9ERY

Co-crystal strucutre of PD-L1 with low molecular weight inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Programmed cell death 1 ligand 1	polymer	131	14954.1	2	UniProt (Q9NZQ7) Pfam (PF07686)	Homo sapiens (human)	PD-L1,PDCD1 ligand 1,Programmed death ligand 1,hPD-L1,B7 homolog 1,B7-H1
2	C (A)	5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile	non-polymer		573.6	1	Chemie (VVH)
3	D (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	E, F (A, B)	water	water		18.0	11	Chemie (HOH)

Sequence modifications

A, B: 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	2
	Total formula weight	29908.2
Non-Polymers*	Number of molecules	2
	Total formula weight	669.6
All*	Total formula weight	30577.8

*Water molecules are not included.