5M4H

Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Heat shock protein HSP 90-alpha	polymer	252	28523.9	1	UniProt (P07900) Pfam (PF13589) In PDB	Homo sapiens (Human)	Heat shock 86 kDa,HSP86,Lipopolysaccharide-associated protein 2,LPS-associated protein 2,Renal carcinoma antigen NY-REN-38
2	A	[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone	non-polymer		327.3	1	Chemie (7FX)
3	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4		water	water		18.0	271	Chemie (HOH)

Sequence modifications

A: 9 - 236 (UniProt: P07900)

PDB	External Database	Details
Met -15	-	initiating methionine
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	2
	Total formula weight	423.3
All*	Total formula weight	28947.2

*Water molecules are not included.