3RLR

Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Heat shock protein HSP 90-alpha	polymer	226	25582.8	2	UniProt (P07900) Pfam (PF13589)	Homo sapiens (human)	Heat shock 86 kDa, HSP 86, HSP86, Renal carcinoma antigen NY-REN-38
2	C, E (A, B)	4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile	non-polymer		347.2	2	Chemie (3RR)
3	D (A)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
4	F, G (A, B)	water	water		18.0	282	Chemie (HOH)

Sequence modifications

A, B: 9 - 225 (UniProt: P07900)

PDB	External Database	Details
Met 8	-	expression tag
Leu 226	-	expression tag
Glu 227	-	expression tag
His 228	-	expression tag
His 229	-	expression tag
His 230	-	expression tag
His 231	-	expression tag
His 232	-	expression tag
His 233	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	51165.7
Non-Polymers*	Number of molecules	3
	Total formula weight	789.4
All*	Total formula weight	51955.1

*Water molecules are not included.