4ZWL

2.60 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) H448F/Y450L double mutant from Staphylococcus aureus in complex with NAD+ and BME-free Cys289

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...	Betaine-aldehyde dehydrogenase	polymer	517	57075.1	8	UniProt (Q5HCU0) Pfam (PF00171) UniProt (by SIFTS) (A0A0M3KL40) In PDB	Staphylococcus aureus (strain COL)
2	G, H, A, B, C...	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	8	Chemie (NAD)
3	G, A, B, C, D...	SULFATE ION	non-polymer		96.1	15	Chemie (SO4)
4		water	water		18.0	1195	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
Phe 448	His 448	engineered mutation
Leu 450	Tyr 450	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	456601.1
Non-Polymers*	Number of molecules	23
	Total formula weight	6748.3
All*	Total formula weight	463349.4

*Water molecules are not included.