6U98

Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 6

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Heat shock protein HSP 90-alpha	polymer	255	28708.0	1	UniProt (P07900) Pfam (PF13589) In PDB	Homo sapiens (Human)	Heat shock 86 kDa,HSP86,Lipopolysaccharide-associated protein 2,LPS-associated protein 2,Renal carcinoma antigen NY-REN-38
2	A	3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride	non-polymer		682.5	1	Chemie (Q2D)
3	A	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
4	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
5		water	water		18.0	308	Chemie (HOH)

Sequence modifications

A: 2 - 236 (UniProt: P07900)

PDB	External Database	Details
Met -18	-	initiating methionine
Gly -17	-	expression tag
Ser -16	-	expression tag
Ser -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
Ser -8	-	expression tag
Ser -7	-	expression tag
Gly -6	-	expression tag
Leu -5	-	expression tag
Glu -4	-	expression tag
Val -3	-	expression tag
Leu -2	-	expression tag
Phe -1	-	expression tag
Gln 0	-	expression tag
Gly 1	-	expression tag
Arg 58	Lys 58	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	28708.0
Non-Polymers*	Number of molecules	3
	Total formula weight	744.6
All*	Total formula weight	29452.6

*Water molecules are not included.