Structure of PDB 8fv4 Chain D Binding Site BS01

Receptor Information
>8fv4 Chain D (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTTVQLIMQLMPFGCLLDY
VREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHV
KITDFGLAKLLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEE
Ligand information
Ligand IDYAA
InChIInChI=1S/C31H25N7O3S/c1-17(39)33-25-16-19(13-14-32-25)27-26(37-31(38-27)42-2)18-7-5-8-20(15-18)34-30(41)22-10-6-12-24-28(22)36-29(40)21-9-3-4-11-23(21)35-24/h3-16,35H,1-2H3,(H,34,41)(H,36,40)(H,37,38)(H,32,33,39)
InChIKeyLYRJTYBPIGJFCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1[nH]c(c2cccc(NC(=O)c3cccc4Nc5ccccc5C(=O)Nc34)c2)c(n1)c6ccnc(NC(C)=O)c6
ACDLabs 12.01CC(=O)Nc1nccc(c1)c1nc(SC)[NH]c1c1cc(ccc1)NC(=O)c1cccc2Nc3ccccc3C(=O)Nc12
OpenEye OEToolkits 2.0.7CC(=O)Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)NC(=O)c4cccc5c4NC(=O)c6ccccc6N5
FormulaC31 H25 N7 O3 S
NameN-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8fv4 Chain D 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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PDB8fv4 EGFR(T790M/V948R) in complex with compound 2 (LN5993)
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V726 A743 K745 M766 L788 M790 M793 P794 G796 L844 D855 F856 G857 L858 L861
Binding residue
(residue number reindexed from 1)		V26 A43 K45 M66 L87 M89 M92 P93 G95 L143 D154 F155 G156 L157 L160
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
View graph for
Biological Process
External links
PDB RCSB:8fv4, PDBe:8fv4, PDBj:8fv4
PDBsum8fv4
PubMed38378740
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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