9QZ4

Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) mutant E493D structure in complex with substrate 2-HIB-CoA and inactive cofactor 3-deaza-ThDP

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	2-hydroxyacyl-CoA lyase	polymer	612	65348.1	2	UniProt (P0DUV9)	Actinomycetospora chiangmaiensis DSM 45062	AcHACL,HACL,2-hydroxyisobutyryl-CoA lyase
2	C, H (A, B)	2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE	non-polymer		423.3	2	Chemie (TPW)
3	D, I (A, B)	S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate	non-polymer		853.6	2	Chemie (3KK)
4	E, F, G, J (A, B)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG)
5	K, L (A, B)	water	water		18.0	991	Chemie (HOH)

Sequence modifications

A, B: 1 - 590 (UniProt: P0DUV9)

PDB	External Database	Details
Met -10	-	initiating methionine
Ala -9	-	expression tag
Ser -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
Ser -1	-	expression tag
Gly 0	-	expression tag
Asp 493	Glu 493	engineered mutation
Gly 591	-	expression tag
Ser 592	-	expression tag
Ala 593	-	expression tag
Trp 594	-	expression tag
Ser 595	-	expression tag
His 596	-	expression tag
Pro 597	-	expression tag
Gln 598	-	expression tag
Phe 599	-	expression tag
Glu 600	-	expression tag
Lys 601	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	130696.2
Non-Polymers*	Number of molecules	8
	Total formula weight	2651.1
All*	Total formula weight	133347.3

*Water molecules are not included.