2CGW

Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening

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 KINASE
2	A	4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)	non-polymer		281.3	1	Chemie (3C3)
3		water	water		18.0	221	Chemie (HOH)

Sequence modifications

A: 1 - 289 (UniProt: O14757)
A: 290 - 297 (PDB: 2CGW)

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	34148.1
Non-Polymers*	Number of molecules	1
	Total formula weight	281.3
All*	Total formula weight	34429.4

*Water molecules are not included.