9T16

Crystal structure of human BRD4-BD1 bromodomain in complex with compound 960

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (B)	Bromodomain-containing protein 4	polymer	148	17571.1	1	UniProt (O60885)	Homo sapiens (human)	Protein HUNK1
2	B (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
3	C, D, F (B)	FORMIC ACID	non-polymer		46.0	3	Chemie (FMT) PubChem (284)
4	E (B)	1-[3-[(2~{S})-2-cyclopentylpiperidin-1-yl]carbonylphenyl]pyrrolidin-2-one	non-polymer		340.5	1	Chemie (A1JSX)
5	G, H (B)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL) PubChem (753)
6	I (B)	water	water		18.0	154	Chemie (HOH)

Sequence modifications

B: 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

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	17571.1
Non-Polymers*	Number of molecules	7
	Total formula weight	724.8
All*	Total formula weight	18295.8

*Water molecules are not included.