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 | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)CN2C3=C(C=CC(=C3)F)NC4=CC=CC=C4C2=O | ||||
| InChI | 1S/C20H15FN2O/c21-15-10-11-18-19(12-15)23(13-14-6-2-1-3-7-14)20(24)16-8-4-5-9-17(16)22-18/h1-12,22H,13H2 | ||||
| InChIKey | NKFCUHMOEKHJLB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 145946092 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6XL4 EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 | ||||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [1] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KVPIKWMALE884 SILHRIYTHQ894 SDVWSYGVTV904 WELMTFGSKP914 YDGIPASEIS 924 SILEKGERLP934 QPPICTIDVY944 MIMRKCWMID954 ADSRPKFREL964 IIEFSKMARD 974 PQRYLVIQGD984 ERMHLPSPTD994 SNFYRALMDE1004 EDM
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| PDB ID: 6P1D Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
QALLRILKET
710 EFKKIKVLGS720 GAFGTVYKGL730 WIPEGEKVKI740 PVAIKELREA750 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGLAK 860 LLVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK913 PYDGIPASEI 923 SSILEKGERL933 PQPPICTIDV943 YMIMRKCWMI953 DADSRPKFRE963 LIIEFSKMAR 973 DPQRYLVIQG983 DERMHLPSPT993 DSNFYRALMD1003 EEDMD
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors. Nat Commun. 2022 May 9;13(1):2530. | ||||
| REF 2 | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors. ACS Med Chem Lett. 2019 Oct 22;10(11):1549-1553. | ||||
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