1KEZ | pdb_00001kez

Crystal Structure of the Macrocycle-forming Thioesterase Domain of Erythromycin Polyketide Synthase (DEBS TE)

External Resource: Annotation

Domain Annotation: SCOP/SCOPe Classification
Domain Annotation: SCOP2 Classification
Domain Annotation: ECOD Classification
Domain Annotation: CATH
Gene Ontology: Gene Product Annotation
InterPro: Protein Family Classification
Structure Motif: Primary M-CSA Annotation

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

Chains	Domain Info	Class	Fold	Superfamily	Family	Domain	Species	Provenance Source (Version)
A	d1keza_	Alpha and beta proteins (a/b)	alpha/beta-Hydrolases	alpha/beta-Hydrolases	Thioesterase domain of polypeptide, polyketide and fatty acid synthases	Erythromycin polyketide synthase	(Saccharopolyspora erythraea ) [TaxId: 1836 ],	SCOPe (2.08)
B	d1kezb_	Alpha and beta proteins (a/b)	alpha/beta-Hydrolases	alpha/beta-Hydrolases	Thioesterase domain of polypeptide, polyketide and fatty acid synthases	Erythromycin polyketide synthase	(Saccharopolyspora erythraea ) [TaxId: 1836 ],	SCOPe (2.08)
C	d1kezc_	Alpha and beta proteins (a/b)	alpha/beta-Hydrolases	alpha/beta-Hydrolases	Thioesterase domain of polypeptide, polyketide and fatty acid synthases	Erythromycin polyketide synthase	(Saccharopolyspora erythraea ) [TaxId: 1836 ],	SCOPe (2.08)

Domain Annotation: SCOP2 Classification SCOP2 Database Homepage

Chains	Type	Family Name	Domain Identifier	Family Identifier	Provenance Source (Version)
A	SCOP2B Superfamily	alpha/beta-Hydrolases	8043697	3000102	SCOP2B (2022-06-29)
B	SCOP2B Superfamily	alpha/beta-Hydrolases	8043697	3000102	SCOP2B (2022-06-29)
C	SCOP2B Superfamily	alpha/beta-Hydrolases	8043697	3000102	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	Hydrolase_4_1	e1kezA1	A: a/b three-layered sandwiches	X: alpha/beta-Hydrolases (From Topology)	H: alpha/beta-Hydrolases (From Topology)	T: alpha/beta-Hydrolases	F: Hydrolase_4_1	ECOD (1.6)
B	Hydrolase_4_1	e1kezB1	A: a/b three-layered sandwiches	X: alpha/beta-Hydrolases (From Topology)	H: alpha/beta-Hydrolases (From Topology)	T: alpha/beta-Hydrolases	F: Hydrolase_4_1	ECOD (1.6)
C	Hydrolase_4_1	e1kezC1	A: a/b three-layered sandwiches	X: alpha/beta-Hydrolases (From Topology)	H: alpha/beta-Hydrolases (From Topology)	T: alpha/beta-Hydrolases	F: Hydrolase_4_1	ECOD (1.6)

Domain Annotation: CATH CATH Database Homepage

Chain	Domain	Class	Architecture	Topology	Homology	Provenance Source (Version)
A	3.40.50.1820	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Alpha/Beta hydrolase fold, catalytic domain	CATH (4.3.0)
B	3.40.50.1820	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Alpha/Beta hydrolase fold, catalytic domain	CATH (4.3.0)
C	3.40.50.1820	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Alpha/Beta hydrolase fold, catalytic domain	CATH (4.3.0)

