Structure of PDB 8to3 Chain A Binding Site BS01

Receptor Information
>8to3 Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREAT
SPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDY
VREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHV
KITDFGLAKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYD
GIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELII
EFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDM
Ligand information
Ligand IDIXC
InChIInChI=1S/C41H38N8O3S/c1-53-41-46-37(38(47-41)27-16-17-43-36(23-27)44-29-12-14-31(15-13-29)48-20-18-42-19-21-48)26-7-4-8-30(22-26)45-39(51)33-10-5-11-35(50)34(33)25-49-24-28-6-2-3-9-32(28)40(49)52/h2-17,22-23,42,50H,18-21,24-25H2,1H3,(H,43,44)(H,45,51)(H,46,47)
InChIKeyDBLFPZMZQSDENE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSc1[nH]c(c(n1)c2cccc(c2)NC(=O)c3cccc(c3CN4Cc5ccccc5C4=O)O)c6ccnc(c6)Nc7ccc(cc7)N8CCNCC8
CACTVS 3.385CSc1[nH]c(c2ccnc(Nc3ccc(cc3)N4CCNCC4)c2)c(n1)c5cccc(NC(=O)c6cccc(O)c6CN7Cc8ccccc8C7=O)c5
ACDLabs 12.01CSc1[NH]c(c2ccnc(Nc3ccc(cc3)N3CCNCC3)c2)c(n1)c1cc(ccc1)NC(=O)c1cccc(O)c1CN1Cc2ccccc2C1=O
FormulaC41 H38 N8 O3 S
Name3-hydroxy-N-{(3P)-3-[(4P)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1H-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8to3 Chain A Residue 1101 [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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PDB8to3 EGFR(T790M/V948R) in complex with LN5461
Resolution2.49 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 K745 L747 M766 L788 M790 L792 M793 G796 L844 D855 F856 G857 L858
Binding residue
(residue number reindexed from 1)		L17 V25 A42 K44 L46 M65 L87 M89 L91 M92 G95 L143 D154 F155 G156 L157
Annotation score1
External links
PDB RCSB:8to3, PDBe:8to3, PDBj:8to3
PDBsum8to3
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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