*	Number of molecules	6
	Total formula weight	398.6
All*	Total formula weight	104839.9

*Water molecules are not included.