2YE4

HSP90 inhibitors and drugs from fragment and virtual screening

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	HEAT SHOCK PROTEIN HSP 90-ALPHA	polymer	252	28523.9	1	UniProt (P07900) Pfam (PF13589)	HOMO SAPIENS (HUMAN)	HEAT SHOCK 86 KDA, RENAL CARCINOMA ANTIGEN NY-REN-38, HSP86
2	B (A)	1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE	non-polymer		166.2	1	Chemie (2FY)
3	C (A)	water	water		18.0	157	Chemie (HOH)

Sequence modifications

A: 9 - 236 (UniProt: P07900)

PDB	External Database	Details
Met -15	-	expression tag
Gly -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -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
His -4	-	expression tag
Ser -3	-	expression tag
Ser -2	-	expression tag
Gly -1	-	expression tag
His 0	-	expression tag
Ile 1	-	expression tag
Asp 2	-	expression tag
Asp 3	-	expression tag
Ala 4	-	expression tag
Asp 5	-	expression tag
Lys 6	-	expression tag
His 7	-	expression tag
Met 8	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	28523.9
Non-Polymers*	Number of molecules	1
	Total formula weight	166.2
All*	Total formula weight	28690.0

*Water molecules are not included.