3VAD

Crystal structure of I170F mutant branched-chain alpha-ketoacid dehydrogenase kinase in complex with 3,6-dichlorobenzo[b]thiophene-2-carboxylic acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	[3-methyl-2-oxobutanoate dehydrogenase [lipoamide]] kinase, mitochondrial	polymer	418	47408.3	1	UniProt (Q00972) Pfam (PF10436) Pfam (PF02518) In PDB	Rattus norvegicus (rat)	Branched-chain alpha-ketoacid dehydrogenase kinase, BCKD-kinase, BCKDHKIN
2	A	ADENOSINE-5'-DIPHOSPHATE	non-polymer		427.2	1	Chemie (ADP)
3	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
4	A	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
5	A	3,6-dichloro-1-benzothiophene-2-carboxylic acid	non-polymer		247.1	2	Chemie (0F1)
6		water	water		18.0	2	Chemie (HOH)

Sequence modifications

A: -29 - 382 (UniProt: Q00972)

PDB	External Database	Details
Phe 170	Ile 200	engineered mutation
His 383	-	expression tag
His 384	-	expression tag
His 385	-	expression tag
His 386	-	expression tag
His 387	-	expression tag
His 388	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	47408.3
Non-Polymers*	Number of molecules	5
	Total formula weight	984.8
All*	Total formula weight	48393.1

*Water molecules are not included.