4BWA

PylRS Y306G, Y384F, I405R mutant in complex with adenylated norbornene

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	PYRROLYSINE--TRNA LIGASE	polymer	291	33338.1	1	UniProt (Q8PWY1) Pfam (PF01409)	METHANOSARCINA MAZEI	PYRROLYSINE--TRNA(PYL) LIGASE, PYRROLYSYL-TRNA SYNTHETASE, PYLRS
2	B (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
3	C (A)	Adenylated Norbornene	non-polymer		625.6	1	Chemie (N0B)
4	D (A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
5	E, F (A)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
6	G (A)	water	water		18.0	33	Chemie (HOH)

Sequence modifications

A: 185 - 454 (UniProt: Q8PWY1)

PDB	External Database	Details
Met 164	-	expression tag
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 306	Tyr 306	engineered mutation
Phe 384	Tyr 384	engineered mutation
Arg 405	Ile 405	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33338.1
Non-Polymers*	Number of molecules	5
	Total formula weight	880.1
All*	Total formula weight	34218.3

*Water molecules are not included.