Structure of PDB 6z4b Chain B Binding Site BS02

Receptor Information
>6z4b Chain B (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNQALLRILKETEFKKIKVLGSGTVYKGLWIPEKVKIPVAIKELREATSP
KANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVR
EHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKI
TDFGVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPAS
EISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKM
ARDPQRYLVIQGD
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 chain6z4b Chain B Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6z4b Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V726 A743 K745 I759 E762 M766 R776 L777 L788 D855 F856
Binding residue
(residue number reindexed from 1)		V25 A40 K42 I56 E59 M63 R73 L74 L85 D152 F153
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) D134 R138 N139 D152
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:6z4b, PDBe:6z4b, PDBj:6z4b
PDBsum6z4b
PubMed33335671
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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