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BRD4 in complex with ERK5 inhibitor XMD8-92

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	143	16915.3	1	UniProt (O60885) Pfam (PF00439)	Homo sapiens (Human)	Protein HUNK1
2	B (A)	2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one	non-polymer		474.6	1	Chemie (4WG)
3	C (A)	water	water		18.0	114	Chemie (HOH)

Sequence modifications

A: 42 - 163 (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
Met 43	Thr 43	conflict
Ala 58	Arg 58	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	16915.3
Non-Polymers*	Number of molecules	1
	Total formula weight	474.6
All*	Total formula weight	17389.9

*Water molecules are not included.