6UCS

Discovery and Structure-Based optimization of potent and selective WDR5 inhibitors containing a dihydroisoquinolinone bicyclic core

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	WD repeat-containing protein 5	polymer	313	34391.0	2	UniProt (P61964) Pfam (PF00400) In PDB	Homo sapiens (Human)	BMP2-induced 3-kb gene protein
2	A, B	2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium	non-polymer		515.6	2	Chemie (Q41)
3		water	water		18.0	469	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	68782.0
Non-Polymers*	Number of molecules	2
	Total formula weight	1031.2
All*	Total formula weight	69813.2

*Water molecules are not included.