4ZIB

Crystal Structure of the C-terminal domain of PylRS mutant bound with 3-benzothienyl-l-alanine and ATP

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	291	33384.2	1	UniProt (Q8PWY1) Pfam (PF01409) In PDB	Methanosarcina mazei (strain ATCC BAA-159 / DSM 3647 / Goe1 / Go1 / JCM 11833 / OCM 88)	Pyrrolysine--tRNA(Pyl) ligase,Pyrrolysyl-tRNA synthetase,PylRS
2	A	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
3	A	ADENOSINE-5'-TRIPHOSPHATE	non-polymer		507.2	1	Chemie (ATP)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	7	Chemie (EDO)
5	A	3-(1-benzothiophen-3-yl)-L-alanine	non-polymer		221.3	1	Chemie (4OG)
6		water	water		18.0	139	Chemie (HOH)

Sequence modifications

A: 185 - 454 (UniProt: Q8PWY1)

PDB	External Database	Details
Met 164	-	initiating methionine
Gly 165	-	expression tag
Ser 166	-	expression tag
Ser 167	-	expression tag
His 168	-	expression tag
His 169	-	expression tag
His 170	-	expression tag
His 171	-	expression tag
His 172	-	expression tag
His 173	-	expression tag
Ser 174	-	expression tag
Ser 175	-	expression tag
Gly 176	-	expression tag
Leu 177	-	expression tag
Val 178	-	expression tag
Pro 179	-	expression tag
Arg 180	-	expression tag
Gly 181	-	expression tag
Ser 182	-	expression tag
His 183	-	expression tag
Met 184	-	expression tag
Gly 346	Asn 346	engineered mutation
Gln 348	Cys 348	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33384.2
Non-Polymers*	Number of molecules	12
	Total formula weight	1235.8
All*	Total formula weight	34620.0

*Water molecules are not included.