Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16538 | Target Info | |||
| Target Name | EGFR T790M mutant (EGFR T790M) | ||||
| Synonyms | Receptor tyrosine-protein kinase erbB-1 T790M mutant; Proto-oncogene c-ErbB-1 T790M mutant; HER1 T790M mutant; Epidermal growth factor receptor T790M mutant; ERBB1 T790M mutant; ERBB T790M mutant | ||||
| Target Type | Successful Target | ||||
| Gene Name | EGFR | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Gefitinib | Ligand Info | |||||
| Structure Description | Crystal structure of the mutated EGFR kinase domain (G719S/T790M) in complex with gefitinib | PDB:3UG2 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLSSGTVYKG729 LWIPEGEKVK739 IPVAIKESPK754 ANKEILDEAY 764 VMASVDNPHV774 CRLLGICLTS784 TVQLIMQLMP794 FGCLLDYVRE804 HKDNIGSQYL 814 LNWCVQIAKG824 MNYLEDRRLV834 HRDLAARNVL844 VKTPQHVKIT854 DFGLAKLLGA 864 EEKEYHAEGG874 KVPIKWMALE884 SILHRIYTHQ894 SDVWSYGVTV904 WELMTFGSKP 914 YDGIPASEIS924 SILEKGERLP934 QPPICTIDVY944 MIMVKCWMID954 ADSRPKFREL 964 IIEFSKMARD974 PQRYLVIQGD984 ERMHLEDMDD1009 VVDADEYLI
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| Ligand Name: Ibrutinib | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib | PDB:5YU9 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [2] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 KANKEILDEA 763 YVMASVDNPH773 VCRLLGICLT783 STVQLIMQLM793 PFGCLLDYVR803 EHKDNIGSQY 813 LLNWCVQIAK823 GMNYLEDRRL833 VHRDLAARNV843 LVKTPQHVKI853 TDFGLAKLLK 875 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY915 DGIPASEISS 925 ILEKGERLPQ935 PPICTIDVYM945 IMVKCWMIDA955 DSRPKFRELI965 IEFSKMARDP 975 QRYLVIQGDE985 RMHLPSPTDS995 NFYRALMDEE1005 DMDDVVDADE1015 YL |
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LEU718
3.651
GLY719
3.593
SER720
4.926
VAL726
3.800
ALA743
3.201
ILE744
4.874
LYS745
3.834
MET766
3.484
CYS775
4.182
ARG776
4.780
LEU777
4.330
LEU788
3.554
MET790
3.296
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| Ligand Name: Dacomitinib | Ligand Info | |||||
| Structure Description | Structure of T790M EGFR kinase domain co-crystallized with dacomitinib | PDB:4I24 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [3] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELAN756 KEILDEAYVM 766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK806 DNIGSQYLLN 816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF856 GLAKLLVPIK 879 WMALESILHR889 IYTHQSDVWS899 YGVTVWELMT909 FGSKPYDGIP919 ASEISSILEK 929 GERLPQPPIC939 TIDVYMIMVK949 CWMIDADSRP959 KFRELIIEFS969 KMARDPQRYL 979 VIQGDERMHL989 PSPTDSNFYR999 ALMDEEDMDD1009 VVDAD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1C9 or .1C92 or .1C93 or :31C9;style chemicals stick;color identity;select .A:718 or .A:726 or .A:743 or .A:744 or .A:745 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855 or .A:858; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU718
3.821
VAL726
3.981
ALA743
3.356
ILE744
3.861
LYS745
3.387
LEU788
3.203
ILE789
4.371
MET790
3.407
GLN791
3.178
LEU792
3.740
MET793
2.917
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| Ligand Name: Osimertinib | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR(L858R/T790M/C797S) in complex with Osimertinib | PDB:6LUD | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [4] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGSLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGRA 859 KLLGAAAAEY869 HAEGGKVPIK879 WMALESILHR889 IYTHQSDVWS899 YGVTVWELMT 909 FGSKPYDGIP919 ASEISSILEK929 GERLPQPPIC939 TIDVYMIMVK949 CWMIDADSRP 959 KFRELIIEFS969 KMARDPQRYL979 VIQGDERMHL989 PALMDEEDMD1008 DVVDADEYLI 1018
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YY3 or .YY32 or .YY33 or :3YY3;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:728 or .A:743 or .A:745 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:804 or .A:844 or .A:1001; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: CO-1686 | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M in complex with CO-1686 | PDB:5XDK | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [5] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELRATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GLAKLLGAEE866 KEYHAEGGKV876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE 906 LMTFGSKPYD916 GIPASEISSI926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD 956 SRPKFRELII966 EFSKMARDPQ976 RYLVIQGDER986 MHLPDMDDVV1011 DADEYLI |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8JC or .8JC2 or .8JC3 or :38JC;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:728 or .A:743 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AEE-788 | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR kinase domain T790M mutation in complex with AEE788 | PDB:2JIU | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | Yes | [6] |
| 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 RMHLPSPVVD1012 ADEY |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AEE or .AEE2 or .AEE3 or :3AEE;style chemicals stick;color identity;select .A:718 or .A:726 or .A:743 or .A:744 or .A:745 or .A:766 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:804 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU718
3.503
VAL726
3.797
ALA743
3.429
ILE744
3.896
LYS745
3.334
MET766
4.665
LEU788
3.672
ILE789
4.988
MET790
3.828
GLN791
3.558
LEU792
3.361
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| Ligand Name: TAK-285 | Ligand Info | |||||
| Structure Description | EGFR Kinase domain T790M/L858R Mutant with TAK-285 | PDB:3W2O | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [7] |
| PDB Sequence |
HAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GRAKLLGAEE866 KEYHAEGGKV876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE 906 LMTFGSKPYD916 GIPASEISSI926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD 956 SRPKFRELII966 EFSKMARDPQ976 RYLVIQGDER986 MHLPMDDVVD1012 ADEYL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .03P or .03P2 or .03P3 or :303P;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:721 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:747 or .A:759 or .A:762 or .A:763 or .A:766 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:844; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU718
3.967
GLY719
3.700
SER720
3.538
GLY721
3.624
PHE723
4.218
VAL726
3.788
ALA743
3.360
ILE744
4.056
LYS745
3.408
LEU747
4.093
ILE759
3.340
GLU762
3.163
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063 | PDB:7JXQ | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [8] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KLLGAEVPIK879 WMALESILHR889 IYTHQSDVWS899 YGVTVWELMT909 FGSKPYDGIP 919 ASEISSILEK929 GERLPQPPIC939 TIDVYMIMRK949 CWMIDADSRP959 KFRELIIEFS 969 KMARDPQRYL979 VIQGDERMHL989 PSPTDSNFYR999 ALMDEEDM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .D:718 or .D:719 or .D:720 or .D:721 or .D:722 or .D:723 or .D:724 or .D:726 or .D:743 or .D:745 or .D:790 or .D:791 or .D:792 or .D:793 or .D:796 or .D:797 or .D:800 or .D:837 or .D:841 or .D:842 or .D:844 or .D:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU718
3.794
GLY719
3.569
SER720
3.529
GLY721
3.020
ALA722
3.124
PHE723
4.621
GLY724
3.935
VAL726
3.401
ALA743
3.484
LYS745
2.711
MET790
3.409
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: G6976 | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M in complex with Go6976 | PDB:5XGM | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | Yes | [9] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LRSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLK 875 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY915 DGIPASEISS 925 ILEKGERLPQ935 PPICTIDVYM945 IMVKCWMIDA955 DSRPKFRELI965 IEFSKMARDP 975 QRYLVIQGDE985 RMLPDMDDVV1011 DADEYLIP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .85X or .85X2 or .85X3 or :385X;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:745 or .A:762 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:844; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PD-174265 | Ligand Info | |||||
| Structure Description | EGFR L858R/T790M in complex with PD168393 | PDB:4LL0 | ||||
| Method | X-ray diffraction | Resolution | 4.00 Å | Mutation | Yes | [10] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GRAKLLVPIK879 WMALESILHR889 IYTHQSDVWS899 YGVTVWELMT909 FGSKPYDGIP 919 ASEISSILEK929 GERLPQPPIC939 TIDVYMIMVK949 CWMIDADSRP959 KFRELIIEFS 969 KMARDPQRYL979 VIQGDERMEE1005 DMDVVDADEY1016 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YUN or .YUN2 or .YUN3 or :3YUN;style chemicals stick;color identity;select .A:718 or .A:726 or .A:743 or .A:744 or .A:745 or .A:766 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:800 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18b | PDB:6TFV | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [11] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGLKV 876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE906 LMTFGSKPYD916 GIPASEISSI 926 LEKGERLPQP936 PICTIDVYMI946 MRKCWMIDAD956 SRPKFRELII966 EFSKMARDPQ 976 RYLVIQGDE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N7Q or .N7Q2 or .N7Q3 or :3N7Q;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:721 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855 or .A:856; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU718
3.620
GLY719
3.596
SER720
3.683
GLY721
4.938
PHE723
3.738
VAL726
3.666
ALA743
3.262
ILE744
4.457
LYS745
3.311
MET766
3.820
CYS775
3.316
ARG776
4.060
LEU777
3.857
LEU788
3.295
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| Ligand Name: N-[5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a | PDB:6TG0 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [11] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGVPI 878 KWMALESILH888 RIYTHQSDVW898 SYGVTVWELM908 TFGSKPYDGI918 PASEISSILE 928 KGERLPQPPI938 CTIDVYMIMR948 KCWMIDADSR958 PKFRELIIEF968 SKMARDPQRY 978 LVIQGDE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N78 or .N782 or .N783 or :3N78;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:721 or .A:726 or .A:743 or .A:745 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855 or .A:856; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.665
GLY719
3.566
SER720
3.535
GLY721
4.613
VAL726
3.634
ALA743
3.249
LYS745
3.630
MET766
3.570
CYS775
3.233
ARG776
3.616
LEU777
3.433
LEU788
3.657
ILE789
4.612
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|||||
| Ligand Name: N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b | PDB:6TG1 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [11] |
| PDB Sequence |
PNQALLRILK
708 ETEFKKIKVL718 GSGAFGTVYK728 GLWIPEGEKV738 KIPVAIKELR748 EATSPKANKE 758 ILDEAYVMAS768 VDNPHVCRLL778 GICLTSTVQL788 IMQLMPFGCL798 LDYVREHKDN 808 IGSQYLLNWC818 VQIAKGMNYL828 EDRRLVHRDL838 AARNVLVKTP848 QHVKITDFGV 876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE906 LMTFGSKPYD916 GIPASEISSI 926 LEKGERLPQP936 PICTIDVYMI946 MRKCWMIDAD956 SRPKFRELII966 EFSKMARDPQ 976 RYLVIQGD
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N82 or .N822 or .N823 or :3N82;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:721 or .A:726 or .A:743 or .A:745 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855 or .A:856; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.782
GLY719
3.971
SER720
3.733
GLY721
4.141
VAL726
3.597
ALA743
3.356
LYS745
3.700
MET766
3.671
CYS775
3.323
ARG776
3.567
LEU777
3.396
LEU788
3.533
ILE789
4.721
|
|||||
