2YE8

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	28532.9	1	UniProt (P07900) Pfam (PF13589)	HOMO SAPIENS (HUMAN)	HEAT SHOCK 86 KDA, RENAL CARCINOMA ANTIGEN NY-REN-38, HSP 86, HSP86
2	B (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
3	C (A)	METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE	non-polymer		207.2	1	Chemie (2D3)
4	D (A)	water	water		18.0	219	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
His 16	Glu 16	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	28532.9
Non-Polymers*	Number of molecules	2
	Total formula weight	231.5
All*	Total formula weight	28764.4

*Water molecules are not included.