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 | 4-[(2-Methoxyphenyl)amino]-~{n}-[4-(4-Methylpiperazin-1-Yl)phenyl]-2-Oxidanylidene-1~{h}-Pyridine-3-Carboxamide | Ligand Info | |||
| Canonical SMILES | CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=C(C=CNC3=O)NC4=CC=CC=C4OC | ||||
| InChI | 1S/C24H27N5O3/c1-28-13-15-29(16-14-28)18-9-7-17(8-10-18)26-24(31)22-20(11-12-25-23(22)30)27-19-5-3-4-6-21(19)32-2/h3-12H,13-16H2,1-2H3,(H,26,31)(H2,25,27,30) | ||||
| InChIKey | DWKPGVACBGLMCU-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 102515538 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5EM8 EGFR kinase domain with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 EATSPKANKE 758 ILDEAYVMAS768 VDNPHVCRLL778 GICLTSTVQL788 ITQLMPFGCL798 LDYVREHKDN 808 IGSQYLLNWC818 VQIAKGMNYL828 EDRRLVHRDL838 AARNVLVKTP848 QHVKITDFGL 858 AKLLGAKEYH870 AEGGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF 910 GSKPYDGIPA920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMVKC950 WMIDADSRPK 960 FRELIIEFSK970 MARDPQRYLV980 IQGDERMHLP990 DMDDVVDADE1015 YLI |
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| PDB ID: 5EM7 EGFR kinase domain mutant "TMLR" with pyridone compound 13: 4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide | ||||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | Yes | [1] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 EATSPKANKE 758 ILDEAYVMAS768 VDNPHVCRLL778 GICLTSTVQL788 IMQLMPFGCL798 LDYVREHKDN 808 IGSQYLLNWC818 VQIAKGMNYL828 EDRRLVHRDL838 AARNVLVKTP848 QHVKITDFGR 858 AKLVPIKWMA882 LESILHRIYT892 HQSDVWSYGV902 TVWELMTFGS912 KPYDGIPASE 922 ISSILEKGER932 LPQPPICTID942 VYMIMVKCWM952 IDADSRPKFR962 ELIIEFSKMA 972 RDPQRYLVIQ982 GDERMHLPSP992 TDSNFYDMDD1009 VVDADEYLIP1019 |
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LEU718
3.640
VAL726
3.927
ALA743
3.445
LYS745
4.194
GLU762
3.968
MET766
4.621
CYS775
4.729
MET790
3.591
GLN791
2.046
LEU792
3.821
MET793
2.902
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR. ACS Med Chem Lett. 2015 Dec 17;7(1):100-4. | ||||
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