| Ligand Name: N-[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-hydroxypropoxy)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18c | PDB:6TFY | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [11] |
| PDB Sequence |
PNQALLRILK
708 ETEFKKIKVL718 GSGAFGTVYK728 GLWIPEGEKV738 KIPVAIKELR748 EATANKEILD 761 EAYVMASVDN771 PHVCRLLGIC781 LTSTVQLIMQ791 LMPFGCLLDY801 VREHKDNIGS 811 QYLLNWCVQI821 AKGMNYLEDR831 RLVHRDLAAR841 NVLVKTPQHV851 KITDFGLAKV 876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE906 LMTFGSKPYD916 GIPASEISSI 926 LEKGERLPQP936 PICTIDVYMI946 MRKCWMIDAD956 SRPKFRELII966 EFSKMARDPQ 976 RYLVIQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N7Z or .N7Z2 or .N7Z3 or :3N7Z;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:721 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:747 or .A:766 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855 or .A:856 or .A:857 or .A:858; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.642
GLY719
3.742
SER720
3.644
GLY721
4.707
PHE723
3.439
VAL726
3.733
ALA743
3.310
ILE744
4.420
LYS745
2.864
LEU747
4.727
MET766
3.673
LEU788
3.350
ILE789
4.564
MET790
3.471
|
|||||
| Ligand Name: N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19 | PDB:6TFZ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [11] |
| PDB Sequence |
QALLRILKET
710 EFKKIKVLGS720 GAFGTVYKGL730 WIPEGEKVKI740 PVAIKELREA750 TSANKEILDE 762 AYVMASVDNP772 HVCRLLGICL782 TSTVQLIMQL792 MPFGCLLDYV802 REHKDNIGSQ 812 YLLNWCVQIA822 KGMNYLEDRR832 LVHRDLAARN842 VLVKTPQHVK852 ITDFGLKVPI 878 KWMALESILH888 RIYTHQSDVW898 SYGVTVWELM908 TFGSKPYDGI918 PASEISSILE 928 KGERLPQPPI938 CTIDVYMIMR948 KCWMIDADSR958 PKFRELIIEF968 SKMARDPQRY 978 LVIQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N7B or .N7B2 or .N7B3 or :3N7B;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:721 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855 or .A:856 or .A:858; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.631
GLY719
3.523
SER720
3.534
GLY721
4.767
PHE723
3.798
VAL726
3.665
ALA743
3.221
ILE744
4.875
LYS745
3.409
MET766
3.412
CYS775
3.339
ARG776
3.967
LEU777
3.772
LEU788
3.492
ILE789
4.898
|
|||||
| Ligand Name: (2r)-2-(1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)-2-Phenyl-N-(1,3-Thiazol-2-Yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001 | PDB:7A2A | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [12] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .57N or .57N2 or .57N3 or :357N;style chemicals stick;color identity;select .A:726 or .A:743 or .A:744 or .A:745 or .A:747 or .A:759 or .A:762 or .A:763 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:854 or .A:855 or .A:856 or .A:858; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001 | PDB:7A2A | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [12] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7G9 or .7G92 or .7G93 or :37G9;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-[4-(3,4-Dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib | PDB:7A6J | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [13] |
| PDB Sequence |
PNQALLRILK
708 ETEFKKIKVL718 GSGAFGTVYK728 GLWIPEGEKV738 KIPVAIKELR748 EATSPKANKE 758 ILDEAYVMAS768 VDNPHVCRLL778 GICLTSTVQL788 IMQLMPFGCL798 LDYVREHKDN 808 IGSQYLLNWC818 VQIAKGMNYL828 EDRRLVHRDL838 AARNVLVKTP848 QHVKITDFGL 858 AKLVPIKWMA882 LESILHRIYT892 HQSDVWSYGV902 TVWELMTFGS912 KPYDGIPASE 922 ISSILEKGER932 LPQPPICTID942 VYMIMRKCWM952 IDADSRPKFR962 ELIIEFSKMA 972 RDPQRYLVIQ982
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R2E or .R2E2 or .R2E3 or :3R2E;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:744 or .A:745 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.662
GLY719
4.341
VAL726
3.607
ALA743
2.996
ILE744
4.093
LYS745
3.423
LEU777
4.585
LEU788
3.067
ILE789
3.997
MET790
3.136
GLN791
3.240
|
|||||
| Ligand Name: N-[3-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d | PDB:6TFU | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [11] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEKVKIP741 VAIKELREAT751 SPKANKEILD 761 EAYVMASVDN771 PHVCRLLGIC781 LTSTVQLIMQ791 LMPFGCLLDY801 VREHKDNIGS 811 QYLLNWCVQI821 AKGMNYLEDR831 RLVHRDLAAR841 NVLVKTPQHV851 KITDFGLAKL 861 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY915 DGIPASEISS 925 ILEKGERLPQ935 PPICTIDVYM945 IMRKCWMIDA955 DSRPKFRELI965 IEFSKMARDP 975 QRYLVIQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N7K or .N7K2 or .N7K3 or :3N7K;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:744 or .A:745 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:799 or .A:800 or .A:840 or .A:841 or .A:844 or .A:854 or .A:855 or .A:856; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.884
GLY719
4.006
VAL726
3.691
ALA743
3.486
ILE744
4.829
LYS745
3.406
MET766
4.085
CYS775
3.603
ARG776
4.004
LEU777
3.957
LEU788
3.705
MET790
3.452
GLN791
3.499
|
|||||
| Ligand Name: N-[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18d | PDB:6TFW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [11] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 AKANKEILDE 762 AYVMASVDNP772 HVCRLLGICL782 TSTVQLIMQL792 MPFGCLLDYV802 REHKDNIGSQ 812 YLLNWCVQIA822 KGMNYLEDRR832 LVHRDLAARN842 VLVKTPQHVK852 ITDFGLAKKV 876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE906 LMTFGSKPYD916 GIPASEISSI 926 LEKGERLPQP936 PICTIDVYMI946 MRKCWMIDAD956 SRPKFRELII966 EFSKMARDPQ 976 RYLVIQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N7W or .N7W2 or .N7W3 or :3N7W;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:721 or .A:726 or .A:743 or .A:744 or .A:745 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:799 or .A:800 or .A:840 or .A:841 or .A:844 or .A:854 or .A:855 or .A:856 or .A:858; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
4.036
GLY719
3.768
SER720
3.381
GLY721
4.007
VAL726
3.523
ALA743
3.510
ILE744
4.460
LYS745
3.350
MET766
4.642
CYS775
3.568
ARG776
4.168
LEU777
3.980
LEU788
3.233
ILE789
4.575
MET790
3.652
|
|||||
| Ligand Name: Propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(propanoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 | PDB:7A6K | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [13] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSEILDEAY 764 VMASVDNPHV774 CRLLGICLTS784 TVQLIMQLMP794 FGCLLDYVRE804 HKDNIGSQYL 814 LNWCVQIAKG824 MNYLEDRRLV834 HRDLAARNVL844 VKTPQHVKIT854 DFGLAKKVPI 878 KWMALESILH888 RIYTHQSDVW898 SYGVTVWELM908 TFGSKPYDGI918 PASEISSILE 928 KGERLPQPPI938 CTIDVYMIMR948 KCWMIDADSR958 PKFRELIIEF968 SKMARDPQRY 978 LVIQGD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R28 or .R282 or .R283 or :3R28;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:775 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.721
GLY719
3.753
PHE723
4.681
VAL726
3.623
ALA743
3.342
ILE744
4.140
LYS745
3.791
CYS775
4.905
LEU788
3.727
ILE789
4.978
MET790
3.888
GLN791
3.634
|
|||||
| Ligand Name: N-[5-[4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 | PDB:7A6I | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [13] |
| PDB Sequence |
LLRILKETEF
712 KKIKVLGSGA722 FGTVYKGLWI732 PEGEKVKIPV742 AIKELREATS752 PKANKEILDE 762 AYVMASVDNP772 HVCRLLGICL782 TSTVQLIMQL792 MPFGCLLDYV802 REHKDNIGSQ 812 YLLNWCVQIA822 KGMNYLEDRR832 LVHRDLAARN842 VLVKTPQHVK852 ITDFGLAKLL 862 GAEEKEYHAE872 GGKVPIKWMA882 LESILHRIYT892 HQSDVWSYGV902 TVWELMTFGS 912 KPYDGIPASE922 ISSILEKGER932 LPQPPICTID942 VYMIMRKCWM952 IDADSRPKFR 962 ELIIEFSKMA972 RDPQRYLVIQ982 GD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R1W or .R1W2 or .R1W3 or :3R1W;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:743 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:804 or .A:841 or .A:844; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | PDB:6S8A | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [14] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 SLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GLAKLLGAAA866 AEYHAEGGKV876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE 906 LMTFGSKPYD916 GIPASEISSI926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD 956 SRPKFRELII966 EFSKMARDPQ976 RYLVIQGDES995 NFYRALMDEE1005 DMDDVVDADE 1015 YLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L0N or .L0N2 or .L0N3 or :3L0N;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:745 or .A:762 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.596
GLY719
4.232
VAL726
3.592
ALA743
3.444
LYS745
3.731
GLU762
4.523
CYS775
4.388
MET790
3.602
GLN791
2.946
LEU792
3.738
|
|||||
| Ligand Name: N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g | PDB:6S89 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [14] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 SLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GLAKLLGAAA866 AEYHAEGGKV876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE 906 LMTFGSKPYD916 GIPASEISSI926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD 956 SRPKFRELII966 EFSKMARDPQ976 RYLVIQGDEF997 YRALMDEEDM1007 DDVVDADEYL 1017
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L0Q or .L0Q2 or .L0Q3 or :3L0Q;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:844; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR T790M mutant in complex with naquotinib | PDB:5Y9T | ||||
| Method | X-ray diffraction | Resolution | 3.25 Å | Mutation | Yes | [15] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LRTSPKANKE 758 ILDEAYVMAS768 VDNPHVCRLL778 GICLTSTVQL788 IMQLMPFGCL798 LDYVREHKDN 808 IGSQYLLNWC818 VQIAKGMNYL828 EDRRLVHRDL838 AARNVLVKTP848 QHVKITDFGL 858 AKLLGAEEKE868 YHAEGGKVPI878 KWMALESILH888 RIYTHQSDVW898 SYGVTVWELM 908 TFGSKPYDGI918 PASEISSILE928 KGERLPQPPI938 CTIDVYMIMV948 KCWMIDADSR 958 PKFRELIIEF968 SKMARDPQRY978 LVIQGDMDDV1010 VDADEYLIPQ1020 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8RC or .8RC2 or .8RC3 or :38RC;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:804 or .A:841 or .A:844; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoroacetyl)pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant (T790M/L858R) with covalent ligand NS-062 | PDB:5Y25 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [16] |
| PDB Sequence |
HAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LTSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGRA 859 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY915 DGIPASEISS 925 ILEKGERLPQ935 PPICTIDVYM945 IMVKCWMIDA955 DSRPKFRELI965 IEFSKMARDP 975 QRYLVIQGDE985 RMHLPSPTDS995 NFDDVVDADE1015 YL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8LU or .8LU2 or .8LU3 or :38LU;style chemicals stick;color identity;select .A:718 or .A:726 or .A:743 or .A:744 or .A:745 or .A:762 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:804 or .A:841 or .A:844 or .A:854; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.651
VAL726
3.997
ALA743
3.479
ILE744
4.122
LYS745
3.399
GLU762
3.869
LEU788
3.166
ILE789
4.385
MET790
3.418
GLN791
3.329
LEU792
3.628
|
|||||
| Ligand 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 | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063 | PDB:7JXQ | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [8] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KLLGAEVPIK879 WMALESILHR889 IYTHQSDVWS899 YGVTVWELMT909 FGSKPYDGIP 919 ASEISSILEK929 GERLPQPPIC939 TIDVYMIMRK949 CWMIDADSRP959 KFRELIIEFS 969 KMARDPQRYL979 VIQGDERMHL989 PSPTDSNFYR999 ALMDEEDM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VNS or .VNS2 or .VNS3 or :3VNS;style chemicals stick;color identity;select .D:726 or .D:743 or .D:744 or .D:745 or .D:747 or .D:749 or .D:751 or .D:755 or .D:758 or .D:759 or .D:762 or .D:763 or .D:766 or .D:775 or .D:776 or .D:777 or .D:788 or .D:789 or .D:790 or .D:854 or .D:855 or .D:856 or .D:857 or .D:858 or .D:860 or .D:861 or .D:864; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL726
