5D3Z

Crystal structure of the thioesterase domain of deoxyerythronolide B synthase in complex with a small phosphonate inhibitor

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0009058	biological_process	biosynthetic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	binding site for residue 57H A 301

Chain	Residue
A	SER142
A	ALA143
A	HIS259
A	1PE302
A	HOH439
A	HOH539

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site_id	AC2
Number of Residues	8
Details	binding site for residue 1PE A 302

Chain	Residue
A	HIS141
A	THR195
A	57H301
A	HOH404
A	HOH466
A	ILE79
A	HIS83
A	GLU84

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site_id	AC3
Number of Residues	5
Details	binding site for residue CA A 303

Chain	Residue
A	VAL27
A	ASP49
A	HOH416
A	HOH523
A	HOH564

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Nucleophile; for thioesterase activity => ECO:0000250|UniProtKB:Q9ZGI2, ECO:0000305|PubMed:11752428, ECO:0000305|PubMed:26592346

Chain	Residue	Details
A	SER142

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site_id	SWS_FT_FI2
Number of Residues	1
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

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site_id	SWS_FT_FI3
Number of Residues	1
Details	BINDING: BINDING => ECO:0000250|UniProtKB:Q9ZGI2

Chain	Residue	Details
A	THR76

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site_id	SWS_FT_FI4
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269|PubMed:26592346

Chain	Residue	Details
A	ALA143
A	ASP169

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Catalytic Information from CSA

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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