4ZXU

2.85 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) H448F/P449M double mutant from Staphylococcus aureus in complex with NAD+ and BME-free 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

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

Chains	Domain Info	Class	Fold	Superfamily	Family	Domain	Species	Provenance Source (Version)
A	d4zxua1	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	d4zxua2	Artifacts	Tags	Tags	Tags	N-terminal Tags	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
F	d4zxuf_	Alpha and beta proteins (a/b)	ALDH-like	ALDH-like	automated matches	automated matches	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
H	d4zxuh_	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	d4zxub1	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	d4zxub2	Artifacts	Tags	Tags	Tags	N-terminal Tags	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
C	d4zxuc_	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	d4zxud_	Alpha and beta proteins (a/b)	ALDH-like	ALDH-like	automated matches	automated matches	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
E	d4zxue1	Alpha and beta proteins (a/b)	ALDH-like	ALDH-like	automated matches	automated matches	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
E	d4zxue2	Artifacts	Tags	Tags	Tags	N-terminal Tags	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
G	d4zxug1	Alpha and beta proteins (a/b)	ALDH-like	ALDH-like	automated matches	automated matches	(Staphylococcus aureus subsp. aureus COL ) [TaxId: 93062 ],	SCOPe (2.08)
G	d4zxug2	Artifacts	Tags	Tags	Tags	N-terminal Tags	(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)
A	SCOP2 Family	ALDH-like	8065601	4000806	SCOP2 (2022-06-29)
A	SCOP2 Superfamily	ALDH-like	8065602	3001479	SCOP2 (2022-06-29)
F	SCOP2B Superfamily	ALDH-like	8065602	3001479	SCOP2B (2022-06-29)
H	SCOP2B Superfamily	ALDH-like	8065602	3001479	SCOP2B (2022-06-29)
B	SCOP2B Superfamily	ALDH-like	8065602	3001479	SCOP2B (2022-06-29)
C	SCOP2B Superfamily	ALDH-like	8065602	3001479	SCOP2B (2022-06-29)
D	SCOP2B Superfamily	ALDH-like	8065602	3001479	SCOP2B (2022-06-29)
E	SCOP2B Superfamily	ALDH-like	8065602	3001479	SCOP2B (2022-06-29)
G	SCOP2B Superfamily	ALDH-like	8065602	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)
A	PF00171	e4zxuA2	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: PF00171	ECOD (1.6)
F	PF00171	e4zxuF1	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: PF00171	ECOD (1.6)
H	PF00171	e4zxuH1	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: PF00171	ECOD (1.6)
B	PF00171	e4zxuB1	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: PF00171	ECOD (1.6)
C	PF00171	e4zxuC2	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: PF00171	ECOD (1.6)
D	PF00171	e4zxuD2	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: PF00171	ECOD (1.6)
E	PF00171	e4zxuE1	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: PF00171	ECOD (1.6)
G	PF00171	e4zxuG2	A: a/b three-layered sandwiches	X: ALDH-like (From Topology)	H: ALDH-like (From Topology)	T: ALDH-like	F: PF00171	ECOD (1.6)

Domain Annotation: CATH CATH Database Homepage

Chain	Domain	Class	Architecture	Topology	Homology	Provenance Source (Version)
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)
F	3.40.605.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 1	CATH (4.3.0)
F	3.40.309.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 2	CATH (4.3.0)
H	3.40.605.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 1	CATH (4.3.0)
H	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)
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)
E	3.40.605.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 1	CATH (4.3.0)
E	3.40.309.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 2	CATH (4.3.0)
G	3.40.605.10	Alpha Beta	3-Layer(aba) Sandwich	Aldehyde Dehydrogenase	Chain A, domain 1	CATH (4.3.0)
G	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, B, C, D, E A, B, C, D, E, F, G, H	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, B, C, D, E A, B, C, D, E, F, G, H	Betaine-aldehyde dehydrogenase	oxidoreductase activity aldehyde dehydrogenase (NAD+) activity betaine-aldehyde dehydrogenase 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 binding nucleoside phosphate binding organic cyclic compound binding nucleotide binding heterocyclic compound binding small molecule binding cation binding oxidoreductase activity aldehyde dehydrogenase (NAD+) activity betaine-aldehyde dehydrogenase 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 binding nucleoside phosphate binding organic cyclic compound binding nucleotide binding heterocyclic compound binding small molecule binding cation binding ion binding metal ion binding	organonitrogen compound metabolic process amino-acid betaine biosynthetic process cellular metabolic process organonitrogen compound biosynthetic process amino-acid betaine metabolic process cellular modified amino acid metabolic process glycine betaine metabolic process glycine betaine biosynthetic process from choline ammonium ion metabolic process organic substance metabolic process biosynthetic process cellular modified amino acid biosynthetic process choline metabolic process organic substance biosynthetic process organonitrogen compound metabolic process amino-acid betaine biosynthetic process cellular metabolic process organonitrogen compound biosynthetic process amino-acid betaine metabolic process cellular modified amino acid metabolic process glycine betaine metabolic process glycine betaine biosynthetic process from choline ammonium ion metabolic process organic substance metabolic process biosynthetic process cellular modified amino acid biosynthetic process choline metabolic process organic substance biosynthetic process metabolic process cellular process glycine betaine biosynthetic process cellular response to stimulus cellular response to chemical stimulus response to stimulus response to chemical	-

InterPro: Protein Family Classification InterPro Database Homepage

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

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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 R01GM133198.