8CCM

Crystal structure of Mycobacterium smegmatis thioredoxin reductase in complex with Compound 2-06

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Thioredoxin reductase	polymer	319	34578.7	1	UniProt (I7FW12) Pfam (PF07992) UniProt (by SIFTS) (A0R7I9) In PDB	Mycolicibacterium smegmatis MC2 155
2	A	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	1	Chemie (FAD)
3	A	~{N}6-(4-aminophenyl)-1,2-benzothiazole-3,6-diamine	non-polymer		256.3	1	Chemie (U9C)
4	A	MALONATE ION	non-polymer		102.0	2	Chemie (MLI)
5	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
6	A	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
7	A	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
8		water	water		18.0	185	Chemie (HOH)

Sequence modifications

A: 1 - 311 (UniProt: I7FW12)

PDB	External Database	Details
Met -7	-	initiating methionine
Ala -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	34578.7
Non-Polymers*	Number of molecules	9
	Total formula weight	1457.6
All*	Total formula weight	36036.3

*Water molecules are not included.