3.840
ALA743
3.471
ILE744
3.641
LYS745
3.313
LEU747
3.538
GLU749
4.304
THR751
4.232
ALA755
4.290
GLU758
4.347
ILE759
3.709
GLU762
3.809
ALA763
4.106
MET766
3.312
CYS775
3.514
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(3) | PDB:5X2A | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [17] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KLLVPIKWMA882 LESILHRIYT892 HQSDVWSYGV902 TVWELMTFGS912 KPYDGIPASE 922 ISSILEKGER932 LPQPPICTID942 VYMIMRKCWM952 IDADSRPKFR962 ELIIEFSKMA 972 RDPQRYLVIQ982 GDERMHLPSP992 TDSNFYRALM1002 DEEDMVV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XO or .7XO2 or .7XO3 or :37XO;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:744 or .A:745 or .A:788 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:804 or .A:841 or .A:844 or .A:854 or .A:855 or .A:858; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.736
GLY719
4.377
VAL726
3.719
ALA743
3.460
ILE744
4.592
LYS745
3.306
LEU788
4.209
MET790
3.125
GLN791
3.708
LEU792
3.722
MET793
2.642
|
|||||
| Ligand Name: 1-{3-[2-Chloro-4-({5-[2-(2-Hydroxyethoxy)ethyl]-5h-Pyrrolo[3,2-D]pyrimidin-4-Yl}amino)phenoxy]phenyl}-3-Cyclohexylurea | Ligand Info | |||||
| Structure Description | EGFR Kinase domain T790M/L858R mutant with compound 4 | PDB:3W2R | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [7] |
| PDB Sequence |
APNQALLRIL
707 KETEFKKIKV717 LGSGAFGTVY727 KGLWIPEGEK737 VKIPVAIKEL747 REATSPKANK 757 EILDEAYVMA767 SVDNPHVCRL777 LGICLTSTVQ787 LIMQLMPFGC797 LLDYVREHKD 807 NIGSQYLLNW817 CVQIAKGMNY827 LEDRRLVHRD837 LAARNVLVKT847 PQHVKITDFG 857 RAKLVPIKWM881 ALESILHRIY891 THQSDVWSYG901 VTVWELMTFG911 SKPYDGIPAS 921 EISSILEKGE931 RLPQPPICTI941 DVYMIMVKCW951 MIDADSRPKF961 RELIIEFSKM 971 ARDPQRYLVI981 QGDESNFYRA1000 LMDEEDMDDV1010 VDADEYL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W2R or .W2R2 or .W2R3 or :3W2R;style chemicals stick;color identity;select .A:718 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:747 or .A:759 or .A:762 or .A:766 or .A:775 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855 or .A:856 or .A:858 or .A:997; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.926
PHE723
3.590
VAL726
3.709
ALA743
3.354
ILE744
4.332
LYS745
2.757
LEU747
3.762
ILE759
4.079
GLU762
4.039
MET766
3.708
CYS775
3.682
LEU788
3.663
ILE789
4.873
MET790
3.267
|
|||||
| Ligand Name: 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(5) | PDB:5X2C | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [17] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KLLKVPIKWM881 ALESILHRIY891 THQSDVWSYG901 VTVWELMTFG911 SKPYDGIPAS 921 EISSILEKGE931 RLPQPPICTI941 DVYMIMRKCW951 MIDADSRPKF961 RELIIEFSKM 971 ARDPQRYLVI981 QGDERMHLPS991 PTDSNFYRAL1001 MDEEDMDDVV1011 DADE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XR or .7XR2 or .7XR3 or :37XR;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:744 or .A:745 or .A:788 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855 or .A:858; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.716
GLY719
4.074
VAL726
3.415
ALA743
3.660
ILE744
4.511
LYS745
3.442
LEU788
3.966
MET790
3.345
GLN791
3.440
LEU792
3.707
MET793
2.710
|
|||||
| Ligand Name: N-{2-[4-({3-Chloro-4-[3-(Trifluoromethyl)phenoxy]phenyl}amino)-5h-Pyrrolo[3,2-D]pyrimidin-5-Yl]ethyl}-4-(Dimethylamino)butanamide | Ligand Info | |||||
| Structure Description | EGFR Kinase domain T790M/L858R mutant with compound 2 | PDB:3W2P | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [7] |
| PDB Sequence |
HAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GRAKLLGAEE866 KEYHAEGGKV876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE 906 LMTFGSKPYD916 GIPASEISSI926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD 956 SRPKFRELII966 EFSKMARDPQ976 RYLVIQGDER986 MHLPSDMDDV1010 VDADEYLI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W2P or .W2P2 or .W2P3 or :3W2P;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:747 or .A:759 or .A:762 or .A:766 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:800 or .A:841 or .A:844; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.587
GLY719
4.953
PHE723
4.267
VAL726
3.712
ALA743
3.402
ILE744
4.085
LYS745
3.454
LEU747
4.013
ILE759
3.603
GLU762
3.410
MET766
3.896
LEU788
3.197
|
|||||
| Ligand Name: (1r)-1-{6-({2-[(3r,4s)-3-Fluoro-4-Methoxypiperidin-1-Yl]pyrimidin-4-Yl}amino)-1-[(2s)-1,1,1-Trifluoropropan-2-Yl]-1h-Imidazo[4,5-C]pyridin-2-Yl}ethanol | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 41a | PDB:5CAS | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [18] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGRA 859 KLLVPIKWMA882 LESILHRIYT892 HQSDVWSYGV902 TVWELMTFGS912 KPYDGIPASE 922 ISSILEKGER932 LPQPPICTID942 VYMIMVKCWM952 IDADSRPKFR962 ELIIEFSKMA 972 RDPQRYLVIQ982 GDERMHLPSP992 TDSNFYMDDV1010 VDADEYLIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ZQ or .4ZQ2 or .4ZQ3 or :34ZQ;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:800 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.434
GLY719
3.259
PHE723
4.147
VAL726
3.350
ALA743
3.164
LYS745
3.001
GLU762
3.420
MET766
3.541
CYS775
3.666
MET790
3.395
|
|||||
| Ligand Name: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-04-125-02 | PDB:7JXP | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | Yes | [19] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KLVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK913 PYDGIPASEI 923 SSILEKGERL933 PQPPICTIDV943 YMIMRKCWMI953 DADSRPKFRE963 LIIEFSKMAR 973 DPQRYLVIQG983 DERMHLPSPT993 DSNFYRALMD1003 EEDM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JBJ or .JBJ2 or .JBJ3 or :3JBJ;style chemicals stick;color identity;select .D:726 or .D:743 or .D:744 or .D:745 or .D:747 or .D:751 or .D:755 or .D:758 or .D:759 or .D:762 or .D:763 or .D:766 or .D:775 or .D:776 or .D:777 or .D:788 or .D:789 or .D:790 or .D:854 or .D:855 or .D:856 or .D:857 or .D:858 or .D:861; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL726
3.688
ALA743
3.369
ILE744
3.504
LYS745
3.158
LEU747
3.300
THR751
4.385
ALA755
3.961
GLU758
3.356
ILE759
3.414
GLU762
3.331
ALA763
4.568
MET766
3.540
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/V948R) in complex with osimertinib and EAI045 | PDB:7JXM | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [19] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLV 876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE906 LMTFGSKPYD916 GIPASEISSI 926 LEKGERLPQP936 PICTIDVYMI946 MRKCWMIDAD956 SRPKFRELII966 EFSKMARDPQ 976 RYLVIQGDER986 MHLPSPTDSN996 FYRALMDEED1006 M
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9LL or .9LL2 or .9LL3 or :39LL;style chemicals stick;color identity;select .D:726 or .D:743 or .D:744 or .D:745 or .D:747 or .D:759 or .D:762 or .D:763 or .D:766 or .D:775 or .D:776 or .D:777 or .D:788 or .D:789 or .D:790 or .D:854 or .D:855 or .D:856 or .D:857 or .D:858; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL726
3.438
ALA743
3.263
ILE744
3.534
LYS745
3.237
LEU747
4.470
ILE759
3.395
GLU762
4.167
ALA763
3.819
MET766
3.928
CYS775
3.336
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(6) | PDB:5X2F | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [17] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KLLKVPIKWM881 ALESILHRIY891 THQSDVWSYG901 VTVWELMTFG911 SKPYDGIPAS 921 EISSILEKGE931 RLPQPPICTI941 DVYMIMRKCW951 MIDADSRPKF961 RELIIEFSKM 971 ARDPQRYLVI981 QGDERMHLPS991 PTDSNFYRAL1001 MDEEDMVVDA1013 D |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XU or .7XU2 or .7XU3 or :37XU;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:726 or .A:743 or .A:744 or .A:745 or .A:788 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855 or .A:858; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.917
GLY719
3.844
SER720
4.729
VAL726
3.903
ALA743
3.474
ILE744
4.593
LYS745
3.537
LEU788
4.150
MET790
3.345
GLN791
3.297
LEU792
3.345
|
|||||
| Ligand Name: N-(4-{[3-Chloro-4-(Pyridin-2-Ylmethoxy)phenyl]amino}-3-Cyano-7-Ethoxyquinolin-6-Yl)-4-(Dimethylamino)butanamide | Ligand Info | |||||
| Structure Description | EGFR kinase domain T790M/L858R mutant with HKI-272 | PDB:3W2Q | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [7] |
| PDB Sequence |
HAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GRAKLLGAEE866 KEYHAEGGKV876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE 906 LMTFGSKPYD916 GIPASEISSI926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD 956 SRPKFRELII966 EFSKMARDPQ976 RYLVIQGDER986 MHLPSPMDDV1010 VDADEYL |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HKI or .HKI2 or .HKI3 or :3HKI;style chemicals stick;color identity;select .A:718 or .A:726 or .A:743 or .A:744 or .A:745 or .A:759 or .A:762 or .A:763 or .A:766 or .A:777 or .A:788 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.719
VAL726
4.136
ALA743
3.443
ILE744
4.209
LYS745
3.043
ILE759
3.172
GLU762
3.433
ALA763
3.716
MET766
3.593
LEU777
4.474
LEU788
3.640
MET790
3.156
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1r)-1-{6-({2-[(3s,4r)-3-Fluoro-4-Methoxypiperidin-1-Yl]pyrimidin-4-Yl}amino)-1-[(2s)-1,1,1-Trifluoropropan-2-Yl]-1h-Imidazo[4,5-C]pyridin-2-Yl}ethanol | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 41b | PDB:5CAU | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [18] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGRA 859 KLVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK913 PYDGIPASEI 923 SSILEKGERL933 PQPPICTIDV943 YMIMVKCWMI953 DADSRPKFRE963 LIIEFSKMAR 973 DPQRYLVIQG983 DERMHLPSPT993 DSNFYMDDVV1011 DADEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ZR or .4ZR2 or .4ZR3 or :34ZR;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:800 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.474
GLY719
3.294
PHE723
4.121
VAL726
3.308
ALA743
3.159
LYS745
2.809
GLU762
3.344
MET766
3.525
CYS775
3.569
MET790
3.548
|
|||||
| Ligand Name: (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide | Ligand Info | |||||
| Structure Description | EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor | PDB:7LTX | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [20] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY915 DGIPASEISS 925 ILEKGERLPQ935 PPICTIDVYM945 IMRKCWMIDA955 DSRPKFRELI965 IEFSKMARDP 975 QRYLVIQGDE985 RMHLPSPTDS995 NFYRALMDEE1005 DM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YFA or .YFA2 or .YFA3 or :3YFA;style chemicals stick;color identity;select .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:747 or .A:751 or .A:755 or .A:758 or .A:759 or .A:762 or .A:763 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:854 or .A:855 or .A:856; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE723
4.461
VAL726
3.841
ALA743
3.386
ILE744
3.658
LYS745
3.288
LEU747
3.749
THR751
4.967
ALA755
3.664
GLU758
3.689
ILE759
3.431
GLU762
3.651
|
|||||
| Ligand Name: 2-Methyl-N-[2-(2-Methyl-2-Methylsulfonyl-Propoxy)pyrimidin-4-Yl]-1-Propan-2-Yl-Imidazo[4,5-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 30 | PDB:5CAP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [18] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GRAKVPIKWM881 ALESILHRIY891 THQSDVWSYG901 VTVWELMTFG911 SKPYDGIPAS 921 EISSILEKGE931 RLPQPPICTI941 DVYMIMVKCW951 MIDADSRPKF961 RELIIEFSKM 971 ARDPQRYLVI981 QGDERMHLPS991 PTDSNFYRAD1006 MDDVVDADEY1016 LIP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ZH or .4ZH2 or .4ZH3 or :34ZH;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.399
