5DLS

Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug 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 Chk1	polymer	297	34148.1	1	UniProt (O14757) Pfam (PF00069) In PDB	Homo sapiens (Human)	CHK1 checkpoint homolog,Cell cycle checkpoint kinase,Checkpoint kinase-1
2	A	1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide	non-polymer		538.6	1	Chemie (5CV)
3	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4		water	water		18.0	109	Chemie (HOH)

Sequence modifications

A: 1 - 289 (UniProt: O14757)

PDB	External Database	Details
His 290	-	expression tag
His 291	-	expression tag
His 292	-	expression tag
His 293	-	expression tag
His 294	-	expression tag
His 295	-	expression tag
His 296	-	expression tag
His 297	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	34148.1
Non-Polymers*	Number of molecules	2
	Total formula weight	634.7
All*	Total formula weight	34782.9

*Water molecules are not included.