6TD1

Crystal structure of VNRX-5133 (taniborbactam) bound to KPC-2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Carbapenem-hydrolyzing beta-lactamase KPC	polymer	290	30806.6	1	UniProt (Q9F663) Pfam (PF00144) Pfam (PF13354) In PDB	Klebsiella pneumoniae	Carbapenem-hydrolyzing beta-lactamase KPC-1
2	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
3	A	(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid	non-polymer		389.3	1	Chemie (KJK)
4	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5		water	water		18.0	388	Chemie (HOH)

Sequence modifications

A: 25 - 295 (UniProt: Q9F663)

PDB	External Database	Details
Met 4	-	initiating methionine
Gly 5	-	expression tag
Ser 6	-	expression tag
Ser 7	-	expression tag
His 8	-	expression tag
His 9	-	expression tag
His 10	-	expression tag
His 11	-	expression tag
His 12	-	expression tag
His 13	-	expression tag
Ser 14	-	expression tag
Ser 15	-	expression tag
Gly 16	-	expression tag
Leu 17	-	expression tag
Val 18	-	expression tag
Pro 19	-	expression tag
Arg 20	-	expression tag
Gly 21	-	expression tag
Ser 22	-	expression tag
His 23	-	expression tag
Met 24	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	30806.6
Non-Polymers*	Number of molecules	4
	Total formula weight	673.5
All*	Total formula weight	31480.1

*Water molecules are not included.