Gene Ontology: Gene Product Annotation Gene Ontology Database Homepage

Chains	Polymer	Molecular Function	Biological Process	Cellular Component
A, B, C	ERYTHRONOLIDE SYNTHASE	vitamin binding modified amino acid binding binding ion binding anion binding phosphopantetheine binding sulfur compound binding small molecule binding acyltransferase activity 3-oxoacyl-[acyl-carrier-protein] synthase activity acyltransferase activity, transferring groups other than amino-acyl groups transferase activity catalytic activity erythronolide synthase activity vitamin binding modified amino acid binding binding ion binding anion binding phosphopantetheine binding sulfur compound binding small molecule binding acyltransferase activity 3-oxoacyl-[acyl-carrier-protein] synthase activity acyltransferase activity, transferring groups other than amino-acyl groups transferase activity catalytic activity erythronolide synthase activity fatty acid synthase activity	fatty acid metabolic process monocarboxylic acid biosynthetic process small molecule biosynthetic process oxoacid metabolic process carboxylic acid metabolic process lipid biosynthetic process primary metabolic process organic acid biosynthetic process organic acid metabolic process fatty acid biosynthetic process carboxylic acid biosynthetic process biosynthetic process small molecule metabolic process metabolic process fatty acid metabolic process monocarboxylic acid biosynthetic process small molecule biosynthetic process oxoacid metabolic process carboxylic acid metabolic process lipid biosynthetic process primary metabolic process organic acid biosynthetic process organic acid metabolic process fatty acid biosynthetic process carboxylic acid biosynthetic process biosynthetic process small molecule metabolic process metabolic process cellular process monocarboxylic acid metabolic process lipid metabolic process macrolide biosynthetic process polyketide metabolic process macrolide metabolic process secondary metabolic process antibiotic biosynthetic process antibiotic metabolic process polyketide biosynthetic process secondary metabolite biosynthetic process lactone metabolic process lactone biosynthetic process	-

InterPro: Protein Family Classification InterPro Database Homepage

Chains	Accession	Name	Type
A, B, C	IPR016035	Acyl transferase/acyl hydrolase/lysophospholipase	Homologous Superfamily
A, B, C	IPR015083	Polyketide synthase NorB/C/GfsB-E-like, docking domain	Domain
A, B, C	IPR006162	Phosphopantetheine attachment site	PTM
A, B, C	IPR057326	Ketoreductase domain	Domain
A, B, C	IPR014030	Beta-ketoacyl synthase-like, N-terminal domain	Domain
A, B, C	IPR016036	Malonyl-CoA ACP transacylase, ACP-binding	Homologous Superfamily
A, B, C	IPR050091	Polyketide and Nonribosomal Peptide Biosynthesis Enzymes	Family
A, B, C	IPR020841	Polyketide synthase, beta-ketoacyl synthase domain	Domain
A, B, C	IPR036736	ACP-like superfamily	Homologous Superfamily
A, B, C	IPR014043	Acyl transferase domain	Domain
A, B, C	IPR020802	Thioesterase TesA-like	Domain
A, B, C	IPR014031	Beta-ketoacyl synthase, C-terminal domain	Domain
A, B, C	IPR032821	Polyketide synthase, C-terminal extension	Domain
A, B, C	IPR009081	Phosphopantetheine binding ACP domain	Domain
A, B, C	IPR020806	Polyketide synthase-like, phosphopantetheine-binding domain	Domain
A, B, C	IPR036299	Polyketide synthase, docking domain superfmaily	Homologous Superfamily
A, B, C	IPR029058	Alpha/Beta hydrolase fold	Homologous Superfamily
A, B, C	IPR013968	Polyketide synthase-like, ketoreductase domain	Domain
A, B, C	IPR016039	Thiolase-like	Homologous Superfamily
A, B, C	IPR001227	Acyl transferase domain superfamily	Homologous Superfamily
A, B, C	IPR036291	NAD(P)-binding domain superfamily	Homologous Superfamily
A, B, C	IPR018201	Beta-ketoacyl synthase, active site	Active Site
A, B, C	IPR001031	Thioesterase	Domain

Structure Motif Annotation: Mechanism and Catalytic Site Atlas M-CSA Database Homepage

Chains	Enzyme Name	Description	Catalytic Residues
A	6-deoxyerythronolide-B synthase M-CSA #602	Thioesterase domain of 6-deoxyerythronolide B synthase, a polyketide synthase, catalyses the cyclisation and release of 6-deoxyerythronolide B via lactonisation. 6-deoxyerythronolide B is the macrocyclic core of the antibiotic erythromycin	Defined by 4 residues: SER:A-142ALA:A-143ASP:A-169HIS:A-259 \| Explore in 3D: M-CSA Motif Definition Search M-CSA Motif EC: 2.3.1.94 (PDB Primary Data) Search M-CSA Motif + EC 2.3.1.94