Structure of PDB 9ery Chain A Binding Site BS01

Receptor Information

>9ery Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAPY

Ligand information

Ligand ID

VVH

InChI

InChI=1S/C32H29F2N3O5/c33-32(34)31-25(2-1-3-27(31)23-5-7-28-30(13-23)40-11-10-39-28)20-41-26-6-4-24(18-36-8-9-38)29(14-26)42-19-22-12-21(15-35)16-37-17-22/h1-7,12-14,16-17,32,36,38H,8-11,18-20H2

InChIKey

YNAHCBRGGPSNDZ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F)F)cc1OCc5cncc(c5)C#N
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)c2ccc3c(c2)OCCO3)C(F)F)COc4ccc(c(c4)OCc5cc(cnc5)C#N)CNCCO

Formula

C32 H29 F2 N3 O5

Name

5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

ChEMBL

DrugBank

ZINC

PDB chain

9ery Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9ery Design, synthesis, and evaluation of antitumor activity of 2-arylmethoxy-4-(2-fluoromethyl-biphenyl-3-ylmethoxy) benzylamine derivatives as PD-1/PD-l1 inhibitors.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	Y42 M101 A107 D108 Y109 K110 R111
Binding residue (residue number reindexed from 1)	Y39 M98 A104 D105 Y106 K107 R108
Annotation score	1

External links

PDB	RCSB:9ery, PDBe:9ery, PDBj:9ery
PDBsum	9ery
PubMed	39032403
UniProt	Q9NZQ7\|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)

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