Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T59328 | Target Info | |||
| Target Name | Epidermal growth factor receptor (EGFR) | ||||
| Synonyms | Receptor tyrosine-protein kinase erbB-1; Proto-oncogene c-ErbB-1; HER1; ERBB1; ERBB | ||||
| Target Type | Successful Target | ||||
| Gene Name | EGFR | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (2r)-2-(1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)-2-Phenyl-N-(1,3-Thiazol-2-Yl)acetamide | Ligand Info | |||
| Canonical SMILES | C1C2=CC=CC=C2C(=O)N1C(C3=CC=CC=C3)C(=O)NC4=NC=CS4 | ||||
| InChI | 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 | ||||
| InChIKey | PWRVRDCBFYLYFU-MRXNPFEDSA-N | ||||
| PubChem Compound ID | 51607467 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7A2A Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSANKEILD 761 EAYVMASVDN771 PHVCRLLGIC781 LTSTVQLIMQ791 LMPFGCLLDY801 VREHKDNIGS 811 QYLLNWCVQI821 AKGMNYLEDR831 RLVHRDLAAR841 NVLVKTPQHV851 KITDFGLVPI 878 KWMALESILH888 RIYTHQSDVW898 SYGVTVWELM908 TFGSKPYDGI918 PASEISSILE 928 KGERLPQPPI938 CTIDVYMIMR948 KCWMIDADSR958 PKFRELIIEF968 SKMARDPQRY 978 LVIQGD
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| PDB ID: 5D41 EGFR kinase domain in complex with mutant selective allosteric inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [2] |
| PDB Sequence |
APNQALLRIL
707 KETEFKKIKV717 LGSGAFGTVY727 KGLWIPEGEK737 VKIPVAIKEL747 REATSPKANK 757 EILDEAYVMA767 SVDNPHVCRL777 LGICLTSTVQ787 LIMQLMPFGC797 LLDYVREHKD 807 NIGSQYLLNW817 CVQIAKGMNY827 LEDRRLVHRD837 LAARNVLVKT847 PQHVKITDFG 857 LVPIKWMALE884 SILHRIYTHQ894 SDVWSYGVTV904 WELMTFGSKP914 YDGIPASEIS 924 SILEKGERLP934 QPPICTIDVY944 MIMRKCWMID954 ADSRPKFREL964 IIEFSKMARD 974 PQRYLVIQGD984 ERMHLPSPTD994 SNFYRALMDE1004 EDMDDVVDAD1014 |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands. ACS Med Chem Lett. 2020 Nov 5;11(12):2484-2490. | ||||
| REF 2 | Overcoming EGFR(T790M) and EGFR(C797S) resistance with mutant-selective allosteric inhibitors. Nature. 2016 Jun 2;534(7605):129-32. | ||||
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