5DWR

Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Serine/threonine-protein kinase pim-1	polymer	328	37596.7	1	UniProt (P11309) Pfam (PF00069)	Homo sapiens (Human)
2	B (A)	N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide	non-polymer		440.5	1	Chemie (5H7)
3	C (A)	water	water		18.0	248	Chemie (HOH)

Sequence modifications

A: 2 - 313 (UniProt: P11309)

PDB	External Database	Details
Met -14	-	expression tag
Ala -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
Leu -6	-	expression tag
Glu -5	-	expression tag
Val -4	-	expression tag
Leu -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Pro 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	37596.7
Non-Polymers*	Number of molecules	1
	Total formula weight	440.5
All*	Total formula weight	38037.2

*Water molecules are not included.