8K9V

Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 3 (ADKI3)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Lysine--tRNA ligase	polymer	516	59781.1	2	UniProt (A0A024X378) Pfam (PF01336) Pfam (PF00152) In PDB	Plasmodium falciparum (isolate Camp / Malaysia)	Lysyl-tRNA synthetase
2	A, B	LYSINE	non-polymer		147.2	2	Chemie (LYS)
3	A, B	~{N}4-(2,5-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine	non-polymer		429.5	2	Chemie (JT4)
4	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
5		water	water		18.0	470	Chemie (HOH)

Sequence modifications

A, B: 77 - 583 (UniProt: A0A024X378)

PDB	External Database	Details
Met 76	-	initiating methionine
Gly 584	-	expression tag
Gly 585	-	expression tag
His 586	-	expression tag
His 587	-	expression tag
His 588	-	expression tag
His 589	-	expression tag
His 590	-	expression tag
His 591	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	119562.3
Non-Polymers*	Number of molecules	5
	Total formula weight	1245.5
All*	Total formula weight	120807.7

*Water molecules are not included.