9EO0

Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1

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, C, D, E... (A, B, C, D, E...)	Programmed cell death 1 ligand 1	polymer	131	14954.1	6	UniProt (Q9NZQ7) Pfam (PF07686)	Homo sapiens (human)	PD-L1,PDCD1 ligand 1,Programmed death ligand 1,hPD-L1,B7 homolog 1,B7-H1
2	G, H, J (B, C, D)	~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide	non-polymer		659.8	3	Chemie (A1H56)
3	I (C)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	K, L, M, N, O... (A, B, C, D, E...)	water	water		18.0	32	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 4 - 120 (UniProt: Q9NZQ7)

PDB	External Database	Details
Met 1	-	initiating methionine
Gly 2	-	expression tag
Ser 3	-	expression tag
Ala 121	-	expression tag
Ala 122	-	expression tag
Ala 123	-	expression tag
Leu 124	-	expression tag
Glu 125	-	expression tag
His 126	-	expression tag
His 127	-	expression tag
His 128	-	expression tag
His 129	-	expression tag
His 130	-	expression tag
His 131	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	89724.5
Non-Polymers*	Number of molecules	4
	Total formula weight	2075.5
All*	Total formula weight	91800.0

*Water molecules are not included.