5D0C

Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Bromodomain-containing protein 4	polymer	141	16767.3	1	UniProt (O60885) Pfam (PF00439)	Homo sapiens (Human)	Protein HUNK1
2	B, C, D (A)	NITRATE ION	non-polymer		62.0	3	Chemie (NO3)
3	E, F (A)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
4	G (A)	N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide	non-polymer		415.5	1	Chemie (E0B)
5	H (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
6	I (A)	water	water		18.0	115	Chemie (HOH)

Sequence modifications

A: 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	1
	Total formula weight	16767.3
Non-Polymers*	Number of molecules	7
	Total formula weight	817.8
All*	Total formula weight	17585.1

*Water molecules are not included.