7M7F

6-Deoxyerythronolide B synthase (DEBS) module 1 in complex with antibody fragment 1B2: State 1

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004315	molecular_function	3-oxoacyl-[acyl-carrier-protein] synthase activity
A	0006633	biological_process	fatty acid biosynthetic process
A	0009058	biological_process	biosynthetic process
A	0016740	molecular_function	transferase activity
A	0016746	molecular_function	acyltransferase activity
A	0031177	molecular_function	phosphopantetheine binding
B	0004315	molecular_function	3-oxoacyl-[acyl-carrier-protein] synthase activity
B	0006633	biological_process	fatty acid biosynthetic process
B	0009058	biological_process	biosynthetic process
B	0016740	molecular_function	transferase activity
B	0016746	molecular_function	acyltransferase activity
B	0031177	molecular_function	phosphopantetheine binding

Functional Information from PROSITE/UniProt

site_id	PS00012
Number of Residues	16
Details	PHOSPHOPANTETHEINE Phosphopantetheine attachment site. ELGVDSLSALELRNRL

Chain	Residue	Details
B	GLU1444-LEU1459

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site_id	PS00071
Number of Residues	8
Details	GAPDH Glyceraldehyde 3-phosphate dehydrogenase active site. ASCTTEcI

Chain	Residue	Details
B	ALA737-ILE744

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site_id	PS00213
Number of Residues	12
Details	LIPOCALIN Lipocalin signature. EPA..RLDGTWLVA

Chain	Residue	Details
B	GLU941-ALA952

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site_id	PS00290
Number of Residues	7
Details	IG_MHC Immunoglobulins and major histocompatibility complex proteins signature. YICNVNH

Chain	Residue	Details
C	TYR201-HIS207
D	TYR214-HIS220

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site_id	PS00606
Number of Residues	17
Details	KS3_1 Ketosynthase family 3 (KS3) active site signature. GPAisVDtACSSSlvAV

Chain	Residue	Details
B	GLY196-VAL212

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	ACT_SITE: Nucleophile; for thioesterase activity => ECO:0000250|UniProtKB:Q9ZGI2, ECO:0000305|PubMed:11752428, ECO:0000305|PubMed:26592346

Chain	Residue	Details
B	SER1626
A	SER1626

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site_id	SWS_FT_FI2
Number of Residues	2
Details	ACT_SITE: Proton acceptor; for thioesterase activity => ECO:0000250|UniProtKB:Q9ZGI2, ECO:0000305|PubMed:11752428, ECO:0000305|PubMed:26592346

Chain	Residue	Details
B	HIS1743
A	HIS1743

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site_id	SWS_FT_FI3
Number of Residues	2
Details	BINDING: BINDING => ECO:0000250|UniProtKB:Q9ZGI2

Chain	Residue	Details
B	THR1560
A	THR1560

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site_id	SWS_FT_FI4
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:26592346

Chain	Residue	Details
B	ALA1627
B	ASP1653
A	ALA1627
A	ASP1653

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site_id	SWS_FT_FI5
Number of Residues	2
Details	ACT_SITE: Acyl-thioester intermediate; for beta-ketoacyl synthase 1 activity => ECO:0000255|PROSITE-ProRule:PRU01348

Chain	Residue	Details
B	CYS205
A	CYS205

---

site_id	SWS_FT_FI6
Number of Residues	4
Details	ACT_SITE: For beta-ketoacyl synthase 1 activity => ECO:0000255|PROSITE-ProRule:PRU01348

Chain	Residue	Details
B	HIS340
B	HIS378
A	HIS340
A	HIS378

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site_id	SWS_FT_FI7
Number of Residues	2
Details	ACT_SITE: Acyl-ester intermediate; for acyltransferase 2 activity => ECO:0000250|UniProtKB:Q03133, ECO:0000255|PROSITE-ProRule:PRU10022

Chain	Residue	Details
B	SER656
A	SER656

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site_id	SWS_FT_FI8
Number of Residues	2
Details	ACT_SITE: For beta-ketoacyl reductase 1 activity => ECO:0000250|UniProtKB:Q03132, ECO:0000305|PubMed:16564177

Chain	Residue	Details
B	TYR1288
A	TYR1288

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site_id	SWS_FT_FI9
Number of Residues	10
Details	BINDING: BINDING => ECO:0000269|PubMed:16564177

Chain	Residue	Details
B	THR1149
A	PHE1273
B	SER1172
B	ASP1201
B	LYS1251
B	PHE1273
A	THR1149
A	SER1172
A	ASP1201
A	LYS1251

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site_id	SWS_FT_FI10
Number of Residues	2
Details	SITE: Could be the principal determinant of stereospecificity => ECO:0000305|PubMed:16564177

Chain	Residue	Details
B	PHE1276
A	PHE1276

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site_id	SWS_FT_FI11
Number of Residues	2
Details	MOD_RES: O-(pantetheine 4'-phosphoryl)serine => ECO:0000255|PROSITE-ProRule:PRU00258

Chain	Residue	Details
B	SER1449
A	SER1449

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 602

Chain	Residue	Details
B	SER1626	covalently attached, nucleofuge, nucleophile, proton acceptor, proton donor
B	ALA1627	electrostatic stabiliser
B	ASP1653	electrostatic stabiliser, modifies pKa
B	HIS1743	proton acceptor, proton donor

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site_id	MCSA2
Number of Residues	4
Details	M-CSA 602

Chain	Residue	Details
A	SER1626	covalently attached, nucleofuge, nucleophile, proton acceptor, proton donor
A	ALA1627	electrostatic stabiliser
A	ASP1653	electrostatic stabiliser, modifies pKa
A	HIS1743	proton acceptor, proton donor

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