5MI7

BtGH84 mutant with covalent modification by MA4 in complex with PUGNAc

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	O-GlcNAcase BT_4395	polymer	727	83601.5	1	UniProt (Q89ZI2) Pfam (PF02838) Pfam (PF07555) Pfam (PF21809) Pfam (PF18344) In PDB	Bacteroides thetaiotaomicron VPI-5482	Beta-N-acetylglucosaminidase,Beta-N-acetylhexosaminidase,Beta-hexosaminidase,Hexosaminidase B,N-acetyl-beta-glucosaminidase
2	A	O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE	non-polymer		353.3	1	Chemie (OAN)
3	A	~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide	non-polymer		292.4	1	Chemie (7NT)
4	A	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
5		water	water		18.0	141	Chemie (HOH)

Sequence modifications

A: 2 - 716 (UniProt: Q89ZI2)

PDB	External Database	Details
Met -10	-	initiating methionine
Gly -9	-	expression tag
Ser -8	-	expression tag
Ser -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
Gln 0	-	expression tag
Trp 1	-	expression tag
Ser 420	Cys 441	engineered mutation
Cys 550	Tyr 571	engineered mutation
Ser 654	Cys 675	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	83601.5
Non-Polymers*	Number of molecules	3
	Total formula weight	685.8
All*	Total formula weight	84287.2

*Water molecules are not included.