4NEA

1.90 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) 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 (A, B, C, D)	Betaine aldehyde dehydrogenase	polymer	520	57428.5	4	UniProt (Q5HCU0) Pfam (PF00171) UniProt (by SIFTS) (A0A0H2X0S3)	Staphylococcus aureus subsp. aureus	betB
2	E, K, Q, U (A, B, C, D)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	4	Chemie (NAD)
3	F, G, H, I, J... (A, B, C, D)	POTASSIUM ION	non-polymer		39.1	16	Chemie (K)
4	AA, BA, Y, Z (C, D, A, B)	water	water		18.0	1989	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 496 (UniProt: Q5HCU0)

PDB	External Database	Details
Met -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
Ser -16	-	expression tag
Ser -15	-	expression tag
Gly -14	-	expression tag
Val -13	-	expression tag
Asp -12	-	expression tag
Leu -11	-	expression tag
Gly -10	-	expression tag
Thr -9	-	expression tag
Glu -8	-	expression tag
Asn -7	-	expression tag
Leu -6	-	expression tag
Tyr -5	-	expression tag
Phe -4	-	expression tag
Gln -3	-	expression tag
Ser -2	-	expression tag
Asn -1	-	expression tag
Ala 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	229713.8
Non-Polymers*	Number of molecules	20
	Total formula weight	3279.3
All*	Total formula weight	232993.1

*Water molecules are not included.