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

External Resource: Annotation

Domain Annotation: SCOP/SCOPe Classification
Domain Annotation: SCOP2 Classification
Domain Annotation: ECOD Classification
Domain Annotation: CATH
Protein Family Annotation
Gene Ontology: Gene Product Annotation
InterPro: Protein Family Classification
Protein Modification Annotation

Domain Annotation: SCOP/SCOPe Classification SCOP-e Database Homepage

Chains	Domain Info	Class	Fold	Superfamily	Family	Domain	Species	Provenance Source (Version)
C	d4qjec_	Alpha and beta proteins (a/b)	ALDH-like	ALDH-like	automated matches	automated matches	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
D	d4qjed_	Alpha and beta proteins (a/b)	ALDH-like	ALDH-like	automated matches	automated matches	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
A	d4qjea_	Alpha and beta proteins (a/b)	ALDH-like	ALDH-like	automated matches	automated matches	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
B	d4qjeb_	Alpha and beta proteins (a/b)	ALDH-like	ALDH-like	automated matches	automated matches	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)

Domain Annotation: SCOP2 Classification SCOP2 Database Homepage

Chains	Type	Family Name	Domain Identifier	Family Identifier	Provenance Source (Version)
C	SCOP2B Superfamily	ALDH-like	8065598	3001479	SCOP2B (2022-06-29)
D	SCOP2B Superfamily	ALDH-like	8065598	3001479	SCOP2B (2022-06-29)
A	SCOP2 Family	ALDH-like	8065597	4000806	SCOP2 (2022-06-29)
A	SCOP2 Superfamily	ALDH-like	8065598	3001479	SCOP2 (2022-06-29)
B	SCOP2B Superfamily	ALDH-like	8065598	3001479	SCOP2B (2022-06-29)

Domain Annotation: ECOD Classification ECOD Database Homepage

Chains	Family Name	Domain Identifier	Architecture	Possible Homology	Homology	Topology	Family	Provenance Source (Version)
C	Aldedh_2nd	e4qjeC1	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: Aldedh_2nd	ECOD (1.6)
C	Aldedh_1st_1	e4qjeC2	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: Aldedh_1st_1	ECOD (1.6)
D	Aldedh_2nd	e4qjeD2	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: Aldedh_2nd	ECOD (1.6)
D	Aldedh_1st_1	e4qjeD1	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: Aldedh_1st_1	ECOD (1.6)
A	Aldedh_2nd	e4qjeA2	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: Aldedh_2nd	ECOD (1.6)
A	Aldedh_1st_1	e4qjeA1	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: Aldedh_1st_1	ECOD (1.6)
B	Aldedh_2nd	e4qjeB1	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: Aldedh_2nd	ECOD (1.6)
B	Aldedh_1st_1	e4qjeB2	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: Aldedh_1st_1	ECOD (1.6)

Domain Annotation: CATH CATH Database Homepage

Chain	Domain	Class	Architecture	Topology	Homology	Provenance Source (Version)
C	3.40.605.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 1	CATH (4.3.0)
C	3.40.309.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 2	CATH (4.3.0)
D	3.40.605.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 1	CATH (4.3.0)
D	3.40.309.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 2	CATH (4.3.0)
A	3.40.605.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 1	CATH (4.3.0)
A	3.40.309.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 2	CATH (4.3.0)
B	3.40.605.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 1	CATH (4.3.0)
B	3.40.309.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 2	CATH (4.3.0)

Protein Family Annotation Pfam Database Homepage

Chains	Accession	Name	Description	Comments	Source
A, C, D	PF00171	Aldehyde dehydrogenase family (Aldedh)	Aldehyde dehydrogenase family	-	Family
B	PF00171	Aldehyde dehydrogenase family (Aldedh)	Aldehyde dehydrogenase family	-	Family

