8FG8

Catalytic domain of GtfB in complex with inhibitor 2-[(2,4,5-Trihydroxyphenyl)methylidene]-1-benzofuran-3-one

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Glucosyltransferase-I	polymer	869	97510.5	2	UniProt (P08987) Pfam (PF02324)	Streptococcus mutans	GTF-I,Dextransucrase,Sucrose 6-glucosyltransferase
2	C, GA, P (A, B)	CALCIUM ION	non-polymer		40.1	3	Chemie (CA)
3	D, Q (A, B)	(2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one	non-polymer		270.2	2	Chemie (XV5)
4	E, R (A, B)	2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		209.2	2	Chemie (BTB)
5	AA, BA, CA, DA, EA... (B, A)	SULFATE ION	non-polymer		96.1	24	Chemie (SO4)
6	HA, IA (A, B)	water	water		18.0	503	Chemie (HOH)

Sequence modifications

A, B: 191 - 1051 (UniProt: P08987)

PDB	External Database	Details
Leu 1052	-	expression tag
Glu 1053	-	expression tag
His 1054	-	expression tag
His 1055	-	expression tag
His 1056	-	expression tag
His 1057	-	expression tag
His 1058	-	expression tag
His 1059	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	195021.0
Non-Polymers*	Number of molecules	31
	Total formula weight	3384.7
All*	Total formula weight	198405.7

*Water molecules are not included.