3AIS

Crystal structure of a mutant beta-glucosidase in wheat complexed with DIMBOA-Glc

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Beta-glucosidase	polymer	565	64108.5	1	UniProt (Q1XH05) Pfam (PF00232) In PDB	Triticum aestivum (wheat)
2	A	beta-D-glucopyranose	non-polymer		180.2	1	Chemie (BGC)
3	A	(2S)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one	non-polymer		211.2	1	Chemie (HBK)
4		water	water		18.0	303	Chemie (HOH)

Sequence modifications

A: 1 - 520 (UniProt: Q1XH05)

PDB	External Database	Details
Met -44	-	expression tag
His -43	-	expression tag
His -42	-	expression tag
His -41	-	expression tag
His -40	-	expression tag
His -39	-	expression tag
His -38	-	expression tag
Ser -37	-	expression tag
Ser -36	-	expression tag
Gly -35	-	expression tag
Leu -34	-	expression tag
Val -33	-	expression tag
Pro -32	-	expression tag
Arg -31	-	expression tag
Gly -30	-	expression tag
Ser -29	-	expression tag
Gly -28	-	expression tag
Met -27	-	expression tag
Lys -26	-	expression tag
Glu -25	-	expression tag
Thr -24	-	expression tag
Ala -23	-	expression tag
Ala -22	-	expression tag
Ala -21	-	expression tag
Lys -20	-	expression tag
Phe -19	-	expression tag
Glu -18	-	expression tag
Arg -17	-	expression tag
Gln -16	-	expression tag
His -15	-	expression tag
Met -14	-	expression tag
Asp -13	-	expression tag
Ser -12	-	expression tag
Pro -11	-	expression tag
Asp -10	-	expression tag
Leu -9	-	expression tag
Gly -8	-	expression tag
Thr -7	-	expression tag
Asp -6	-	expression tag
Asp -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Lys -2	-	expression tag
Ala -1	-	expression tag
Met 0	-	expression tag
Ala 191	Glu 240	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	64108.5
Non-Polymers*	Number of molecules	2
	Total formula weight	391.3
All*	Total formula weight	64499.9

*Water molecules are not included.