5G2T

BT1596 in complex with its substrate 4,5 unsaturated uronic acid alpha 1,4 D-Glucosamine-2-N, 6-O-disulfate

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	2-O GLYCOSAMINOGLYCAN SULFATASE	polymer	489	54895.8	4	UniProt (Q8A7C8) Pfam (PF00884) Pfam (PF16347)	BACTEROIDES THETAIOTAOMICRON
2	E, F (E, F)	4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose	branched		577.5	2
3	BA, G, NA, Q (C, A, D, B)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
4	CA, DA, EA, FA, GA... (C, A, D, B)	1,2-ETHANEDIOL	non-polymer		62.1	33	Chemie (EDO)
5	AA, MA, P, VA (B, C, A, D)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
6	LA, WA (C, D)	4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid	non-polymer		256.2	2	Chemie (UAP)
7	AB, XA, YA, ZA (D, A, B, C)	water	water		18.0	1172	Chemie (HOH)

Sequence modifications

A, B, C, D: 21 - 489 (UniProt: Q8A7C8)

PDB	External Database	Details
Met 1	-	expression tag
Gly 2	-	expression tag
Ser 3	-	expression tag
Ser 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
His 8	-	expression tag
His 9	-	expression tag
His 10	-	expression tag
Ser 11	-	expression tag
Ser 12	-	expression tag
Gly 13	-	expression tag
Pro 14	-	expression tag
Gln 15	-	expression tag
Gln 16	-	expression tag
Gly 17	-	expression tag
Leu 18	-	expression tag
Arg 19	-	expression tag
Gln 20	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	219583.0
Branched	Number of molecules	2
	Total formula weight	1154.9
Non-Polymers*	Number of molecules	43
	Total formula weight	2964.1
All*	Total formula weight	223702.0

*Water molecules are not included.