2BRO

Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity

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	(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL	non-polymer		360.4	1	Chemie (DF2)
3		water	water		18.0	244	Chemie (HOH)

Sequence modifications

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

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	34148.1
Non-Polymers*	Number of molecules	1
	Total formula weight	360.4
All*	Total formula weight	34508.6

*Water molecules are not included.