8KE2

PylRS C-terminus domain mutant bound with L-3-trifluoromethylphenylalanine and AMPNP

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Pyrrolysine--tRNA ligase	polymer	277	31999.6	1	UniProt (A0A0F8JXW8) Pfam (PF01409) UniProt (by SIFTS) (Q8PWY1) In PDB	Methanosarcina mazei	Pyrrolysyl-tRNA synthetase,PylRS
2	A	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
3	A	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER	non-polymer		506.2	1	Chemie (ANP)
4	A	(2S)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid	non-polymer		233.2	1	Chemie (FX9)
5		water	water		18.0	133	Chemie (HOH)

Sequence modifications

A: 185 - 454 (UniProt: A0A0F8JXW8)

PDB	External Database	Details
Met 178	-	expression tag
His 179	-	expression tag
His 180	-	expression tag
His 181	-	expression tag
His 182	-	expression tag
His 183	-	expression tag
His 184	-	expression tag
Gly 346	Asn 346	engineered mutation
Gln 348	Cys 348	engineered mutation
Gly 401	Val 401	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	31999.6
Non-Polymers*	Number of molecules	4
	Total formula weight	788.0
All*	Total formula weight	32787.6

*Water molecules are not included.