5D3K

Crystal structure of the thioesterase domain of deoxyerythronolide B synthase

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	8
Details	binding site for residue 1PE A 301

Chain	Residue
A	HIS83
A	ARG87
A	HIS141
A	THR195
A	HOH406
A	HOH536
A	HOH550
A	HOH566

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site_id	AC2
Number of Residues	9
Details	binding site for residue 1PE A 302

Chain	Residue
A	VAL31
A	GLN176
A	MET179
A	LEU183
A	THR187
A	ASP210
A	THR213
A	GLY214
A	TYR22

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site_id	AC3
Number of Residues	4
Details	binding site for residue CA A 303

Chain	Residue
A	VAL27
A	ASP49
A	HOH411
A	HOH568

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site_id	AC4
Number of Residues	3
Details	binding site for residue CA A 304

Chain	Residue
A	GLU108
A	ASP199
A	HOH500

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site_id	AC5
Number of Residues	4
Details	binding site for residue CA A 305

Chain	Residue
A	ASP275
A	HOH446
A	HOH459
A	HOH469

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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	ASP169
A	ALA143

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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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