Structure of PDB 7u98 Chain B Binding Site BS01

Receptor Information
>7u98 Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGLAKLLKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGS
KPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFR
ELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEE
Ligand information
Ligand IDM1O
InChIInChI=1S/C21H21ClFN3O5/c1-27-19-11-16-13-8-20(19)31-7-5-29-3-2-28-4-6-30-18-10-15(23)14(22)9-17(18)26-21(13)25-12-24-16/h8-12H,2-7H2,1H3,(H,24,25,26)
InChIKeyHPMIGMHXZFMMPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c3cc1OCCOCCOCCOc4cc(c(cc4Nc3ncn2)Cl)F
ACDLabs 12.01Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCCOc2cc1F
CACTVS 3.385COc1cc2ncnc3Nc4cc(Cl)c(F)cc4OCCOCCOCCOc1cc23
FormulaC21 H21 Cl F N3 O5
Name19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine
ChEMBLCHEMBL5180914
DrugBank
ZINC
PDB chain7u98 Chain B Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7u98 Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19.
Resolution3.42 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 K745 L788 I789 M790 M793 G796 T854 D855
Binding residue
(residue number reindexed from 1)		L18 V26 A43 K45 L88 I89 M90 M93 G96 T154 D155
Annotation score1
Enzymatic activity
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:7u98, PDBe:7u98, PDBj:7u98
PDBsum7u98
PubMed36384036
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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