3V0O

Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-GalNAc derived inhibitor (4GW) and H-antigen acceptor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Histo-blood group ABO system transferase	polymer	298	34654.0	2	UniProt (P16442) Pfam (PF03414) In PDB	Homo sapiens (human)	Fucosylglycoprotein 3-alpha-galactosyltransferase, Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase, Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase, Glycoprotein-fucosylgalactoside alpha-galactosyltransferase, Histo-blood group A transferase, A transferase, Histo-blood group B transferase, B transferase, NAGAT, Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form
2	A, B	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
3	A, B	5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)	non-polymer		514.3	2	Chemie (4GW)
4	A, B	octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside	non-polymer		438.5	2	Chemie (BHE)
5	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6		water	water		18.0	469	Chemie (HOH)

Sequence modifications

A, B: 64 - 354 (UniProt: P16442)

PDB	External Database	Details
Met 57	-	expression tag
Ala 58	-	expression tag
Ile 59	-	expression tag
Gly 60	-	expression tag
Glu 61	-	expression tag
Phe 62	-	expression tag
Met 63	-	expression tag
Gly 266	Leu 266	engineered mutation
Ala 268	Gly 268	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	69308.0
Non-Polymers*	Number of molecules	7
	Total formula weight	2111.5
All*	Total formula weight	71419.6

*Water molecules are not included.