8K5N

Discovery of Novel PD-L1 Inhibitors That Induce Dimerization and Degradation of PD-L1 Based on Fragment Coupling Strategy

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	128	14678.8	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 (B)	3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide	non-polymer		717.9	1	Chemie (I7M)
3	D, E (A, B)	water	water		18.0	119	Chemie (HOH)

Sequence modifications

A, B: 18 - 134 (UniProt: Q9NZQ7)

PDB	External Database	Details
Ala 135	-	expression tag
Ala 136	-	expression tag
Ala 137	-	expression tag
Leu 138	-	expression tag
Glu 139	-	expression tag
His 140	-	expression tag
His 141	-	expression tag
His 142	-	expression tag
His 143	-	expression tag
His 144	-	expression tag
His 145	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	29357.5
Non-Polymers*	Number of molecules	1
	Total formula weight	717.9
All*	Total formula weight	30075.4

*Water molecules are not included.