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 | N-(3-(5-chloro-2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yloxy)phenyl)acrylamide | Ligand Info | |||
| Canonical SMILES | CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl)OC | ||||
| InChI | 1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30) | ||||
| InChIKey | ITTRLTNMFYIYPA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 44607530 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3IKA Crystal Structure of EGFR 696-1022 T790M Mutant Covalently Binding to WZ4002 | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELREATSPKA 755 NKEILDEAYV765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GCLLDYVREH 805 KDNIGSQYLL815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD 855 FGLAKLLGAE865 EKEYHAEGGK875 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW 905 ELMTFGSKPY915 DGIPASEISS925 ILEKGERLPQ935 PPICTIDVYM945 IMVKCWMIDA 955 DSRPKFRELI965 IEFSKMARDP975 QRYLVIQGDE985 RMHEEDMDDV1010 VDADEYLIPQ 1020
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| PDB ID: 5X2K Crystal structure of EGFR 696-1022 T790M in complex with WZ4003 | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELATSPKANK 757 EILDEAYVMA767 SVDNPHVCRL777 LGICLTSTVQ787 LIMQLMPFGC797 LLDYVREHKD 807 NIGSQYLLNW817 CVQIAKGMNY827 LEDRRLVHRD837 LAARNVLVKT847 PQHVKITDFG 857 LAKLLGAEEG873 GKVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK 913 PYDGIPASEI923 SSILEKGERL933 PQPPICTIDV943 YMIMVKCWMI953 DADSRPKFRE 963 LIIEFSKMAR973 DPQRYLVIQG983 DERMHLPDSN996 FYRALMDEED1006 MDDVVDADEY 1016 LIPQ
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Novel mutant-selective EGFR kinase inhibitors against EGFR T790M. Nature. 2009 Dec 24;462(7276):1070-4. | ||||
| REF 2 | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget. 2018 Jan 10;9(17):13652-13665. | ||||
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