3R04

The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Proto-oncogene serine/threonine-protein kinase pim-1	polymer	299	34481.1	1	UniProt (P11309) Pfam (PF00069) In PDB	Homo sapiens (human)
2	A	5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid	non-polymer		352.4	1	Chemie (UNQ)
3	A	IMIDAZOLE	non-polymer		69.1	3	Chemie (IMD)
4		water	water		18.0	231	Chemie (HOH)

Sequence modifications

A: 29 - 313 (UniProt: P11309)

PDB	External Database	Details
Met 28	-	initiating methionine
Ala 314	-	expression tag
Ala 315	-	expression tag
Ala 316	-	expression tag
Leu 317	-	expression tag
Glu 318	-	expression tag
His 319	-	expression tag
His 320	-	expression tag
His 321	-	expression tag
His 322	-	expression tag
His 323	-	expression tag
His 324	-	expression tag
His 325	-	expression tag
His 326	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	34481.1
Non-Polymers*	Number of molecules	4
	Total formula weight	559.6
All*	Total formula weight	35040.7

*Water molecules are not included.