4QTO

1.65 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus with BME-modified Cys289 and PEG molecule in active site

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	57504.6	4	UniProt (Q5HCU0)	Staphylococcus aureus subsp. aureus COL
2	E, L, Q, U (A, B, C, D)	SODIUM ION	non-polymer		23.0	4	Chemie (NA)
3	F, G, M, R, V (A, B, C, D)	TRIETHYLENE GLYCOL	non-polymer		150.2	5	Chemie (PGE)
4	H, I, J, N, O... (A, B, D)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	6	Chemie (PEG)
5	K, P (A, B)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	2	Chemie (TRS)
6	S (C)	TETRAETHYLENE GLYCOL	non-polymer		194.2	1	Chemie (PG4)
7	T (C)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
8	AA, X, Y, Z (D, A, B, C)	water	water		18.0	2663	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	230018.3
Non-Polymers*	Number of molecules	19
	Total formula weight	1980.1
All*	Total formula weight	231998.5

*Water molecules are not included.