GLY719
4.111
PHE723
3.646
VAL726
3.242
ALA743
3.208
LYS745
2.765
GLU762
3.400
MET766
4.022
CYS775
3.722
MET790
3.470
|
|||||
| Ligand Name: N-(5-((4-(1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/V948R) in complex with AZ5104 | PDB:7JXL | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [19] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY915 DGIPASEISS 925 ILEKGERLPQ935 PPICTIDVYM945 IMRKCWMIDA955 DSRPKFRELI965 IEFSKMARDP 975 QRYLVIQGDE985 RMHLPSPTDS995 NFYRALMDEE1005 DM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VO7 or .VO72 or .VO73 or :3VO7;style chemicals stick;color identity;select .D:718 or .D:719 or .D:720 or .D:721 or .D:726 or .D:743 or .D:745 or .D:790 or .D:791 or .D:792 or .D:793 or .D:794 or .D:795 or .D:796 or .D:797 or .D:800 or .D:804 or .D:841 or .D:844 or .D:854 or .D:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.325
GLY719
3.727
SER720
3.669
GLY721
4.598
VAL726
3.349
ALA743
3.319
LYS745
4.314
MET790
3.928
GLN791
3.360
LEU792
3.787
MET793
3.087
|
|||||
| Ligand Name: N-{2-[4-(2-Aminoethyl)-4-Methoxypiperidin-1-Yl]pyrimidin-4-Yl}-2-Methyl-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 23 | PDB:5C8N | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [18] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELTSPKANKE 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YX or .4YX2 or .4YX3 or :34YX;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.671
GLY719
4.695
PHE723
3.470
VAL726
3.777
ALA743
3.250
LYS745
3.029
GLU762
3.966
MET766
3.421
CYS775
3.675
MET790
3.442
|
|||||
| Ligand Name: 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane | Ligand Info | |||||
| Structure Description | The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 | PDB:7VRA | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | Yes | [21] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGSLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KLLGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF910 GSKPYDGIPA 920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMVKC950 WMIDADSRPK960 FRELIIEFSK 970 MARDPQRYLV980 IQGDEEDMDD1009 VVDADEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I0A or .I0A2 or .I0A3 or :3I0A;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.432
GLY719
3.277
SER720
3.866
PHE723
3.228
VAL726
3.679
ALA743
3.396
LYS745
2.856
GLU762
4.758
CYS775
4.202
MET790
3.574
GLN791
3.202
LEU792
3.836
|
|||||
| Ligand Name: 6-[[2-(1-Cyclopropylsulfonylpyrazol-4-Yl)pyrimidin-4-Yl]amino]-~{n}-(Oxan-4-Yl)-1-Propan-2-Yl-Pyrrolo[3,2-C]pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13 | PDB:5HCY | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | Yes | [22] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELATSPKANK 757 EILDEAYVMA767 SVDNPHVCRL777 LGICLTSTVQ787 LIMQLMPFGC797 LLDYVREHKD 807 NIGSQYLLNW817 CVQIAKGMNY827 LEDRRLVHRD837 LAARNVLVKT847 PQHVKITDFG 857 RAKLLVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF910 GSKPYDGIPA 920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMVKC950 WMIDADSRPK960 FRELIIEFSK 970 MARDPQRYLV980 IQGDERMHLP990 SPTDSNFYDM1007 DDVVDADEYL1017 IP |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60D or .60D2 or .60D3 or :360D;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.597
GLY719
4.033
PHE723
3.149
VAL726
3.638
ALA743
3.101
LYS745
3.040
GLU762
3.952
MET766
3.524
CYS775
3.613
MET790
3.440
GLN791
2.949
|
|||||
| Ligand Name: 1-Cyclopentyl-N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-1h-Pyrrolo[3,2-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/L858R) with inhibitor compound 8 | PDB:4RJ8 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [23] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGRAK 860 LVPIKWMALE884 SILHRIYTHQ894 SDVWSYGVTV904 WELMTFGSKP914 YDGIPASEIS 924 SILEKGERLP934 QPPICTIDVY944 MIMVKCWMID954 ADSRPKFREL964 IIEFSKMARD 974 PQRYLVIQGD984 ERMHLPSPTD994 SNFYEDMDDV1010 VDADEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3QS or .3QS2 or .3QS3 or :33QS;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[2-[(3r,4s)-3-Fluoranyl-4-Methoxy-Piperidin-1-Yl]pyrimidin-4-Yl]-2-Methyl-1-Propan-2-Yl-Imidazo[4,5-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 33 | PDB:5CAQ | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [18] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LATSPKANKE 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 TDSNFYEEDM1007 DDVVDADEYL1017 I |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ZJ or .4ZJ2 or .4ZJ3 or :34ZJ;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Egfr-IN-69 | Ligand Info | |||||
| Structure Description | The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 | PDB:7VRE | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | Yes | [21] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELRSPKANKE 758 ILDEAYVMAS768 VDNPHVCRLL778 GICLTSTVQL788 IMQLMPFGSL798 LDYVREHKDN 808 IGSQYLLNWC818 VQIAKGMNYL828 EDRRLVHRDL838 AARNVLVKTP848 QHVKITDFGL 858 AKLLGAAAKV876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE906 LMTFGSKPYD 916 GIPASEISSI926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD956 SRPKFRELII 966 EFSKMARDPQ976 RYLVIQGDER986 MHLPSPTDSN996 FYRALMDEED1006 MDDVVDADEY 1016 LI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7VH or .7VH2 or .7VH3 or :37VH;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:728 or .A:743 or .A:745 or .A:762 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:804 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855 or .A:1001; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.539
GLY719
3.673
PHE723
4.164
VAL726
3.691
LYS728
4.752
ALA743
3.373
LYS745
3.026
GLU762
4.847
CYS775
4.167
MET790
3.915
GLN791
3.137
LEU792
3.689
MET793
2.807
|
|||||
| Ligand Name: 2,6-Dichloro-N-{2-[(2-{[(2s)-1-Hydroxypropan-2-Yl]amino}-6-Methylpyrimidin-4-Yl)amino]pyridin-4-Yl}benzamide | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/L858R) with inhibitor compound 1 | PDB:4RJ7 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [23] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 SPKANKEILD 761 EAYVMASVDN771 PHVCRLLGIC781 LTSTVQLIMQ791 LMPFGCLLDY801 VREHKDNIGS 811 QYLLNWCVQI821 AKGMNYLEDR831 RLVHRDLAAR841 NVLVKTPQHV851 KITDFGRAKL 861 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY915 DGIPASEISS 925 ILEKGERLPQ935 PPICTIDVYM945 IMVKCWMIDA955 DSRPKFRELI965 IEFSKMARDP 975 QRYLVIQGDE985 RMHLPSPTDS995 NFDMDDVVDA1013 DEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3R1 or .3R12 or .3R13 or :33R1;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1H-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5H-furo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/L858R) with inhibitor compound 27: ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine | PDB:5EDR | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [24] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LATSPKANKE 758 ILDEAYVMAS768 VDNPHVCRLL778 GICLTSTVQL788 IMQLMPFGCL798 LDYVREHKDN 808 IGSQYLLNWC818 VQIAKGMNYL828 EDRRLVHRDL838 AARNVLVKTP848 QHVKITDFGR 858 AVPIKWMALE884 SILHRIYTHQ894 SDVWSYGVTV904 WELMTFGSKP914 YDGIPASEIS 924 SILEKGERLP934 QPPICTIDVY944 MIMVKCWMID954 ADSRPKFREL964 IIEFSKMARD 974 PQRYLVIQGD984 ERMHLPSPTD994 SNFYEEDMDD1009 VVDADEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5N4 or .5N42 or .5N43 or :35N4;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:762 or .A:766 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:844; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-(1-(Cyclopropylsulfonyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)-1-isopropyl-2-methyl-1H-imidazo[4,5-c]pyridin-6-amine | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with azabenzimidazole compound 7 | PDB:5HCX | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [22] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELTSPKANKE 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 TDSNFDMDDV1010 VDADEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60B or .60B2 or .60B3 or :360B;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.670
GLY719
4.165
PHE723
3.059
VAL726
3.691
ALA743
3.233
LYS745
2.994
GLU762
3.875
MET766
3.609
CYS775
3.635
MET790
3.384
GLN791
2.971
|
|||||
| Ligand Name: N-{2-[1-(Cyclopropylsulfonyl)-1h-Pyrazol-4-Yl]pyrimidin-4-Yl}-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with a imidazopyridinyl-aminopyrimidine inhibitor | PDB:5HIC | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [25] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LATSPKANKE 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 TDSNFYEEDM1007 DDVVDADEYL1017 IP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .63N or .63N2 or .63N3 or :363N;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.638
GLY719
4.157
PHE723
3.131
VAL726
3.431
ALA743
3.151
LYS745
2.994
GLU762
3.953
MET766
3.535
CYS775
3.573
MET790
3.463
GLN791
2.952
|
|||||
| Ligand Name: N~2~-[2-Methyl-2-(Methylsulfonyl)propyl]-N~4~-[2-Methyl-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Yl]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 29 | PDB:5CAO | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [18] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LTSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGRA 859 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY915 DGIPASEISS 925 ILEKGERLPQ935 PPICTIDVYM945 IMVKCWMIDA955 DSRPKFRELI965 IEFSKMARDP 975 QRYLVIQGDE985 RMHLPSPTDS995 NFYREEDMDD1009 VVDADEYLIP1019 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ZG or .4ZG2 or .4ZG3 or :34ZG;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.401
GLY719
3.923
PHE723
3.849
VAL726
4.110
ALA743
3.222
LYS745
2.960
GLU762
4.855
MET766
3.617
CYS775
3.695
MET790
3.530
GLN791
3.061
|
|||||
| Ligand Name: 2-[1-[1-[(2~{s})-Butan-2-Yl]-6-[[2-(1-Cyclopropylsulfonylpyrazol-4-Yl)pyrimidin-4-Yl]amino]pyrazolo[4,3-C]pyridin-3-Yl]azetidin-3-Yl]propan-2-Ol | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with 3-azetidinyl azaindazole compound 21 | PDB:5HCZ | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | Yes | [22] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELTSPKANKE 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .60E or .60E2 or .60E3 or :360E;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.506
GLY719
4.179
PHE723
3.172
VAL726
3.404
ALA743
3.231
LYS745
3.168
GLU762
3.931
MET766
3.524
CYS775
3.652
MET790
3.337
GLN791
2.970
|
|||||
| Ligand Name: 4-[2-(4-Chlorophenyl)ethylamino]-~{n}-[4-(4-Methylpiperazin-1-Yl)phenyl]-2-Oxidanylidene-1~{h}-Pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with pyridone compound 2: 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide | PDB:5EM5 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [26] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGRAV 876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE906 LMTFGSKPYD916 GIPASEISSI 926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD956 SRPKFRELII966 EFSKMARDPQ 976 RYLVIQGDER986 MHLPSPTDSN996 FYEEDMDDVV1011 DADEYLIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5Q2 or .5Q22 or .5Q23 or :35Q2;style chemicals stick;color identity;select .A:718 or .A:726 or .A:743 or .A:744 or .A:745 or .A:762 or .A:766 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:804 or .A:844 or .A:854; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M/C797S in complex with LS_2_40 | PDB:7ER2 | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | Yes | [27] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGSLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGLAK 860 LLHAEGGKVP877 IKWMALESIL887 HRIYTHQSDV897 WSYGVTVWEL907 MTFGSKPYDG 917 IPASEISSIL927 EKGERLPQPP937 ICTIDVYMIM947 VKCWMIDADS957 RPKFRELIIE 967 FSKMARDPQR977 YLVIQGDERD1006 MDDVVDADEY1016 LI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JAU or .JAU2 or .JAU3 or :3JAU;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:804 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.706
