4QJE

1.85 Angstrom resolution crystal structure of apo betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) with BME-free sulfinic acid form of Cys289

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, D (A, C, D)	Betaine aldehyde dehydrogenase	polymer	517	57178.2	3	UniProt (Q5HCU0) Pfam (PF00171) UniProt (by SIFTS) (A0A0H2X0S3)	Staphylococcus aureus subsp. aureus
2	B (B)	Betaine aldehyde dehydrogenase	polymer	517	57146.2	1	UniProt (Q5HCU0) Pfam (PF00171) UniProt (by SIFTS) (A0A0H2X0S3)	Staphylococcus aureus subsp. aureus
3	E, F, J, K, M... (A, B, C, D)	SODIUM ION	non-polymer		23.0	8	Chemie (NA)
4	G, H, L, O, P... (A, B, C, D)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	8	Chemie (PEG)
5	I, R, S (A, C)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	3	Chemie (TRS)
6	T (C)	2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		282.3	1	Chemie (B3P)
7	AA, BA, Y, Z (C, D, A, B)	water	water		18.0	2472	Chemie (HOH)

Sequence modifications

A, C, D: 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
Ser 234	Gly 234	engineered mutation

B: 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
Ser 234	Gly 234	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	228680.6
Non-Polymers*	Number of molecules	20
	Total formula weight	1681.6
All*	Total formula weight	230362.3

*Water molecules are not included.