4G50

Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ168

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Ubiquitin-like protein SMT3, Peptidyl-prolyl cis-trans isomerase	polymer	209	22943.8	2	UniProt (Q12306) UniProt (Q3JK38) Pfam (PF00240) Pfam (PF00254)	Saccharomyces cerevisiae
2	C, F (A, B)	3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate	non-polymer		491.6	2	Chemie (861)
3	D, E, H, I (A, B)	FORMIC ACID	non-polymer		46.0	4	Chemie (FMT)
4	G, J (B)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5	K, L (A, B)	water	water		18.0	325	Chemie (HOH)

Sequence modifications

A, B: -85 - 0 (UniProt: Q12306)

PDB	External Database	Details
Met -95	-	expression tag
Gly -94	-	expression tag
His -93	-	expression tag
His -92	-	expression tag
His -91	-	expression tag
His -90	-	expression tag
His -89	-	expression tag
His -88	-	expression tag
Ser -87	-	expression tag
Gly -86	-	expression tag
Ser 1	-	linker

A, B: 2 - 113 (UniProt: Q3JK38)

PDB	External Database	Details
Gly 44	Asp 44	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	45887.6
Non-Polymers*	Number of molecules	8
	Total formula weight	1291.4
All*	Total formula weight	47179.0

*Water molecules are not included.