9L6M

Crystal Structure of BRD2 BD1 domain in complex with small molecule inhibitor Isoxazole azepine compound.

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 2	polymer	155	18039.9	3	UniProt (P25440) Pfam (PF00439)	Homo sapiens (human)	O27.1.1
2	D, E, F (A, B, C)	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide	non-polymer		399.9	3	Chemie (1XB)
3	G, H, I (A, B, C)	water	water		18.0	105	Chemie (HOH)

Sequence modifications

A, B, C: 67 - 200 (UniProt: P25440)

PDB	External Database	Details
Met 46	-	initiating methionine
Gly 47	-	expression tag
Ser 48	-	expression tag
Ser 49	-	expression tag
His 50	-	expression tag
His 51	-	expression tag
His 52	-	expression tag
His 53	-	expression tag
His 54	-	expression tag
His 55	-	expression tag
Ser 56	-	expression tag
Ser 57	-	expression tag
Gly 58	-	expression tag
Leu 59	-	expression tag
Val 60	-	expression tag
Pro 61	-	expression tag
Arg 62	-	expression tag
Gly 63	-	expression tag
Ser 64	-	expression tag
His 65	-	expression tag
Met 66	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	54119.8
Non-Polymers*	Number of molecules	3
	Total formula weight	1199.7
All*	Total formula weight	55319.5

*Water molecules are not included.