GLY719
3.960
PHE723
3.807
VAL726
3.669
ALA743
3.388
LYS745
3.444
MET790
3.418
GLN791
3.383
LEU792
3.584
MET793
2.544
PRO794
3.551
|
|||||
| Ligand Name: 2,2-Dimethyl-3-[(4-{[2-Methyl-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Yl]amino}pyrimidin-2-Yl)amino]propanamide | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 24 | PDB:5CAL | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [18] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LATSPKANKE 758 ILDEAYVMAS768 VDNPHVCRLL778 GICLTSTVQL788 IMQLMPFGCL798 LDYVREHKDN 808 IGSQYLLNWC818 VQIAKGMNYL828 EDRRLVHRDL838 AARNVLVKTP848 QHVKITDFGR 858 AKVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK913 PYDGIPASEI 923 SSILEKGERL933 PQPPICTIDV943 YMIMVKCWMI953 DADSRPKFRE963 LIIEFSKMAR 973 DPQRYLVIQG983 DERMHLPSPT993 DSNFYEEDMD1008 DVVDADEYLI1018 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4Z8 or .4Z82 or .4Z83 or :34Z8;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.665
GLY719
4.534
PHE723
3.675
VAL726
3.862
ALA743
3.213
LYS745
3.436
GLU762
4.764
MET766
4.921
CYS775
3.934
MET790
3.483
GLN791
3.168
|
|||||
| Ligand Name: N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-2-(1h-Pyrazol-4-Yl)-3h-Imidazo[4,5-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/L858R) with inhibitor compound 4 | PDB:4RJ6 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [23] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGRAK 860 LVPIKWMALE884 SILHRIYTHQ894 SDVWSYGVTV904 WELMTFGSKP914 YDGIPASEIS 924 SILEKGERLP934 QPPICTIDVY944 MIMVKCWMID954 ADSRPKFREL964 IIEFSKMARD 974 PQRYLVIQGD984 ERMHLPSPTD994 SNFYDMDDVV1011 DADEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3R0 or .3R02 or .3R03 or :33R0;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:844 or .A:854 or .A:855 or .A:856; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(2-Azanylpyrimidin-4-Yl)amino]-~{n}-[4-(4-Methylpiperazin-1-Yl)phenyl]-2-Oxidanylidene-1~{h}-Pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with pyridone compound 19: 4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide | PDB:5EM6 | ||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | Yes | [26] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LTSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGRA 859 KLVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK913 PYDGIPASEI 923 SSILEKGERL933 PQPPICTIDV943 YMIMVKCWMI953 DADSRPKFRE963 LIIEFSKMAR 973 DPQRYLVIQG983 DERMHLPSPT993 DSNFYEEDMD1008 DVVDADEYLI1018 P |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5Q3 or .5Q32 or .5Q33 or :35Q3;style chemicals stick;color identity;select .A:718 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:788 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:804 or .A:844 or .A:854 or .A:855 or .A:856; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.441
PHE723
4.802
VAL726
4.005
ALA743
3.321
LYS745
3.184
GLU762
2.789
MET766
3.454
CYS775
3.647
LEU788
4.726
MET790
3.611
GLN791
2.726
|
|||||
| Ligand Name: N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-1-(Propan-2-Yl)-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/L858R) with inhibitor compound 6 | PDB:4RJ4 | ||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | Yes | [23] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGRA 859 KLVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK913 PYDGIPASEI 923 SSILEKGERL933 PQPPICTIDV943 YMIMVKCWMI953 DADSRPKFRE963 LIIEFSKMAR 973 DPQRYLVIQG983 DERMHLPSPT993 DSNFYEDMDD1009 VVDADEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3QW or .3QW2 or .3QW3 or :33QW;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r)-3-Methyl-1-(4-{[2-Methyl-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Yl]amino}pyrimidin-2-Yl)pyrrolidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 27 | PDB:5CAN | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [18] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELATSPKANK 757 EILDEAYVMA767 SVDNPHVCRL777 LGICLTSTVQ787 LIMQLMPFGC797 LLDYVREHKD 807 NIGSQYLLNW817 CVQIAKGMNY827 LEDRRLVHRD837 LAARNVLVKT847 PQHVKITDFG 857 RAKLVPIKWM881 ALESILHRIY891 THQSDVWSYG901 VTVWELMTFG911 SKPYDGIPAS 921 EISSILEKGE931 RLPQPPICTI941 DVYMIMVKCW951 MIDADSRPKF961 RELIIEFSKM 971 ARDPQRYLVI981 QGDERMHLPS991 PTDSNFYDMD1008 DVVDADEYLI1018 P |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ZB or .4ZB2 or .4ZB3 or :34ZB;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.696
GLY719
4.265
PHE723
4.491
VAL726
3.985
ALA743
3.199
LYS745
3.450
GLU762
4.387
MET766
3.624
CYS775
3.717
MET790
3.404
GLN791
2.973
|
|||||
| Ligand Name: N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M in complex with XTF-262 | PDB:5GMP | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [28] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELREATSPKA 755 NKEILDEAYV765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GCLLDYVREH 805 KDNIGSQYLL815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD 855 FGLAKLLGAV876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE906 LMTFGSKPYD 916 GIPASEISSI926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD956 SRPKFRELII 966 EFSKMARDPQ976 RYLVIQGDER986 MHLPRALMDE1004 EDMDDVVDAD1014 EYLIP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F62 or .F622 or .F623 or :3F62;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:728 or .A:743 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:844 or .A:854 or .A:1002; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(7-chloro-1H-indazol-3-yl)-7,7-dimethyl-2-(1H-pyrazol-4-yl)-5H-furo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/L858R) with inhibitor compound 15: ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine | PDB:5EDQ | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [24] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GRAVPIKWMA882 LESILHRIYT892 HQSDVWSYGV902 TVWELMTFGS912 KPYDGIPASE 922 ISSILEKGER932 LPQPPICTID942 VYMIMVKCWM952 IDADSRPKFR962 ELIIEFSKMA 972 RDPQRYLVIQ982 GDERMHLPSP992 TDSNFDMDDV1010 VDADEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5N3 or .5N32 or .5N33 or :35N3;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:762 or .A:766 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:797 or .A:844 or .A:854; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(2-Methoxyphenyl)amino]-~{n}-[4-(4-Methylpiperazin-1-Yl)phenyl]-2-Oxidanylidene-1~{h}-Pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | 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 | PDB:5EM7 | ||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | Yes | [26] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5Q4 or .5Q42 or .5Q43 or :35Q4;style chemicals stick;color identity;select .A:718 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:804 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Ligand Name: N-Tert-Butyl-5-{[(1-Methyl-1h-Pyrazol-5-Yl)sulfonyl]amino}pyrazolo[1,5-A]pyrimidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with a pyrazolopyrimidine inhibitor | PDB:5HIB | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | Yes | [25] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELREATSPKA 755 NKEILDEAYV765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GCLLDYVREH 805 KDNIGSQYLL815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD 855 FGRAKLLEYH870 AEGGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF 910 GSKPYDGIPA920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMVKC950 WMIDADSRPK 960 FRELIIEFSK970 MARDPQRYLV980 IQGDERMHLP990 SPTDSNFYRA1000 LDMDDVVDAD 1014 EYLI
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .63M or .63M2 or .63M3 or :363M;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-Methyl-N-{2-[4-(Methylsulfonyl)piperidin-1-Yl]pyrimidin-4-Yl}-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 17 | PDB:5C8M | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [18] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LATSPKANKE 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 TDSNFYEEDM1007 DDVVDADEYL1017 IP |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YW or .4YW2 or .4YW3 or :34YW;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(3-(5-chloro-2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yloxy)phenyl)acrylamide | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR 696-1022 T790M Mutant Covalently Binding to WZ4002 | PDB:3IKA | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [29] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0UN or .0UN2 or .0UN3 or :30UN;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:728 or .A:743 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one | Ligand Info | |||||
| Structure Description | The structure of co-crystals of 8r-B-EGFR T790M/C797S complex | PDB:6JRJ | ||||
| Method | X-ray diffraction | Resolution | 2.94 Å | Mutation | Yes | [30] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGSLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KLPIKWMALE884 SILHRIYTHQ894 SDVWSYGVTV904 WELMTFGSKP914 YDGIPASEIS 924 SILEKGERLP934 QPPICTIDVY944 MIMVKCWMID954 ADSRPKFREL964 IIEFSKMARD 974 PQRYLVIQGD984 ERMHLPMDDV1010 VDADEYLI
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C6O or .C6O2 or .C6O3 or :3C6O;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:744 or .A:745 or .A:762 or .A:766 or .A:775 or .A:788 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.682
GLY719
3.920
VAL726
4.110
ALA743
3.751
ILE744
4.677
LYS745
3.449
GLU762
3.410
MET766
4.455
CYS775
3.843
LEU788
3.762
MET790
3.480
GLN791
3.579
|
|||||
| Ligand Name: 1-Cyclopentyl-N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-1h-Imidazo[4,5-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase domain mutant "TMLR" with compound 1 | PDB:5C8K | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [18] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LATSPKANKE 758 ILDEAYVMAS768 VDNPHVCRLL778 GICLTSTVQL788 IMQLMPFGCL798 LDYVREHKDN 808 IGSQYLLNWC818 VQIAKGMNYL828 EDRRLVHRDL838 AARNVLVKTP848 QHVKITDFGR 858 AKVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK913 PYDGIPASEI 923 SSILEKGERL933 PQPPICTIDV943 YMIMVKCWMI953 DADSRPKFRE963 LIIEFSKMAR 973 DPQRYLVIQG983 DERMHLPSPT993 DSNFYEEDMD1008 DVVDADEYLI1018 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YV or .4YV2 or .4YV3 or :34YV;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M in complex with JTS-1-39 | PDB:5GTZ | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [31] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GLAKLLGAEE866 KKVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK 913 PYDGIPASEI923 SSILEKGERL933 PQPPICTIDV943 YMIMVKCWMI953 DADSRPKFRE 963 LIIEFSKMAR973 DPQRYLVIQG983 DERMHLPSPT993 DSNFYRALMD1003 EEDMDDVVDA 1013 DEYLIPQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .81C or .81C2 or .81C3 or :381C;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:728 or .A:743 or .A:745 or .A:762 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.338
