Structure of PDB 5j8o Chain A Binding Site BS01

Receptor Information

>5j8o Chain A (length=122) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAPYAAALE

Ligand information

Ligand ID

6GZ

InChI

InChI=1S/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)/t25-/m1/s1

InChIKey

QRXBPPWUGITQLE-RUZDIDTESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1c(cccc1c2ccccc2)COc3ccc(cc3Br)CN4CCCC[C@@H]4C(=O)O
OpenEye OEToolkits 2.0.4	Cc1c(cccc1c2ccccc2)COc3ccc(cc3Br)CN4CCCCC4C(=O)O
ACDLabs 12.01	Brc2cc(CN1C(C(O)=O)CCCC1)ccc2OCc3cccc(c3C)c4ccccc4
CACTVS 3.385	Cc1c(COc2ccc(CN3CCCC[CH]3C(O)=O)cc2Br)cccc1c4ccccc4
CACTVS 3.385	Cc1c(COc2ccc(CN3CCCC[C@@H]3C(O)=O)cc2Br)cccc1c4ccccc4

Formula

C27 H28 Br N O3

Name

(2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid

PDB chain

5j8o 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	5j8o Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1).
Resolution	2.3 Å
Binding residue (original residue number in PDB)	I54 Y56 Q66 V76 M115 D122
Binding residue (residue number reindexed from 1)	I37 Y39 Q49 V59 M98 D105
Annotation score	1
Binding affinity	BindingDB: IC50=146nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5j8o, PDBe:5j8o, PDBj:5j8o
PDBsum	5j8o
PubMed	27083005
UniProt	Q9NZQ7\|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)

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