2YEJ

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, HSP 86, HSP86, RENAL CARCINOMA ANTIGEN NY-REN-38
2	B (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
3	C (A)	METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE	non-polymer		207.2	1	Chemie (XQK)
4	D (A)	4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE	non-polymer		156.2	1	Chemie (ZZ3)
5	E (A)	water	water		18.0	166	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	3
	Total formula weight	387.7
All*	Total formula weight	28920.6

*Water molecules are not included.