3VBQ

Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Serine/threonine-protein kinase pim-1	polymer	299	34481.1	1	UniProt (P11309) Pfam (PF00069) In PDB	Homo sapiens (human)
2	A	(5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione	non-polymer		395.5	1	Chemie (0F5)
3		water	water		18.0	153	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	1
	Total formula weight	395.5
All*	Total formula weight	34876.6

*Water molecules are not included.