Structure of PDB 8or1 Chain B Binding Site BS01

Receptor Information
>8or1 Chain B (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAP
Ligand information
Ligand IDVYC
InChIInChI=1S/C29H25ClFN3O3/c30-29-23(4-3-6-26(29)25-5-1-2-7-27(25)31)19-36-24-9-8-22(17-33-10-11-35)28(13-24)37-18-21-12-20(14-32)15-34-16-21/h1-9,12-13,15-16,33,35H,10-11,17-19H2
InChIKeyDSELNKYPNSPLEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCNCc1ccc(OCc2cccc(c2Cl)c3ccccc3F)cc1OCc4cncc(c4)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2cccc(c2Cl)COc3ccc(c(c3)OCc4cc(cnc4)C#N)CNCCO)F
FormulaC29 H25 Cl F N3 O3
Name5-[[5-[[2-chloranyl-3-(2-fluorophenyl)phenyl]methoxy]-2-[(~{E})-2-hydroxyethyliminomethyl]phenoxy]methyl]pyridine-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8or1 Chain A 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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PDB8or1 Design, Synthesis, and Antitumor Activity Evaluation of 2-Arylmethoxy-4-(2,2'-dihalogen-substituted biphenyl-3-ylmethoxy) Benzylamine Derivatives as Potent PD-1/PD-L1 Inhibitors.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		Y56 Q66 M115 I116 S117 D122
Binding residue
(residue number reindexed from 1)		Y39 Q49 M98 I99 S100 D105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8or1, PDBe:8or1, PDBj:8or1
PDBsum8or1
PubMed37496104
UniProtQ9NZQ7|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)

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