8E07

Crystal structure of HPSE P6 in complex with triose pentosan inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Heparanase 50 kDa subunit	polymer	387	43375.9	1	UniProt (Q9Y251) Pfam (PF03662)	Homo sapiens (human)
2	B (B)	Heparanase 8 kDa subunit	polymer	92	10267.5	1	UniProt (Q9Y251)	Homo sapiens (human)
3	C, D (C, F)	2,3,4-tri-O-sulfo-beta-D-xylopyranose-(1-4)-2,3-di-O-sulfo-beta-D-xylopyranose-(1-4)-2,3-di-O-sulfo-beta-D-xylopyranose	branched		974.8	2
4	E (A)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
5	F, G, I, J, K (A)	SULFATE ION	non-polymer		96.1	5	Chemie (SO4)
6	H (A)	AMMONIUM ION	non-polymer		18.0	1	Chemie (NH4)
7	L, M (A, B)	water	water		18.0	368	Chemie (HOH)

Sequence modifications

A: 158 - 543 (UniProt: Q9Y251)

PDB	External Database	Details
Met 157	-	initiating methionine
Lys 178	Asn 178	engineered mutation
Ser 195	Ala 195	engineered mutation
Gly 197	Leu 197	engineered mutation
Ala 212	Ser 212	engineered mutation
Asp 219	Ser 219	engineered mutation
Arg 230	Leu 230	engineered mutation
Gly 234	Asp 234	engineered mutation
Lys 244	Glu 244	engineered mutation
His 248	Gln 248	engineered mutation
Gly 273	Arg 273	engineered mutation
Ala 292	Ser 292	engineered mutation
Leu 307	Lys 307	engineered mutation
Thr 318	Ile 318	engineered mutation
Gln 322	Ser 322	engineered mutation
Leu 327	Phe 327	engineered mutation
Gly 354	Leu 354	engineered mutation
Gln 426	Ser 426	engineered mutation
Asp 427	Lys 427	engineered mutation
Gln 477	Lys 477	engineered mutation
His 483	Leu 483	engineered mutation
Asp 486	His 486	engineered mutation
Gln 498	Leu 498	engineered mutation
Lys 512	Met 512	engineered mutation
Pro 513	Glu 513	engineered mutation
Ala 530	Ser 530	engineered mutation
Pro 540	Ala 540	engineered mutation

B: 36 - 109 (UniProt: Q9Y251)

PDB	External Database	Details
Met 18	-	initiating methionine
Gly 19	-	expression tag
Ser 20	-	expression tag
Ser 21	-	expression tag
His 22	-	expression tag
His 23	-	expression tag
His 24	-	expression tag
His 25	-	expression tag
His 26	-	expression tag
His 27	-	expression tag
Ser 28	-	expression tag
Gln 29	-	expression tag
Asp 30	-	expression tag
Pro 31	-	expression tag
Asn 32	-	expression tag
Ser 33	-	expression tag
Ser 34	-	expression tag
Ser 35	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	53643.4
Branched	Number of molecules	2
	Total formula weight	1949.6
Non-Polymers*	Number of molecules	7
	Total formula weight	557.4
All*	Total formula weight	56150.4

*Water molecules are not included.