Structure of PDB 8fv3 Chain C Binding Site BS01

Receptor Information
>8fv3 Chain C (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAGTVYKGLWIPEGEKVKIPVAIKELREAT
SPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDY
VREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHV
KITDFGLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGI
PASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEF
SKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDD
Ligand information
Ligand IDYA6
InChIInChI=1S/C31H25FN6O2S/c1-18(39)34-27-15-21(12-13-33-27)29-28(36-31(37-29)41-2)20-7-5-6-19(14-20)17-38-26-16-22(32)10-11-25(26)35-24-9-4-3-8-23(24)30(38)40/h3-16,35H,17H2,1-2H3,(H,36,37)(H,33,34,39)
InChIKeyWVHZDFHSSZOISX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1[nH]c(c2cccc(CN3C(=O)c4ccccc4Nc5ccc(F)cc35)c2)c(n1)c6ccnc(NC(C)=O)c6
OpenEye OEToolkits 2.0.7CC(=O)Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)CN4c5cc(ccc5Nc6ccccc6C4=O)F
ACDLabs 12.01CC(=O)Nc1nccc(c1)c1nc(SC)[NH]c1c1cccc(c1)CN1c2cc(F)ccc2Nc2ccccc2C1=O
FormulaC31 H25 F N6 O2 S
NameN-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain8fv3 Chain C 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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PDB8fv3 EGFR(T790M/V948R) in complex with compound 1 (LN4503)
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 K745 M766 C775 R776 L788 M790 M793 G796 L844 T854 D855 F856 L858
Binding residue
(residue number reindexed from 1)		L18 V25 A42 K44 M65 C74 R75 L87 M89 M92 G95 L143 T153 D154 F155 L157
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8fv3, PDBe:8fv3, PDBj:8fv3
PDBsum8fv3
PubMed38378740
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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