9QZ7

Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) mutant E493A structure in complex with 2-methylglyceryl-CoA and inactive cofactor 3-deaza-ThDP

This is a non-PDB format compatible entry.

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	65304.1	2	UniProt (P0DUV9)	Actinomycetospora chiangmaiensis DSM 45062	AcHACL,HACL,2-hydroxyisobutyryl-CoA lyase
2	C, F (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, G, H (A, B)	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
4	E, I (A, B)	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-methyl-2,3-bis(oxidanyl)propanethioate	non-polymer		869.6	2	Chemie (A1JCA)
5	J, K (A, B)	water	water		18.0	1043	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
Ala 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	130608.2
Non-Polymers*	Number of molecules	7
	Total formula weight	2658.8
All*	Total formula weight	133267.0

*Water molecules are not included.