Structure of PDB 5j89 Chain A Binding Site BS01

Receptor Information
>5j89 Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAPYAAALEHHHHH
Ligand information
Ligand ID6GX
InChIInChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
InChIKeyJEDPSOYOYVELLZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc(OCc2cccc(c2C)c3ccccc3)ccc1CNCCNC(C)=O
OpenEye OEToolkits 2.0.4Cc1c(cccc1c2ccccc2)COc3ccc(c(n3)OC)CNCCNC(=O)C
ACDLabs 12.01O(C)c1c(CNCCNC(=O)C)ccc(n1)OCc2c(c(ccc2)c3ccccc3)C
FormulaC25 H29 N3 O3
NameN-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
ChEMBLCHEMBL4089730
DrugBank
ZINCZINC000306122895
PDB chain5j89 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5j89 Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T20 Y56 M115 A121 D122 Y123
Binding residue
(residue number reindexed from 1)		T3 Y39 M98 A104 D105 Y106
Annotation score1
Binding affinityBindingDB: IC50=18nM,EC50=>10000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5j89, PDBe:5j89, PDBj:5j89
PDBsum5j89
PubMed27083005
UniProtQ9NZQ7|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)

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