Structure of PDB 5j89 Chain C Binding Site BS01

Receptor Information
>5j89 Chain C (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAPYAAALEHHH
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 C 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 K124
Binding residue
(residue number reindexed from 1)		T3 Y39 M98 A104 D105 Y106 K107
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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