6HE0

Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in complex with 2-HIB-AMP and CoA in the thioesterfication state

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	2-hydroxyisobutyryl-CoA synthetase	polymer	499	55943.1	1	UniProt (I3VE75) Pfam (PF00501) Pfam (PF14535)	Aquincola tertiaricarbonis
2	B (A)	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-methyl-2-oxidanyl-propanoate	non-polymer		433.3	1	Chemie (8LE)
3	C (A)	ADENOSINE MONOPHOSPHATE	non-polymer		347.2	1	Chemie (AMP)
4	D (A)	COENZYME A	non-polymer		767.5	1	Chemie (COA)
5	E (A)	water	water		18.0	164	Chemie (HOH)

Sequence modifications

A: 1 - 477 (UniProt: I3VE75)

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
Gly 478	-	expression tag
Ser 479	-	expression tag
Ala 480	-	expression tag
Trp 481	-	expression tag
Ser 482	-	expression tag
His 483	-	expression tag
Pro 484	-	expression tag
Gln 485	-	expression tag
Phe 486	-	expression tag
Glu 487	-	expression tag
Lys 488	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	55943.1
Non-Polymers*	Number of molecules	3
	Total formula weight	1548.1
All*	Total formula weight	57491.1

*Water molecules are not included.