Structure of PDB 7a2a Chain A Binding Site BS01

Receptor Information
>7a2a Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDY
VREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHV
KITDFGLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGI
PASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEF
SKMARDPQRYLVIQGD
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 chain7a2a Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7a2a Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A743 K745 M766 L788 M790 D855 F856
Binding residue
(residue number reindexed from 1)		A44 K46 M65 L87 M89 D154 F155
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) D136 R140 N141 D154
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:7a2a, PDBe:7a2a, PDBj:7a2a
PDBsum7a2a
PubMed33335671
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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