9FBT

Structure of KPC-2 complexed with benzoxaborole AK-431

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Carbapenem-hydrolyzing beta-lactamase KPC	polymer	290	30806.6	1	UniProt (Q9F663)	Klebsiella pneumoniae	Carbapenem-hydrolyzing beta-lactamase KPC-1
2	B (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
3	C, D, G, H, I... (A)	SULFATE ION	non-polymer		96.1	7	Chemie (SO4)
4	E (A)	2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid	non-polymer		192.0	1	Chemie (A1H1U)
5	F (A)	[2-[(1~{S})-1,3-bis(oxidanyl)-3-oxidanylidene-propyl]phenyl]-bis(oxidanyl)-$l^{4}-borane	non-polymer		211.0	1	Chemie (A1IB7)
6	L (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
7	M (A)	water	water		18.0	373	Chemie (HOH)

Sequence modifications

A: 26 - 294 (UniProt: Q9F663)

PDB	External Database	Details
Met 5	-	initiating methionine
Gly 6	-	expression tag
Ser 7	-	expression tag
Ser 8	-	expression tag
His 9	-	expression tag
His 10	-	expression tag
His 11	-	expression tag
His 12	-	expression tag
His 13	-	expression tag
His 14	-	expression tag
Ser 15	-	expression tag
Ser 16	-	expression tag
Gly 17	-	expression tag
Leu 18	-	expression tag
Val 19	-	expression tag
Pro 20	-	expression tag
Arg 21	-	expression tag
Gly 22	-	expression tag
Ser 23	-	expression tag
His 24	-	expression tag
Met 25	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	30806.6
Non-Polymers*	Number of molecules	11
	Total formula weight	1190.5
All*	Total formula weight	31997.1

*Water molecules are not included.