3R4P

Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Heat shock protein HSP 90-alpha	polymer	226	25582.8	2	UniProt (P07900) Pfam (PF13589) In PDB	Homo sapiens (human)	Heat shock 86 kDa, HSP 86, HSP86, Renal carcinoma antigen NY-REN-38
2	A, B	2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide	non-polymer		512.3	2	Chemie (FU7)
3	A	PHOSPHATE ION	non-polymer		95.0	3	Chemie (PO4)
4		water	water		18.0	362	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 8	-	initiating methionine
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	5
	Total formula weight	1309.6
All*	Total formula weight	52475.3

*Water molecules are not included.