GLY719
4.084
VAL726
3.559
LYS728
4.715
ALA743
3.408
LYS745
3.227
GLU762
3.524
MET790
3.778
GLN791
3.535
LEU792
3.646
MET793
2.861
|
|||||
| Ligand Name: (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one | Ligand Info | |||||
| Structure Description | Inactive conformation of EGFR (T790M/V948R) kinase in complex with BI-4020 | PDB:7KY0 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [32] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGLA 859 KLVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK913 PYDGIPASEI 923 SSILEKGERL933 PQPPICTIDV943 YMIMRKCWMI953 DADSRPKFRE963 LIIEFSKMAR 973 DPQRYLVIQG983 DERMHLPSPT993 DSNFYRALMD1003 EEDM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XA4 or .XA42 or .XA43 or :3XA4;style chemicals stick;color identity;select .D:716 or .D:717 or .D:718 or .D:719 or .D:720 or .D:721 or .D:726 or .D:743 or .D:745 or .D:775 or .D:790 or .D:791 or .D:792 or .D:793 or .D:794 or .D:795 or .D:796 or .D:797 or .D:841 or .D:842 or .D:844 or .D:854 or .D:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS716
3.781
VAL717
4.064
LEU718
3.512
GLY719
4.590
SER720
4.011
GLY721
4.965
VAL726
3.542
ALA743
3.658
LYS745
2.727
CYS775
4.120
MET790
3.389
GLN791
3.269
|
|||||
| Ligand Name: N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | EGFR kinase (T790M/L858R) with inhibitor compound 5 | PDB:4RJ5 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [23] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGRAV 876 PIKWMALESI886 LHRIYTHQSD896 VWSYGVTVWE906 LMTFGSKPYD916 GIPASEISSI 926 LEKGERLPQP936 PICTIDVYMI946 MVKCWMIDAD956 SRPKFRELII966 EFSKMARDPQ 976 RYLVIQGDER986 MHLPSPTDSN996 FYDMDDVVDA1013 DEYLIP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3QY or .3QY2 or .3QY3 or :33QY;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:743 or .A:745 or .A:762 or .A:766 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M in complex with LXX-6-26 | PDB:5GTY | ||||
| Method | X-ray diffraction | Resolution | 3.14 Å | Mutation | Yes | [33] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 KANKEILDEA 763 YVMASVDNPH773 VCRLLGICLT783 STVQLIMQLM793 PFGCLLDYVR803 EHKDNIGSQY 813 LLNWCVQIAK823 GMNYLEDRRL833 VHRDLAARNV843 LVKTPQHVKI853 TDFGLAKLLG 863 KVPIKWMALE884 SILHRIYTHQ894 SDVWSYGVTV904 WELMTFGSKP914 YDGIPASEIS 924 SILEKGERLP934 QPPICTIDVY944 MIMVKCWMID954 ADSRPKFREL964 IIEFSKMARD 974 PQRYLVIQGD984 ERMHLPSPTD994 SNFYRALMDE1004 EDMDDVVDAD1014 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .816 or .8162 or .8163 or :3816;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:726 or .A:743 or .A:744 or .A:745 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855 or .A:856 or .A:858; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.751
GLY719
3.293
SER720
3.884
VAL726
3.288
ALA743
2.673
ILE744
3.732
LYS745
3.531
MET766
4.516
CYS775
4.328
ARG776
3.108
LEU777
3.428
LEU788
3.203
ILE789
4.310
|
|||||
| Ligand Name: N-[2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138 | PDB:4WD5 | ||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | Yes | [34] |
| PDB Sequence |
PSGEAPNQAL
703 LRILKETEFK713 KIKVLGSGAF723 GTVYKGLWIP733 EGEKVKIPVA743 IKELREATSP 753 KANKEILDEA763 YVMASVDNPH773 VCRLLGICLT783 STVQLIMQLM793 PFGCLLDYVR 803 EHKDNIGSQY813 LLNWCVQIAK823 GMNYLEDRRL833 VHRDLAARNV843 LVKTPQHVKI 853 TDFGLAKLLG863 AEEKEYHAEG873 GKVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT 903 VWELMTFGSK913 PYDGIPASEI923 SSILEKGERL933 PQPPICTIDV943 YMIMVKCWMI 953 DADSRPKFRE963 LIIEFSKMAR973 DPQRYLVIQG983 DERMDVVDAD1014 EYLIPQQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3LH or .3LH2 or .3LH3 or :33LH;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:745 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{4-[(3-Chloro-4-Fluorophenyl)amino]-7-[(3s)-Tetrahydrofuran-3-Yloxy]quinazolin-6-Yl}-4-(Dimethylamino)butanamide | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR kinase T790M in complex with BIBW2992 | PDB:4G5P | ||||
| Method | X-ray diffraction | Resolution | 3.17 Å | Mutation | Yes | [35] |
| 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 RDVVDADEY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0WN or .0WN2 or .0WN3 or :30WN;style chemicals stick;color identity;select .A:718 or .A:726 or .A:728 or .A:743 or .A:745 or .A:762 or .A:766 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.662
VAL726
4.167
LYS728
4.122
ALA743
2.993
LYS745
2.943
GLU762
3.630
MET766
4.611
LEU788
4.154
ILE789
4.896
MET790
2.964
GLN791
3.411
LEU792
3.547
|
|||||
| Ligand Name: N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | PDB:5UG9 | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [36] |
| PDB Sequence |
ALLRILKETE
711 FKKIKVLGSG721 AFGTVYKGLW731 IPEGEKVKIP741 VAIKELRPKA755 NKEILDEAYV 765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GCLLDYVREH805 KDNIGSQYLL 815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD855 FGRAKLLGAE 865 EKEYHAEGGK875 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY 915 DGIPASEISS925 ILEKGERLPQ935 PPICTIDVYM945 IMRKCWMIDA955 DSRPKFRELI 965 IEFSKMARDP975 QRYLVIQGDE985
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8AM or .8AM2 or .8AM3 or :38AM;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:728 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:856; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.468
GLY719
3.188
SER720
3.603
PHE723
3.921
VAL726
3.791
LYS728
4.569
ALA743
3.365
LYS745
4.500
CYS775
3.823
MET790
3.756
GLN791
3.163
LEU792
3.789
|
|||||
| Ligand Name: Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide | Ligand Info | |||||
| Structure Description | EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide | PDB:5HG8 | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [37] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGRA 859 KLLGAEEKEY869 HAEGGKVPIK879 WMALESILHR889 IYTHQSDVWS899 YGVTVWELMT 909 FGSKPYDGIP919 ASEISSILEK929 GERLPQPPIC939 TIDVYMIMRK949 CWMIDADSRP 959 KFRELIIEFS969 KMARDPQRYL979 VIQGDERMHL989 PSPTDSNFYR999 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .634 or .6342 or .6343 or :3634;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:856; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.440
GLY719
3.885
VAL726
3.728
ALA743
3.430
LYS745
4.802
CYS775
3.724
MET790
3.830
GLN791
2.794
LEU792
3.863
MET793
2.725
|
|||||
| Ligand Name: N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | PDB:5UG8 | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | Yes | [36] |
| PDB Sequence |
ALLRILKETE
711 FKKIKVLGSG721 AFGTVYKGLW731 IPEGEKVKIP741 VAIKELRPKA755 NKEILDEAYV 765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GCLLDYVREH805 KDNIGSQYLL 815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD855 FGRAKLLGAE 865 EKEYHAEGGK875 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY 915 DGIPASEISS925 ILEKGERLPQ935 PPICTIDVYM945 IMRKCWMIDA955 DSRPKFRELI 965 IEFSKMARDP975 QRYLVIQGDE985
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8BP or .8BP2 or .8BP3 or :38BP;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:856; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.533
GLY719
3.181
SER720
3.530
PHE723
3.591
VAL726
3.881
ALA743
3.358
LYS745
4.415
CYS775
3.861
MET790
3.887
GLN791
3.163
LEU792
3.895
|
|||||
| Ligand Name: N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide | Ligand Info | |||||
| Structure Description | EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | PDB:5HG5 | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | Yes | [37] |
| PDB Sequence |
NQALLRILKE
709 TEFKKIKVLG719 SGAFGTVYKG729 LWIPEGEKVK739 IPVAIKELRE749 ATSPKANKEI 759 LDEAYVMASV769 DNPHVCRLLG779 ICLTSTVQLI789 MQLMPFGCLL799 DYVREHKDNI 809 GSQYLLNWCV819 QIAKGMNYLE829 DRRLVHRDLA839 ARNVLVKTPQ849 HVKITDFGRA 859 KLLGAEEKEY869 HAEGGKVPIK879 WMALESILHR889 IYTHQSDVWS899 YGVTVWELMT 909 FGSKPYDGIP919 ASEISSILEK929 GERLPQPPIC939 TIDVYMIMRK949 CWMIDADSRP 959 KFRELIIEFS969 KMARDPQRYL979 VIQGDERMHL989 PSPTDSNFYR999 AL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .633 or .6332 or .6333 or :3633;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:804 or .A:841 or .A:844 or .A:854 or .A:856; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.489
GLY719
4.008
VAL726
3.339
ALA743
3.406
LYS745
4.827
CYS775
3.757
MET790
3.741
GLN791
2.822
LEU792
3.701
MET793
2.737
PRO794
3.384
|
|||||
| Ligand Name: N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | PDB:5UGC | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | Yes | [36] |
| PDB Sequence |
ALLRILKETE
711 FKKIKVLGSG721 AFGTVYKGLW731 IPEGEKVKIP741 VAIKELRPKA755 NKEILDEAYV 765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GCLLDYVREH805 KDNIGSQYLL 815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD855 FGRAKLLGAE 865 EKEYHAEGGK875 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY 915 DGIPASEISS925 ILEKGERLPQ935 PPICTIDVYM945 IMRKCWMIDA955 DSRPKFRELI 965 IEFSKMARDP975 QRYLVIQGDE985
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8BS or .8BS2 or .8BS3 or :38BS;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:728 or .A:743 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:856; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.495
GLY719
3.186
SER720
3.879
PHE723
3.817
VAL726
3.730
LYS728
4.571
ALA743
3.321
CYS775
3.993
MET790
3.784
GLN791
3.117
LEU792
3.712
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(4-{[2-{[(3s)-1-Acetylpyrrolidin-3-Yl]amino}-9-(Propan-2-Yl)-9h-Purin-6-Yl]amino}phenyl)-1-Methylpiperazin-1-Ium | Ligand Info | |||||
| Structure Description | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | PDB:5UGA | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [36] |
| PDB Sequence |
LLRILKETEF
712 KKIKVLGSGA722 FGTVYKGLWI732 PEGEKVKIPV742 AIKELREATS752 PKANKEILDE 762 AYVMASVDNP772 HVCRLLGICL782 TSTVQLIMQL792 MPFGCLLDYV802 REHKDNIGSQ 812 YLLNWCVQIA822 KGMNYLEDRR832 LVHRDLAARN842 VLVKTPQHVK852 ITDFGRAKLL 862 GAEEKEYHAE872 GGKVPIKWMA882 LESILHRIYT892 HQSDVWSYGV902 TVWELMTFGS 912 KPYDGIPASE922 ISSILEKGER932 LPQPPICTID942 VYMIMRKCWM952 IDADSRPKFR 962 ELIIEFSKMA972 RDPQRYLVIQ982 GDE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8BM or .8BM2 or .8BM3 or :38BM;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:804 or .A:841 or .A:842 or .A:844 or .A:854 or .A:856; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.579
GLY719
3.695
SER720
3.688
PHE723
3.729
VAL726
3.357
ALA743
3.366
LYS745
4.043
CYS775
3.821
MET790
3.990
GLN791
3.125
LEU792
3.893
|
|||||
| Ligand Name: Bound form of PF-06459988; 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one | Ligand Info | |||||
| Structure Description | EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988) | PDB:5HG7 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [37] |
| PDB Sequence |
ALLRILKETE
711 FKKIKVLGSG721 AFGTVYKGLW731 IPEGEKVKIP741 VAIKELRSPK754 ANKEILDEAY 764 VMASVDNPHV774 CRLLGICLTS784 TVQLIMQLMP794 FGCLLDYVRE804 HKDNIGSQYL 814 LNWCVQIAKG824 MNYLEDRRLV834 HRDLAARNVL844 VKTPQHVKIT854 DFGRAKLLGA 864 EEKEYHAEGG874 KVPIKWMALE884 SILHRIYTHQ894 SDVWSYGVTV904 WELMTFGSKP 914 YDGIPASEIS924 SILEKGERLP934 QPPICTIDVY944 MIMRKCWMID954 ADSRPKFREL 964 IIEFSKMARD974 PQRYLVIQGD984
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .630 or .6302 or .6303 or :3630;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:856; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.454
GLY719
3.771
SER720
3.987
PHE723
3.625
VAL726
3.701
ALA743
3.406
LYS745
4.768
CYS775
3.775
MET790
3.615
GLN791
2.782
LEU792
3.798
|
|||||
