3V0N

Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-GalNAc derived inhibitor (3GW and 4GW)

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)	Histo-blood group ABO system transferase	polymer	298	34654.0	2	UniProt (P16442) Pfam (PF03414)	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	C, H (A, B)	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
3	D, J (A, B)	5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)	non-polymer		514.3	2	Chemie (4GW)
4	E, K (A, B)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
5	F, G, L (A, B)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
6	I (B)	5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-D-galactosyl)-diphosphate	non-polymer		717.5	1	Chemie (3GW)
7	M, N (A, B)	water	water		18.0	546	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	10
	Total formula weight	2328.3
All*	Total formula weight	71636.3

*Water molecules are not included.