5EZ4

2.11 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M/Y450L double mutant from Staphylococcus aureus in complex with NAD+ and BME-modified 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 (A, B, C, D)	Betaine aldehyde dehydrogenase	polymer	517	57176.3	4	UniProt (Q9L4P8) Pfam (PF00171)	Staphylococcus aureus	Betaine-aldehyde dehydrogenase
2	E, J, O, T (A, B, C, D)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	4	Chemie (NAD)
3	F, K, P, U (A, B, C, D)	SODIUM ION	non-polymer		23.0	4	Chemie (NA)
4	G, L, Q, R, V (A, B, C, D)	TRIETHYLENE GLYCOL	non-polymer		150.2	5	Chemie (PGE)
5	H, I, M, N, S (A, B, C)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	5	Chemie (EPE)
6	W, X, Y, Z (A, B, C, D)	water	water		18.0	2001	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 496 (UniProt: Q9L4P8)

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
Met 449	Pro 449	engineered mutation
Leu 450	Tyr 450	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	228705.2
Non-Polymers*	Number of molecules	18
	Total formula weight	4688.0
All*	Total formula weight	233393.3

*Water molecules are not included.