Structure of PDB 6z4d Chain B Binding Site BS02

Receptor Information
>6z4d Chain B (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGD
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 chain6z4d 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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PDB6z4d Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A743 I744 K745 L788 M790 D855 F856 L858
Binding residue
(residue number reindexed from 1)		A44 I45 K46 L89 M91 D156 F157 L159
Annotation score1
Binding affinityBindingDB: IC50=>50000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D138 R142 N143 D156
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:6z4d, PDBe:6z4d, PDBj:6z4d
PDBsum6z4d
PubMed33335671
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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