Structure of PDB 5d41 Chain A Binding Site BS03

Receptor Information
>5d41 Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKEL
REATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGC
LLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKT
PQHVKITDFGLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDAD
Ligand information
Ligand ID57N
InChIInChI=1S/C19H15N3O2S/c23-17(21-19-20-10-11-25-19)16(13-6-2-1-3-7-13)22-12-14-8-4-5-9-15(14)18(22)24/h1-11,16H,12H2,(H,20,21,23)/t16-/m1/s1
InChIKeyPWRVRDCBFYLYFU-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(C(=O)Nc2nccs2)N3Cc4ccccc4C3=O
CACTVS 3.385O=C(Nc1sccn1)[CH](N2Cc3ccccc3C2=O)c4ccccc4
CACTVS 3.385O=C(Nc1sccn1)[C@H](N2Cc3ccccc3C2=O)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H](C(=O)Nc2nccs2)N3Cc4ccccc4C3=O
ACDLabs 12.01c1(nccs1)NC(C(c2ccccc2)N4C(c3ccccc3C4)=O)=O
FormulaC19 H15 N3 O2 S
Name(2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
ChEMBL
DrugBank
ZINCZINC000020531026
PDB chain5d41 Chain A Residue 1103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5d41 Overcoming EGFR(T790M) and EGFR(C797S) resistance with mutant-selective allosteric inhibitors.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		A743 I744 K745 I759 M766 L777 L788 M790 D855 F856 L858
Binding residue
(residue number reindexed from 1)		A46 I47 K48 I62 M69 L80 L91 M93 D158 F159 L161
Annotation score1
Binding affinityMOAD: ic50=0.024uM
BindingDB: IC50=>50000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D140 A142 R144 N145 D158
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:5d41, PDBe:5d41, PDBj:5d41
PDBsum5d41
PubMed27251290
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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