5MI6

BtGH84 mutant with covalent modification by MA3 in complex with Thiamet G

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	(3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL	non-polymer		248.3	1	Chemie (NHT)
3	A	~{N}-(4-ethoxyquinazolin-2-yl)propanamide	non-polymer		245.3	1	Chemie (7NQ)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
5	A	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
6		water	water		18.0	325	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	6
	Total formula weight	719.9
All*	Total formula weight	84321.3

*Water molecules are not included.