8W8L

Crystal structure of bacterial prolyl-tRNA synthetase in complex with inhibitor PAA-38

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Proline--tRNA ligase	polymer	579	64194.9	2	UniProt (Q9I502) Pfam (PF00587) Pfam (PF04073) Pfam (PF03129) In PDB	Pseudomonas aeruginosa 148
2	A, B	(2~{S})-~{N}-[5-(4-azanyl-8-fluoranyl-quinazolin-7-yl)-2-fluoranyl-phenyl]sulfonylpyrrolidine-2-carboxamide	non-polymer		433.4	2	Chemie (W20)
3	A, B	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
4	A, B	MAGNESIUM ION	non-polymer		24.3	9	Chemie (MG)
5	B, A	1,2-ETHANEDIOL	non-polymer		62.1	12	Chemie (EDO)
6		water	water		18.0	807	Chemie (HOH)

Sequence modifications

A, B: 1 - 571 (UniProt: Q9I502)

PDB	External Database	Details
Met -7	-	initiating methionine
Gly -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	128389.8
Non-Polymers*	Number of molecules	26
	Total formula weight	2118.6
All*	Total formula weight	130508.4

*Water molecules are not included.