Structure of PDB 7jxq Chain B Binding Site BS03

Receptor Information
>7jxq Chain B (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGLAKLLGAKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTF
GSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPK
FRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDM
Ligand information
Ligand IDVNS
InChIInChI=1S/C31H29FN4O3S/c1-35-13-10-21(11-14-35)19-2-4-20(5-3-19)22-6-7-23-18-36(30(39)25(23)16-22)28(26-17-24(32)8-9-27(26)37)29(38)34-31-33-12-15-40-31/h2-9,12,15-17,21,28,37H,10-11,13-14,18H2,1H3,(H,33,34,38)/t28-/m1/s1
InChIKeySYTVDTWRIZNVEW-MUUNZHRXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3
ACDLabs 12.01O=C(Nc1nccs1)C(c2cc(F)ccc2O)N6C(c3c(ccc(c3)c4ccc(cc4)C5CCN(C)CC5)C6)=O
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([CH](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cc(ccc5O)F)C(=O)Nc6nccs6
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cc(ccc5O)F)C(=O)Nc6nccs6
FormulaC31 H29 F N4 O3 S
Name(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7jxq Chain B Residue 1103 [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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PDB7jxq An allosteric inhibitor against the therapy-resistant mutant forms of EGFR in non-small cell lung cancer.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		V726 A743 K745 E749 E758 I759 M766 R776 L777 L788 M790 D855 F856 L858 L861
Binding residue
(residue number reindexed from 1)		V26 A43 K45 E49 E58 I59 M66 R76 L77 L88 M90 D155 F156 L158 L161
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7jxq, PDBe:7jxq, PDBj:7jxq
PDBsum7jxq
PubMed35422503
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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