Structure of PDB 8r6q Chain A Binding Site BS01

Receptor Information

>8r6q Chain A (length=126) Species: 9606 (Homo sapiens)

AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAPYAAALEHHHH

Ligand information

• Ligand ID: WEW
• InChI: InChI=1S/C29H31ClN2O5/c1-35-26-15-19(5-6-21(26)17-32-11-9-22(18-32)29(34)31-10-12-33)23-3-2-4-24(28(23)30)20-7-8-25-27(16-20)37-14-13-36-25/h2-8,15-16,22,33H,9-14,17-18H2,1H3,(H,31,34)/t22-/m1/s1
• InChIKey: PVCAFYFKPDWOQM-JOCHJYFZSA-N
• SMILES:
  CACTVS 3.385: COc1cc(ccc1CN2CC[C@H](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5OCCOc5c4
  CACTVS 3.385: COc1cc(ccc1CN2CC[CH](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5OCCOc5c4
  OpenEye OEToolkits 2.0.7: COc1cc(ccc1CN2CCC(C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5c(c4)OCCO5
  OpenEye OEToolkits 2.0.7: COc1cc(ccc1CN2CC[C@H](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5c(c4)OCCO5
• Formula: C29 H31 Cl N2 O5
• Name: (3~{R})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{N}-(2-hydroxyethyl)pyrrolidine-3-carboxamide
• PDB chain: 8r6q Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8r6q Solubilizer Tag Effect on PD-L1/Inhibitor Binding Properties for m-Terphenyl Derivatives
• Resolution: 2.17 Å
• Binding residue (original residue number in PDB): I53 Y55 Q65 M114 I115 S116 A120 D121
• Binding residue (residue number reindexed from 1): I37 Y39 Q49 M98 I99 S100 A104 D105
• Annotation score: 1

External links

• PDB: RCSB:8r6q, PDBe:8r6q, PDBj:8r6q
• PDBsum: 8r6q
• PubMed: 38229762
• UniProt: Q9NZQ7|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)