6ESU

Artificial imine reductase mutant S112A-N118P-K121A-S122M

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Streptavidin	polymer	159	16659.2	1	UniProt (P22629) Pfam (PF01382)	Streptomyces avidinii
2	B (A)	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide	non-polymer		441.6	1	Chemie (6IR)
3	C, D, E, F (A)	IRIDIUM ION	non-polymer		192.2	4	Chemie (IR)
4	G (A)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
5	H (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6	I (A)	water	water		18.0	29	Chemie (HOH)

Sequence modifications

A: 14 - 159 (UniProt: P22629)

PDB	External Database	Details
Met 1	-	initiating methionine
Ala 2	-	expression tag
Ser 3	-	expression tag
Met 4	-	expression tag
Thr 5	-	expression tag
Gly 6	-	expression tag
Gly 7	-	expression tag
Gln 8	-	expression tag
Gln 9	-	expression tag
Met 10	-	expression tag
Gly 11	-	expression tag
Arg 12	-	expression tag
Asp 13	-	expression tag
Arg 112	Ser 136	engineered mutation
Pro 118	Asn 142	engineered mutation
Ala 121	Lys 145	engineered mutation
Met 122	Ser 146	engineered mutation
Tyr 124	Leu 148	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	16659.2
Non-Polymers*	Number of molecules	7
	Total formula weight	1365.5
All*	Total formula weight	18024.7

*Water molecules are not included.