Gene Ontology: Gene Product Annotation Gene Ontology Database Homepage

Chains	Polymer	Molecular Function	Biological Process	Cellular Component
A, C, D	Betaine aldehyde dehydrogenase	binding nucleoside phosphate binding organic cyclic compound binding nucleotide binding heterocyclic compound binding small molecule binding cation binding ion binding metal ion binding betaine-aldehyde dehydrogenase (NAD+) activity oxidoreductase activity aldehyde dehydrogenase (NAD+) activity oxidoreductase activity, acting on the aldehyde or oxo group of donors catalytic activity binding nucleoside phosphate binding organic cyclic compound binding nucleotide binding heterocyclic compound binding small molecule binding cation binding ion binding metal ion binding betaine-aldehyde dehydrogenase (NAD+) activity oxidoreductase activity aldehyde dehydrogenase (NAD+) activity oxidoreductase activity, acting on the aldehyde or oxo group of donors catalytic activity aldehyde dehydrogenase [NAD(P)+] activity oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor	amino-acid betaine biosynthetic process modified amino acid biosynthetic process modified amino acid metabolic process amino-acid betaine metabolic process glycine betaine metabolic process glycine betaine biosynthetic process from choline ammonium ion metabolic process biosynthetic process choline metabolic process metabolic process cellular process glycine betaine biosynthetic process	-
B	Betaine aldehyde dehydrogenase	binding nucleoside phosphate binding organic cyclic compound binding nucleotide binding heterocyclic compound binding small molecule binding cation binding ion binding metal ion binding betaine-aldehyde dehydrogenase (NAD+) activity oxidoreductase activity aldehyde dehydrogenase (NAD+) activity oxidoreductase activity, acting on the aldehyde or oxo group of donors catalytic activity binding nucleoside phosphate binding organic cyclic compound binding nucleotide binding heterocyclic compound binding small molecule binding cation binding ion binding metal ion binding betaine-aldehyde dehydrogenase (NAD+) activity oxidoreductase activity aldehyde dehydrogenase (NAD+) activity oxidoreductase activity, acting on the aldehyde or oxo group of donors catalytic activity aldehyde dehydrogenase [NAD(P)+] activity oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor	amino-acid betaine biosynthetic process modified amino acid biosynthetic process modified amino acid metabolic process amino-acid betaine metabolic process glycine betaine metabolic process glycine betaine biosynthetic process from choline ammonium ion metabolic process biosynthetic process choline metabolic process metabolic process cellular process glycine betaine biosynthetic process	-

InterPro: Protein Family Classification InterPro Database Homepage

Chains	Accession	Name	Type
A, C, D	IPR011264	Betaine aldehyde dehydrogenase	Family
A, C, D	IPR015590	Aldehyde dehydrogenase domain	Domain
A, C, D	IPR016161	Aldehyde/histidinol dehydrogenase	Homologous Superfamily
A, C, D	IPR029510	Aldehyde dehydrogenase, glutamic acid active site	Conserved Site
A, C, D	IPR016162	Aldehyde dehydrogenase, N-terminal	Homologous Superfamily
A, C, D	IPR016163	Aldehyde dehydrogenase, C-terminal	Homologous Superfamily
A, C, D	IPR016160	Aldehyde dehydrogenase, cysteine active site	Conserved Site
B	IPR011264	Betaine aldehyde dehydrogenase	Family
B	IPR015590	Aldehyde dehydrogenase domain	Domain
B	IPR016161	Aldehyde/histidinol dehydrogenase	Homologous Superfamily
B	IPR029510	Aldehyde dehydrogenase, glutamic acid active site	Conserved Site
B	IPR016162	Aldehyde dehydrogenase, N-terminal	Homologous Superfamily
B	IPR016163	Aldehyde dehydrogenase, C-terminal	Homologous Superfamily
B	IPR016160	Aldehyde dehydrogenase, cysteine active site	Conserved Site

Protein Modification Annotation

Modified Residue(s)
Chain	Residue(s)	Description
A, C, D	CSD	Parent Component: CYS RESID: AA0262 PSI-MOD : L-cysteine sulfinic acid MOD:00267

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.