8CKF

Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol 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	148	17561.0	1	UniProt (O60885) Pfam (PF00439)	Homo sapiens (human)	Protein HUNK1
2	B (A)	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol	non-polymer		296.3	1	Chemie (E5Q)
3	C (A)	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol	non-polymer		296.3	1	Chemie (V0R)
4	D (A)	water	water		18.0	65	Chemie (HOH)

Sequence modifications

A: 44 - 168 (UniProt: O60885)

PDB	External Database	Details
Met 21	-	initiating methionine
His 22	-	expression tag
His 23	-	expression tag
His 24	-	expression tag
His 25	-	expression tag
His 26	-	expression tag
His 27	-	expression tag
Ser 28	-	expression tag
Ser 29	-	expression tag
Gly 30	-	expression tag
Val 31	-	expression tag
Asp 32	-	expression tag
Leu 33	-	expression tag
Gly 34	-	expression tag
Thr 35	-	expression tag
Glu 36	-	expression tag
Asn 37	-	expression tag
Leu 38	-	expression tag
Tyr 39	-	expression tag
Phe 40	-	expression tag
Gln 41	-	expression tag
Ser 42	-	expression tag
Met 43	-	expression tag
Cys 94	Leu 94	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	17561.0
Non-Polymers*	Number of molecules	2
	Total formula weight	592.6
All*	Total formula weight	18153.7

*Water molecules are not included.