9I85

Structure of Mcl-1 complex with small molecule inhibitor

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 (A)	Induced myeloid leukemia cell differentiation protein Mcl-1	polymer	170	19493.2	1	UniProt (Q07820) Pfam (PF00452)	Homo sapiens (human)	Bcl-2-like protein 3,Bcl2-L-3,Bcl-2-related protein EAT/mcl1,mcl1/EAT
2	B (A)	DODECAETHYLENE GLYCOL	non-polymer		546.6	1	Chemie (12P) PubChem (81248)
3	C (A)	(2~{R})-2-[5-[3-chloranyl-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid	non-polymer		581.1	1	Chemie (A1I07)
4	D (A)	water	water		18.0	51	Chemie (HOH)

Sequence modifications

A: 171 - 327 (UniProt: Q07820)

PDB	External Database	Details
Met 158	-	initiating methionine
His 159	-	expression tag
His 160	-	expression tag
His 161	-	expression tag
His 162	-	expression tag
His 163	-	expression tag
His 164	-	expression tag
Leu 165	-	expression tag
Val 166	-	expression tag
Pro 167	-	expression tag
Arg 168	-	expression tag
Gly 169	-	expression tag
Ser 170	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	19493.2
Non-Polymers*	Number of molecules	2
	Total formula weight	1127.8
All*	Total formula weight	20620.9

*Water molecules are not included.