Structure of PDB 8k5n Chain A Binding Site BS01

Receptor Information
>8k5n Chain A (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 IDI7M
InChIInChI=1S/C41H47N7O5/c1-24-18-27(21-43-23-29-12-17-38(50)46-29)41(52-3)48-40(24)53-35-14-13-33-32(8-5-9-34(33)35)30-6-4-7-31(25(30)2)39(51)47-36-15-10-26(20-44-36)19-42-22-28-11-16-37(49)45-28/h4-10,15,18,20,28-29,35,42-43H,11-14,16-17,19,21-23H2,1-3H3,(H,45,49)(H,46,50)(H,44,47,51)/t28-,29-,35-/m0/s1
InChIKeyBTEIVMDCDNSPNU-RLSUVSHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(nc1O[C@H]2CCc3c2cccc3c4cccc(c4C)C(=O)Nc5ccc(cn5)CNC[C@@H]6CCC(=O)N6)OC)CNC[C@@H]7CCC(=O)N7
CACTVS 3.385COc1nc(O[C@H]2CCc3c2cccc3c4cccc(C(=O)Nc5ccc(CNC[C@@H]6CCC(=O)N6)cn5)c4C)c(C)cc1CNC[C@@H]7CCC(=O)N7
OpenEye OEToolkits 2.0.7Cc1cc(c(nc1OC2CCc3c2cccc3c4cccc(c4C)C(=O)Nc5ccc(cn5)CNCC6CCC(=O)N6)OC)CNCC7CCC(=O)N7
CACTVS 3.385COc1nc(O[CH]2CCc3c2cccc3c4cccc(C(=O)Nc5ccc(CNC[CH]6CCC(=O)N6)cn5)c4C)c(C)cc1CNC[CH]7CCC(=O)N7
FormulaC41 H47 N7 O5
Name3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8k5n 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

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PDB8k5n Discovery of Novel PD-L1 Inhibitors That Induce the Dimerization, Internalization, and Degradation of PD-L1 Based on the Fragment Coupling Strategy.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T20 Y56 M115 I116 A121 D122 Y123 K124
Binding residue
(residue number reindexed from 1)		T3 Y39 M98 I99 A104 D105 Y106 K107
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8k5n, PDBe:8k5n, PDBj:8k5n
PDBsum8k5n
PubMed38109261
UniProtQ9NZQ7|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)

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