8WY3

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C (A, B, C)	Bromodomain-containing protein 4	polymer	141	16767.3	3	UniProt (O60885) Pfam (PF00439)	Homo sapiens (human)	Protein HUNK1
2	D, E, F (A, B, C)	~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide	non-polymer		493.6	3	Chemie (XHE)
3	G, H (A, B)	water	water		18.0	19	Chemie (HOH)

Sequence modifications

A, B, C: 44 - 168 (UniProt: O60885)

PDB	External Database	Details
Met 28	-	initiating methionine
Lys 29	-	expression tag
Lys 30	-	expression tag
Gly 31	-	expression tag
His 32	-	expression tag
His 33	-	expression tag
His 34	-	expression tag
His 35	-	expression tag
His 36	-	expression tag
His 37	-	expression tag
Leu 38	-	expression tag
Val 39	-	expression tag
Pro 40	-	expression tag
Arg 41	-	expression tag
Gly 42	-	expression tag
Ser 43	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	50302.0
Non-Polymers*	Number of molecules	3
	Total formula weight	1480.7
All*	Total formula weight	51782.7

*Water molecules are not included.