Structure of PDB 6p1l Chain C Binding Site BS03

Receptor Information
>6p1l Chain C (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRNKE
ILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDN
IGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGL
VPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISS
ILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDP
QRYLVIQGDERMHLPSPTDSNFYRALMDEE
Ligand information
Ligand ID9LL
InChIInChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)/t16-/m1/s1
InChIKeyYTUFHOKUFOQRDF-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2=O)C(c3cc(ccc3O)F)C(=O)Nc4nccs4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2=O)[C@H](c3cc(ccc3O)F)C(=O)Nc4nccs4
ACDLabs 12.01C(=O)(C(c1c(ccc(c1)F)O)N3Cc2c(cccc2)C3=O)Nc4nccs4
CACTVS 3.385Oc1ccc(F)cc1[CH](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
FormulaC19 H14 F N3 O3 S
Name(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
ChEMBLCHEMBL4452106
DrugBank
ZINCZINC000575624026
PDB chain6p1l Chain C Residue 1103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p1l Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V726 A743 K745 I759 E762 M766 C775 R776 L788 M790 D855 F856 L858
Binding residue
(residue number reindexed from 1)		V25 A42 K44 I51 E54 M58 C67 R68 L80 M82 D147 F148 L150
Annotation score1
Binding affinityBindingDB: IC50=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D129 R133 N134 D147
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6p1l, PDBe:6p1l, PDBj:6p1l
PDBsum6p1l
PubMed31749909
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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