5DIB

2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point 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	Betaine aldehyde dehydrogenase	polymer	517	57142.2	4	UniProt (Q9L4P8) Pfam (PF00171) In PDB	Staphylococcus aureus	Betaine-aldehyde dehydrogenase
2	A, B, C, D	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	4	Chemie (NAD)
3	A, B	SODIUM ION	non-polymer		23.0	3	Chemie (NA)
4	A	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	2	Chemie (EPE)
5		water	water		18.0	867	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met -20	-	initiating methionine
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
Leu 450	Tyr 450	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	228568.9
Non-Polymers*	Number of molecules	9
	Total formula weight	3199.3
All*	Total formula weight	231768.2

*Water molecules are not included.