4QN2

2.6 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) in complex with NAD+ and BME-free Cys289

Replaces:  4NI4

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...)	Betaine aldehyde dehydrogenase	polymer	517	57146.2	8	UniProt (Q5HCU0) Pfam (PF00171) UniProt (by SIFTS) (A0A0H2X0S3)	Staphylococcus aureus subsp. aureus
2	I, J, L, M, N... (A, B, C, D, E...)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	8	Chemie (NAD)
3	K (B)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
4	R, S, T, U, V... (A, B, C, D, E...)	water	water		18.0	702	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H: 1 - 496 (UniProt: Q5HCU0)

PDB	External Database	Details
Met -20	-	expression tag
Gly -19	-	expression tag
Ser -18	-	expression tag
Ser -17	-	expression tag
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
Arg -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Ser 234	Gly 234	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	457169.2
Non-Polymers*	Number of molecules	9
	Total formula weight	5366.4
All*	Total formula weight	462535.7

*Water molecules are not included.