6O49

CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF339

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Ubiquitin-like protein SMT3,Peptidyl-prolyl cis-trans isomerase	polymer	209	23001.8	2	UniProt (Q12306) UniProt (Q3JK38) Pfam (PF00240) Pfam (PF00254) In PDB	Saccharomyces cerevisiae (Baker's yeast)
2	A, B	(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide	non-polymer		519.6	2	Chemie (LL7)
3	A, B	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
4	A, B	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
5		water	water		18.0	359	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met -95	-	initiating methionine
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)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	46003.7
Non-Polymers*	Number of molecules	7
	Total formula weight	1305.6
All*	Total formula weight	47309.2

*Water molecules are not included.