1KEZ

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

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0009058	biological_process	biosynthetic process
B	0009058	biological_process	biosynthetic process
C	0009058	biological_process	biosynthetic process

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	3
Details	ACT_SITE: Nucleophile; for thioesterase activity => ECO:0000250|UniProtKB:Q9ZGI2, ECO:0000305|PubMed:11752428, ECO:0000305|PubMed:26592346

Chain	Residue	Details
A	SER142
B	SER142
C	SER142

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site_id	SWS_FT_FI2
Number of Residues	3
Details	ACT_SITE: Proton acceptor; for thioesterase activity => ECO:0000250|UniProtKB:Q9ZGI2, ECO:0000305|PubMed:11752428, ECO:0000305|PubMed:26592346

Chain	Residue	Details
A	HIS259
B	HIS259
C	HIS259

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site_id	SWS_FT_FI3
Number of Residues	3
Details	BINDING: BINDING => ECO:0000250|UniProtKB:Q9ZGI2

Chain	Residue	Details
A	THR76
B	THR76
C	THR76

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site_id	SWS_FT_FI4
Number of Residues	6
Details	BINDING: BINDING => ECO:0000269|PubMed:26592346

Chain	Residue	Details
A	ALA143
A	ASP169
B	ALA143
B	ASP169
C	ALA143
C	ASP169

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Catalytic Information from CSA

site_id	CSA1
Number of Residues	3
Details	a catalytic site defined by CSA, PubMed 11752428

Chain	Residue	Details
A	SER142
A	HIS259
A	ALA143

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site_id	MCSA1
Number of Residues	4
Details	M-CSA 602

Chain	Residue	Details
A	SER142	covalently attached, nucleofuge, nucleophile, proton acceptor, proton donor
A	ALA143	electrostatic stabiliser
A	ASP169	electrostatic stabiliser, modifies pKa
A	HIS259	proton acceptor, proton donor

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site_id	MCSA2
Number of Residues	4
Details	M-CSA 602

Chain	Residue	Details
B	SER142	covalently attached, nucleofuge, nucleophile, proton acceptor, proton donor
B	ALA143	electrostatic stabiliser
B	ASP169	electrostatic stabiliser, modifies pKa
B	HIS259	proton acceptor, proton donor

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site_id	MCSA3
Number of Residues	4
Details	M-CSA 602

Chain	Residue	Details
C	SER142	covalently attached, nucleofuge, nucleophile, proton acceptor, proton donor
C	ALA143	electrostatic stabiliser
C	ASP169	electrostatic stabiliser, modifies pKa
C	HIS259	proton acceptor, proton donor

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