| Ligand Name: Olidin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one | PDB:5HG9 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [37] |
| PDB Sequence |
ALLRILKETE
711 FKKIKVLGSG721 AFGTVYKGLW731 IPEGEKVKIP741 VAIKELRPKA755 NKEILDEAYV 765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GCLLDYVREH805 KDNIGSQYLL 815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD855 FGRAKLLGAE 865 EKEYHAEGGK875 VPIKWMALES885 ILHRIYTHQS895 DVWSYGVTVW905 ELMTFGSKPY 915 DGIPASEISS925 ILEKGERLPQ935 PPICTIDVYM945 IMRKCWMIDA955 DSRPKFRELI 965 IEFSKMARDP975 QRYLVIQGDE985
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .63A or .63A2 or .63A3 or :363A;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:723 or .A:726 or .A:743 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:856; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.589
GLY719
3.470
SER720
3.361
PHE723
3.239
VAL726
3.572
ALA743
3.454
CYS775
3.896
MET790
3.991
GLN791
2.978
LEU792
3.956
MET793
2.684
|
|||||
| Ligand Name: N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of EGFR(L858R/T790M/C797S) in complex with CH7233163 | PDB:6LUB | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [4] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGTVYK728 GLWIPEGEKV738 KIPVAIKETS752 PKANKEILDE 762 AYVMASVDNP772 HVCRLLGICL782 TSTVQLIMQL792 MPFGSLLDYV802 REHKDNIGSQ 812 YLLNWCVQIA822 KGMNYLEDRR832 LVHRDLAARN842 VLVKTPQHVK852 ITDFGRAKLL 862 GAAAAEYHAE872 GGKVPIKWMA882 LESILHRIYT892 HQSDVWSYGV902 TVWELMTFGS 912 KPYDGIPASE922 ISSILEKGER932 LPQPPICTID942 VYMIMVKCWM952 IDADSRPKFR 962 ELIIEFSKMA972 RDPQRYLVIQ982 GDERMHLPDM1007 DDVVDADEYL1017 I |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EUX or .EUX2 or .EUX3 or :3EUX;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:728 or .A:743 or .A:745 or .A:762 or .A:766 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.216
GLY719
4.929
VAL726
3.976
LYS728
3.554
ALA743
3.419
LYS745
3.177
GLU762
4.212
MET766
4.658
CYS775
3.543
MET790
3.361
GLN791
2.981
LEU792
3.431
|
|||||
| Ligand Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR kinase domain (L858R, T790M, V948R) in complex with the covalent inhibitor CO-1686 | PDB:5UWD | ||||
| Method | X-ray diffraction | Resolution | 3.06 Å | Mutation | Yes | [38] |
| PDB Sequence |
ALLRILKETE
711 FKKIKVLGSG721 AFGTVYKGLW731 IPEGEKVKIP741 VAIKELREAT751 SPKANKEILD 761 EAYVMASVDN771 PHVCRLLGIC781 LTSTVQLIMQ791 LMPFGCLLDY801 VREHKDNIGS 811 QYLLNWCVQI821 AKGMNYLEDR831 RLVHRDLAAR841 NVLVKTPQHV851 KITDFGRAKL 861 LKVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK913 PYDGIPASEI 923 SSILEKGERL933 PQPPICTIDV943 YMIMRKCWMI953 DADSRPKFRE963 LIIEFSKMAR 973 DPQRYLVIQG983 D
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8OV or .8OV2 or .8OV3 or :38OV;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:728 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:854 or .A:856; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.058
GLY719
4.469
VAL726
3.736
LYS728
4.320
ALA743
3.422
LYS745
3.323
CYS775
3.857
MET790
2.956
GLN791
3.306
LEU792
3.693
MET793
2.656
|
|||||
| Ligand Name: N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide | Ligand Info | |||||
| Structure Description | EGFR(T790M/V948R) in complex with LN3844 | PDB:6WXN | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [39] |
| PDB Sequence |
ALLRILKETE
711 FKKIKVLGSG721 AFGTVYKGLW731 IPEGEKVKIP741 VAIKELREAK754 ANKEILDEAY 764 VMASVDNPHV774 CRLLGICLTS784 TVQLIMQLMP794 FGCLLDYVRE804 HKDNIGSQYL 814 LNWCVQIAKG824 MNYLEDRRLV834 HRDLAARNVL844 VKTPQHVKIT854 DFGLAKLLVP 877 IKWMALESIL887 HRIYTHQSDV897 WSYGVTVWEL907 MTFGSKPYDG917 IPASEISSIL 927 EKGERLPQPP937 ICTIDVYMIM947 RKCWMIDADS957 RPKFRELIIE967 FSKMARDPQR 977 YLVIQGDERM987 HLPSPTDSNF997 YRALMDEEVD1012 AD
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UEJ or .UEJ2 or .UEJ3 or :3UEJ;style chemicals stick;color identity;select .D:718 or .D:726 or .D:743 or .D:744 or .D:745 or .D:747 or .D:759 or .D:762 or .D:763 or .D:766 or .D:775 or .D:776 or .D:777 or .D:780 or .D:788 or .D:789 or .D:790 or .D:791 or .D:792 or .D:793 or .D:794 or .D:795 or .D:796 or .D:841 or .D:842 or .D:844 or .D:854 or .D:855 or .D:856 or .D:857 or .D:858 or .D:861; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.748
VAL726
3.352
ALA743
3.282
ILE744
4.164
LYS745
3.037
LEU747
4.306
ILE759
3.290
GLU762
3.104
ALA763
3.636
MET766
3.266
CYS775
3.440
ARG776
3.370
LEU777
3.209
ILE780
4.185
LEU788
3.294
ILE789
4.554
|
|||||
| Ligand Name: 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one | Ligand Info | |||||
| Structure Description | EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 | PDB:6XL4 | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [40] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NQ1 or .NQ12 or .NQ13 or :3NQ1;style chemicals stick;color identity;select .A:726 or .A:743 or .A:744 or .A:745 or .A:762 or .A:763 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:854 or .A:855 or .A:856 or .A:857 or .A:858; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide | Ligand Info | |||||
| Structure Description | EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 | PDB:6XL4 | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [40] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q6K or .Q6K2 or .Q6K3 or :3Q6K;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:745 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:799 or .A:800 or .A:804 or .A:841 or .A:844 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.347
GLY719
3.948
PHE723
3.812
VAL726
3.530
ALA743
3.492
LYS745
4.908
MET790
3.492
GLN791
3.135
LEU792
3.606
MET793
2.633
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine | Ligand Info | |||||
| Structure Description | EGFR(T790M/V948R) in complex with LN2725 | PDB:6V5P | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [41] |
| PDB Sequence |
QALLRILKET
710 EFKKIKVLGS720 GAFGTVYKGL730 WIPEGEKVKI740 PVAIKELREA750 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGLAK 860 LLGAEEKEYH870 AEGGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF 910 GSKPYDGIPA920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMRKC950 WMIDADSRPK 960 FRELIIEFSK970 MARDPQRYLV980 IQGDERMHLP990 SPTDSNFYRA1000 LMDEEDMDDV 1010 VDAD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QP4 or .QP42 or .QP43 or :3QP4;style chemicals stick;color identity;select .A:718 or .A:720 or .A:726 or .A:743 or .A:744 or .A:745 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.271
SER720
4.941
VAL726
3.525
ALA743
3.380
ILE744
3.876
LYS745
2.794
LEU777
3.815
LEU788
2.943
ILE789
3.299
MET790
3.615
GLN791
3.210
LEU792
3.593
|
|||||
| Ligand Name: 3-(4-(4-Fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl)propan-1-ol | Ligand Info | |||||
| Structure Description | EGFR(T790M/V948R) in complex with LN2084 | PDB:6V5N | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [41] |
| PDB Sequence |
QALLRILKET
710 EFKKIKVLGS720 GAFGTVYKGL730 WIPEGEKVKI740 PVAIKELREA750 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGLAK 860 LLGAEEKEYH870 AEGGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF 910 GSKPYDGIPA920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMRKC950 WMIDADSRPK 960 FRELIIEFSK970 MARDPQRYLV980 IQGDERMHLP990 SPTDSNFYRA1000 LMDEEDMD |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QP7 or .QP72 or .QP73 or :3QP7;style chemicals stick;color identity;select .D:718 or .D:726 or .D:743 or .D:744 or .D:745 or .D:777 or .D:788 or .D:789 or .D:790 or .D:791 or .D:792 or .D:793 or .D:794 or .D:795 or .D:796 or .D:841 or .D:842 or .D:844 or .D:854 or .D:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.636
VAL726
3.172
ALA743
3.322
ILE744
4.192
LYS745
3.632
LEU777
3.635
LEU788
2.974
ILE789
3.517
MET790
3.189
GLN791
3.077
|
|||||
| Ligand Name: N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR(T790M/V948R) in complex with LN3753 | PDB:6WA2 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [39] |
| PDB Sequence |
QALLRILKET
710 EFKKIKVLGS720 GAFGTVYKGL730 WIPEGEKVKI740 PVAIKELREA750 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGLAK 860 LLGAEEKEYH870 AEGGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF 910 GSKPYDGIPA920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMRKC950 WMIDADSRPK 960 FRELIIEFSK970 MARDPQRYLV980 IQGDERMHLP990 SPTDSNFYRA1000 LMDEEDMDDV 1010 VDAD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TOV or .TOV2 or .TOV3 or :3TOV;style chemicals stick;color identity;select .D:718 or .D:726 or .D:743 or .D:744 or .D:745 or .D:766 or .D:775 or .D:776 or .D:777 or .D:788 or .D:789 or .D:790 or .D:791 or .D:792 or .D:793 or .D:794 or .D:795 or .D:796 or .D:797 or .D:841 or .D:842 or .D:844 or .D:854 or .D:855 or .D:856 or .D:857 or .D:858; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.544
VAL726
3.453
ALA743
3.388
ILE744
3.950
LYS745
2.836
MET766
3.400
CYS775
3.427
ARG776
3.237
LEU777
3.035
LEU788
3.627
ILE789
4.443
MET790
3.566
GLN791
3.310
LEU792
3.826
|
|||||
| Ligand Name: N-[7-methyl-1-[(3R)-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor. | PDB:5FEE | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [42] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSTVYKGL730 WIPEGEKVKI740 PVAIKESPKA755 NKEILDEAYV 765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GCLLDYVREH805 KDNIGSQYLL 815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD855 FGLAKLLEYH 870 AEGGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF910 GSKPYDGIPA 920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMVKC950 WMIDADSRPK960 FRELIIEFSK 970 MARDPQRYLV980 IQGDEMDDVV1011 DADEYLI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5X4 or .5X42 or .5X43 or :35X4;style chemicals stick;color identity;select .A:718 or .A:719 or .A:726 or .A:743 or .A:745 or .A:775 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:797 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[[4-[5-(4-fluorophenyl)-2-(2-methoxyethylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl]amino]-4-methoxyphenyl]propanamide | Ligand Info | |||||
| Structure Description | EGFR(T790M/V948R) in complex with LN2899 | PDB:6V66 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [41] |
| PDB Sequence |
QALLRILKET
710 EFKKIKVLGS720 GAFGTVYKGL730 WIPEGEKVKI740 PVAIKELREA750 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGLAK 860 LLGAEEKEYH870 AEGGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF 910 GSKPYDGIPA920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMRKC950 WMIDADSRPK 960 FRELIIEFSK970 MARDPQRYLV980 IQGDERMHLP990 SPTDSNFYRA1000 LMDEEDMDDV 1010 VDAD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QP1 or .QP12 or .QP13 or :3QP1;style chemicals stick;color identity;select .D:718 or .D:719 or .D:720 or .D:721 or .D:724 or .D:726 or .D:728 or .D:743 or .D:744 or .D:745 or .D:777 or .D:788 or .D:789 or .D:790 or .D:791 or .D:792 or .D:793 or .D:794 or .D:796 or .D:797 or .D:800 or .D:841 or .D:842 or .D:844 or .D:854 or .D:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.616
GLY719
3.780
SER720
3.771
GLY721
4.039
GLY724
4.900
VAL726
3.277
LYS728
4.933
ALA743
3.438
ILE744
4.199
LYS745
3.016
LEU777
3.858
LEU788
3.059
ILE789
3.654
|
|||||
| Ligand Name: N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]pyridin-2-yl]amino]-4-methoxyphenyl]propanamide | Ligand Info | |||||
| Structure Description | EGFR(T790M/V948R) in complex with LN2380 | PDB:6V6O | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [41] |
| PDB Sequence |
QALLRILKET
