Structure of PDB 5n2f Chain A Binding Site BS01

Receptor Information
>5n2f Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAPYAAALEHHHH
Ligand information
Ligand ID8HW
InChIInChI=1S/C27H25F2NO6/c1-16-18(3-2-4-21(16)17-5-6-24-26(10-17)35-8-7-34-24)15-36-25-12-22(28)19(9-23(25)29)13-30-14-20(31)11-27(32)33/h2-6,9-10,12,30H,7-8,11,13-15H2,1H3,(H,32,33)
InChIKeyPRHIMIDCCNVQEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4F)CNCC(=O)CC(=O)O)F
CACTVS 3.385Cc1c(COc2cc(F)c(CNCC(=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3
FormulaC27 H25 F2 N O6
Name4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5n2f 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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PDB5n2f Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Death-Ligand 1 (PD-1/PD-L1) Interaction via Transiently Induced Protein States and Dimerization of PD-L1.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y56 M115 A121 D122
Binding residue
(residue number reindexed from 1)		Y39 M98 A104 D105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,IC50=80nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5n2f, PDBe:5n2f, PDBj:5n2f
PDBsum5n2f
PubMed28613862
UniProtQ9NZQ7|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)

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