8PIE

Crystal structure of the human nucleoside diphosphate kinase B domain in complex with the product AT-8500 formed by catalysis of compound AT-9010

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, E...	Nucleoside diphosphate kinase B	polymer	171	19547.2	6	UniProt (P22392) Pfam (PF00334) In PDB	Homo sapiens (human)	NDK B,NDP kinase B,C-myc purine-binding transcription factor PUF,Histidine protein kinase NDKB,nm23-H2
2	A, B, C, D, E...	[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate	non-polymer		459.2	6	Chemie (7QT)
3	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4		water	water		18.0	402	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 6 - 156 (UniProt: P22392)

PDB	External Database	Details
Met -14	-	initiating methionine
Gly -13	-	expression tag
Ser -12	-	expression tag
Ser -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
Ser -4	-	expression tag
Ser -3	-	expression tag
Gly -2	-	expression tag
Glu -1	-	expression tag
Asn 0	-	expression tag
Leu 1	-	expression tag
Tyr 2	-	expression tag
Phe 3	-	expression tag
Gln 4	-	expression tag
Gly 5	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	117283.4
Non-Polymers*	Number of molecules	7
	Total formula weight	2847.4
All*	Total formula weight	120130.8

*Water molecules are not included.