6SIS

Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, E (A, E)	Bromodomain-containing protein 4	polymer	130	15060.3	2	UniProt (O60885) Pfam (PF00439)	Homo sapiens (Human)	Protein HUNK1
2	B, F (B, F)	Elongin-B	polymer	104	11748.4	2	UniProt (Q15370) Pfam (PF00240)	Homo sapiens (Human)	EloB,Elongin 18 kDa subunit,RNA polymerase II transcription factor SIII subunit B,SIII p18,Transcription elongation factor B polypeptide 2
3	C, G (C, G)	Elongin-C	polymer	97	10974.6	2	UniProt (Q15369) Pfam (PF03931)	Homo sapiens (Human)	EloC,Elongin 15 kDa subunit,RNA polymerase II transcription factor SIII subunit C,SIII p15,Transcription elongation factor B polypeptide 1
4	D, H (D, H)	von Hippel-Lindau disease tumor suppressor	polymer	162	18702.3	2	UniProt (P40337) Pfam (PF01847) Pfam (PF17211)	Homo sapiens (Human)	Protein G7,pVHL
5	I, J (D, H)	~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide	non-polymer		1120.8	2	Chemie (LFE)
6	K, L, M (A, B, D)	water	water		18.0	7	Chemie (HOH)

Sequence modifications

A, E: 333 - 460 (UniProt: O60885)

PDB	External Database	Details
Ser 331	-	expression tag
Met 332	-	expression tag

C, G: 17 - 112 (UniProt: Q15369)

PDB	External Database	Details
Met 16	-	initiating methionine

D, H: 54 - 213 (UniProt: P40337)

PDB	External Database	Details
Gly 52	-	expression tag
Ser 53	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	112971.3
Non-Polymers*	Number of molecules	2
	Total formula weight	2241.5
All*	Total formula weight	115212.8

*Water molecules are not included.