Structure of PDB 6vqn Chain B Binding Site BS01

Receptor Information
>6vqn Chain B (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAPYAA
Ligand information
Ligand IDR81
InChIInChI=1S/C32H36N6O4/c1-21-25(5-3-7-27(21)37-31(41)29-11-9-23(19-35-29)17-33-13-15-39)26-6-4-8-28(22(26)2)38-32(42)30-12-10-24(20-36-30)18-34-14-16-40/h3-12,19-20,33-34,39-40H,13-18H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyFZEPAZRIEAMJFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(NCc4ccc(C(=O)Nc3c(c(c2c(c(NC(c1ncc(cc1)CNCCO)=O)ccc2)C)ccc3)C)nc4)CO
OpenEye OEToolkits 2.0.7Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCO)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO
CACTVS 3.385Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C
FormulaC32 H36 N6 O4
NameN,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide)
ChEMBL
DrugBank
ZINC
PDB chain6vqn 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6vqn Checkpoint inhibition through small molecule-induced internalization of programmed death-ligand 1.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		Y56 Q66 M115 I116 S117 A121 D122 Y123
Binding residue
(residue number reindexed from 1)		Y39 Q49 M98 I99 S100 A104 D105 Y106
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6vqn, PDBe:6vqn, PDBj:6vqn
PDBsum6vqn
PubMed33619272
UniProtQ9NZQ7|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)

[Back to BioLiP]