6CXS

Crystal Structure of Clostridium perfringens beta-glucuronidase bound with a novel, potent inhibitor 4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine

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)	Beta-glucuronidase	polymer	602	69087.1	2	UniProt (Q8XP19) Pfam (PF02837) Pfam (PF00703) Pfam (PF02836)	Clostridium perfringens (strain 13 / Type A)
2	C, D (C, D)	Maltose/maltodextrin-binding periplasmic protein	polymer	398	43993.2	2	UniProt (P0AEX9) Pfam (PF01547)	Escherichia coli	MMBP,Maltodextrin-binding protein,Maltose-binding protein,MBP
3	E, F (A, B)	4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine	non-polymer		411.5	2	Chemie (FJV)
4	G, H, I, J (A, B, C, D)	water	water		18.0	345	Chemie (HOH)

Sequence modifications

A, B: 1 - 599 (UniProt: Q8XP19)

PDB	External Database	Details
Ser -2	-	expression tag
Asn -1	-	expression tag
Ala 0	-	expression tag

C, D: 3 - 368 (UniProt: P0AEX9)

PDB	External Database	Details
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
His 1	-	expression tag
Gly 2	-	expression tag
Asn 369	-	expression tag
Ser 370	-	expression tag
Ser 371	-	expression tag
Ser 372	-	expression tag
Asn 373	-	expression tag
Asn 374	-	expression tag
Asn 375	-	expression tag
Asn 376	-	expression tag
Asn 377	-	expression tag
Asn 378	-	expression tag
Asn 379	-	expression tag
Asn 380	-	expression tag
Asn 381	-	expression tag
Asn 382	-	expression tag
Arg 383	-	expression tag
Asp 384	-	expression tag
Leu 385	-	expression tag
Gly 386	-	expression tag
Thr 387	-	expression tag
Glu 388	-	expression tag
Asn 389	-	expression tag
Leu 390	-	expression tag
Tyr 391	-	expression tag
Phe 392	-	expression tag
Gln 393	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	226160.7
Non-Polymers*	Number of molecules	2
	Total formula weight	823.0
All*	Total formula weight	226983.8

*Water molecules are not included.