710 EFKKIKVLGS720 GAFGTVYKGL730 WIPEGEKVKI740 PVAIKELREA750 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGLAK 860 LLGAEEKEYH870 AEGGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF 910 GSKPYDGIPA920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMRKC950 WMIDADSRPK 960 FRELIIEFSK970 MARDPQRYLV980 IQGDERMHLP990 SPTDSNFYRA1000 LMDEEDMDDV 1010 VDAD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QQM or .QQM2 or .QQM3 or :3QQM;style chemicals stick;color identity;select .D:718 or .D:720 or .D:721 or .D:726 or .D:743 or .D:744 or .D:745 or .D:777 or .D:788 or .D:789 or .D:790 or .D:791 or .D:792 or .D:793 or .D:794 or .D:796 or .D:797 or .D:800 or .D:841 or .D:842 or .D:844 or .D:854 or .D:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.547
SER720
4.020
GLY721
4.331
VAL726
3.639
ALA743
3.374
ILE744
3.970
LYS745
2.920
LEU777
3.900
LEU788
2.993
ILE789
3.263
MET790
3.276
GLN791
3.235
|
|||||
| Ligand Name: N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Ligand Info | |||||
| Structure Description | EGFR(T790M/V948R) in complex with LN2057 | PDB:6V6K | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [41] |
| PDB Sequence |
QALLRILKET
710 EFKKIKVLGS720 GAFGTVYKGL730 WIPEGEKVKI740 PVAIKELREA750 TSPKANKEIL 760 DEAYVMASVD770 NPHVCRLLGI780 CLTSTVQLIM790 QLMPFGCLLD800 YVREHKDNIG 810 SQYLLNWCVQ820 IAKGMNYLED830 RRLVHRDLAA840 RNVLVKTPQH850 VKITDFGLAK 860 LLGAEEKEYH870 AEGGKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF 910 GSKPYDGIPA920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMRKC950 WMIDADSRPK 960 FRELIIEFSK970 MARDPQRYLV980 IQGDERMHLP990 SPTDSNFYRA1000 LMDEEDMDDV 1010 VDAD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QQJ or .QQJ2 or .QQJ3 or :3QQJ;style chemicals stick;color identity;select .D:718 or .D:726 or .D:743 or .D:744 or .D:745 or .D:777 or .D:788 or .D:789 or .D:790 or .D:791 or .D:792 or .D:793 or .D:794 or .D:795 or .D:796 or .D:797 or .D:798 or .D:799 or .D:800 or .D:841 or .D:842 or .D:844 or .D:854 or .D:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.214
VAL726
3.408
ALA743
3.379
ILE744
4.118
LYS745
3.000
LEU777
3.896
LEU788
2.990
ILE789
3.200
MET790
3.205
GLN791
3.166
LEU792
3.769
MET793
2.978
|
|||||
| Ligand Name: 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR double mutant (T790M/L858R) in complex with compound 6. | PDB:7OXB | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | Yes | [43] |
| PDB Sequence |
MGEAPNQALL
704 RILKETEFKK714 IKVLGSGAFG724 TVYKGLWIPE734 GEKVKIPVAI744 KELRSPKANK 757 EILDEAYVMA767 SVDNPHVCRL777 LGICLTSTVQ787 LIMQLMPFGC797 LLDYVREHKD 807 NIGSQYLLNW817 CVQIAKGMNY827 LEDRRLVHRD837 LAARNVLVKT847 PQHVKITDFG 857 RAKLLGHAEG873 GKVPIKWMAL883 ESILHRIYTH893 QSDVWSYGVT903 VWELMTFGSK 913 PYDGIPASEI923 SSILEKGERL933 PQPPICTIDV943 YMIMVKCWMI953 DADSRPKFRE 963 LIIEFSKMAR973 DPQRYLVIQG983 DERMHLPMDE1004 EDMDDVVDAD1014 EYLIP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .35Z or .35Z2 or .35Z3 or :335Z;style chemicals stick;color identity;select .A:718 or .A:723 or .A:726 or .A:728 or .A:743 or .A:745 or .A:762 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:796 or .A:797 or .A:800 or .A:841 or .A:842 or .A:844 or .A:854 or .A:855; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.348
PHE723
3.400
VAL726
4.184
LYS728
3.891
ALA743
3.124
LYS745
3.028
GLU762
4.382
MET790
3.874
GLN791
3.561
LEU792
3.838
|
|||||
| Ligand Name: 1-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | Ligand Info | |||||
| Structure Description | EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1a | PDB:5J9Z | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [44] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELREATSPKA 755 NKEILDEAYV765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GCLLDYVREH 805 KDNIGSQYLL815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD 855 FGLAKVPIKW880 MALESILHRI890 YTHQSDVWSY900 GVTVWELMTF910 GSKPYDGIPA 920 SEISSILEKG930 ERLPQPPICT940 IDVYMIMVKC950 WMIDADSRPK960 FRELIIEFSK 970 MARDPQRYLV980 IQGDERMMDD1009 VVDADEYLIP1019 Q
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HJ or .6HJ2 or .6HJ3 or :36HJ;style chemicals stick;color identity;select .A:718 or .A:719 or .A:723 or .A:726 or .A:743 or .A:744 or .A:745 or .A:762 or .A:766 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:800 or .A:841 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.761
GLY719
4.274
PHE723
4.062
VAL726
3.904
ALA743
3.173
ILE744
3.964
LYS745
3.692
GLU762
3.711
MET766
4.141
LEU788
3.708
ILE789
4.594
|
|||||
| Ligand Name: 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of EGFR 696-988 T790M in complex with LXX-6-34 | PDB:5GNK | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [45] |
| PDB Sequence |
EAPNQALLRI
706 LKETEFKKIK716 VLGSGAFGTV726 YKGLWIPEGE736 KVKIPVAIKE746 LREATSPKAN 756 KEILDEAYVM766 ASVDNPHVCR776 LLGICLTSTV786 QLIMQLMPFG796 CLLDYVREHK 806 DNIGSQYLLN816 WCVQIAKGMN826 YLEDRRLVHR836 DLAARNVLVK846 TPQHVKITDF 856 GLAKLLGVPI878 KWMALESILH888 RIYTHQSDVW898 SYGVTVWELM908 TFGSKPYDGI 918 PASEISSILE928 KGERLPQPPI938 CTIDVYMIMV948 KCWMIDADSR958 PKFRELIIEF 968 SKMARDPQRY978 LVIQGDE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .80U or .80U2 or .80U3 or :380U;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:726 or .A:743 or .A:744 or .A:745 or .A:766 or .A:775 or .A:776 or .A:777 or .A:788 or .A:789 or .A:790 or .A:791 or .A:792 or .A:793 or .A:796 or .A:797 or .A:799 or .A:800 or .A:841 or .A:844 or .A:853 or .A:854 or .A:855 or .A:856 or .A:858; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.660
GLY719
3.876
SER720
4.617
VAL726
3.707
ALA743
3.319
ILE744
4.209
LYS745
3.569
MET766
3.643
CYS775
3.507
ARG776
4.068
LEU777
3.808
LEU788
3.208
ILE789
4.569
MET790
3.001
|
|||||
| Ligand Name: N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide | Ligand Info | |||||
| Structure Description | EGFR T790M/C797S in complex with compound 6i | PDB:6JRX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [46] |
| PDB Sequence |
GEAPNQALLR
705 ILKETEFKKI715 KVLGSGAFGT725 VYKGLWIPEG735 EKVKIPVAIK745 ELREATSPKA 755 NKEILDEAYV765 MASVDNPHVC775 RLLGICLTST785 VQLIMQLMPF795 GSLLDYVREH 805 KDNIGSQYLL815 NWCVQIAKGM825 NYLEDRRLVH835 RDLAARNVLV845 KTPQHVKITD 855 FGLAKLLGAE868 YHAEGGKVPI878 KWMALESILH888 RIYTHQSDVW898 SYGVTVWELM 908 TFGSKPYDGI918 PASEISSILE928 KGERLPQPPI938 CTIDVYMIMV948 KCWMIDADSR 958 PKFRELIIEF968 SKMARDPQRY978 LVIQGDERMM1007 DDVVDADEYL1017 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9JO or .9JO2 or .9JO3 or :39JO;style chemicals stick;color identity;select .A:718 or .A:719 or .A:720 or .A:721 or .A:723 or .A:724 or .A:726 or .A:743 or .A:744 or .A:745 or .A:762 or .A:766 or .A:788 or .A:790 or .A:791 or .A:792 or .A:793 or .A:794 or .A:795 or .A:796 or .A:800 or .A:844 or .A:854 or .A:855; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU718
3.738
GLY719
3.496
SER720
3.598
GLY721
3.775
PHE723
3.399
GLY724
4.584
VAL726
3.613
ALA743
3.387
ILE744
4.298
LYS745
3.630
GLU762
2.962
MET766
4.513
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for the altered drug sensitivities of non-small cell lung cancer-associated mutants of human epidermal growth factor receptor. Oncogene. 2013 Jan 3;32(1):27-38. | ||||
| REF 2 | Ibrutinib targets mutant-EGFR kinase with a distinct binding conformation. Oncotarget. 2016 Oct 25;7(43):69760-69769. | ||||
| REF 3 | Insights into the aberrant activity of mutant EGFR kinase domain and drug recognition. Structure. 2013 Feb 5;21(2):209-19. | ||||
| REF 4 | CH7233163 Overcomes Osimertinib-Resistant EGFR-Del19/T790M/C797S Mutation. Mol Cancer Ther. 2020 Nov;19(11):2288-2297. | ||||
| REF 5 | Structural basis of mutant-selectivity and drug-resistance related to CO-1686. Oncotarget. 2017 Jun 21;8(32):53508-53517. | ||||
| REF 6 | The T790M mutation in EGFR kinase causes drug resistance by increasing the affinity for ATP. Proc Natl Acad Sci U S A. 2008 Feb 12;105(6):2070-5. | ||||
| REF 7 | Structure-Based Approach for the Discovery of Pyrrolo[3,2-d]pyrimidine-Based EGFR T790M/L858R Mutant Inhibitors. ACS Med Chem Lett. 2012 Dec 18;4(2):201-5. | ||||
| REF 8 | An allosteric inhibitor against the therapy-resistant mutant forms of EGFR in non-small cell lung cancer. Nat Cancer. 2022 Apr;3(4):402-417. | ||||
| REF 9 | Structural pharmacological studies on EGFR T790M/C797S. Biochem Biophys Res Commun. 2017 Jun 24;488(2):266-272. | ||||
| REF 10 | Mechanism for activation of mutated epidermal growth factor receptors in lung cancer. Proc Natl Acad Sci U S A. 2013 Sep 17;110(38):E3595-604. | ||||
| REF 11 | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J Med Chem. 2020 Oct 22;63(20):11725-11755. | ||||
| REF 12 | 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 13 | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J Med Chem. 2022 May 12;65(9):6643-6655. | ||||
| REF 14 | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci. 2019 Oct 4;10(46):10789-10801. | ||||
| REF 15 | Pharmacological and Structural Characterizations of Naquotinib, a Novel Third-Generation EGFR Tyrosine Kinase Inhibitor, in EGFR-Mutated Non-Small Cell Lung Cancer. Mol Cancer Ther. 2018 Apr;17(4):740-750. | ||||
| REF 16 | Selective and reversible modification of kinase cysteines with chlorofluoroacetamides. Nat Chem Biol. 2019 Mar;15(3):250-258. | ||||
| REF 17 | Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget. 2018 Jan 10;9(17):13652-13665. | ||||
| REF 18 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J Med Chem. 2015 Nov 25;58(22):8877-95. | ||||
| REF 19 | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors. doi:10.1038/s41467-022-30258-y. | ||||
| REF 20 | Quinazolinones as allosteric fourth-generation EGFR inhibitors for the treatment of NSCLC. Bioorg Med Chem Lett. 2022 Jul 15;68:128718. | ||||
| REF 21 | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J Med Chem. 2022 May 12;65(9):6840-6858. | ||||
| REF 22 | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor. J Med Chem. 2016 Oct 13;59(19):9080-9093. | ||||
| REF 23 | Discovery of selective and noncovalent diaminopyrimidine-based inhibitors of epidermal growth factor receptor containing the T790M resistance mutation. J Med Chem. 2014 Dec 11;57(23):10176-91. | ||||
| REF 24 | 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase. Bioorg Med Chem Lett. 2016 Jan 15;26(2):534-539. | ||||
| REF 25 | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2. Cancer Cell. 2016 Apr 11;29(4):477-493. | ||||
| REF 26 | Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR. ACS Med Chem Lett. 2015 Dec 17;7(1):100-4. | ||||
| REF 27 | Optimization of Brigatinib as New Wild-Type Sparing Inhibitors of EGFR(T790M/C797S) Mutants. ACS Med Chem Lett. 2022 Jan 7;13(2):196-202. | ||||
| REF 28 | A structure-guided optimization of pyrido[2,3-d]pyrimidin-7-ones as selective inhibitors of EGFR(L858R/T790M) mutant with improved pharmacokinetic properties. Eur J Med Chem. 2017 Jan 27;126:1107-1117. | ||||
| REF 29 | Novel mutant-selective EGFR kinase inhibitors against EGFR T790M. Nature. 2009 Dec 24;462(7276):1070-4. | ||||
| REF 30 | Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFR(L858R/T790M/C797S)). J Med Chem. 2019 Aug 8;62(15):7302-7308. | ||||
| REF 31 | Crystal structure of EGFR 696-1022 T790M in complex with JTS-1-39 | ||||
| REF 32 | Structural analysis of the macrocyclic inhibitor BI-4020 binding to the active and inactive conformations of EGFR kinase | ||||
| REF 33 | Discovery and characterization of a novel irreversible EGFR mutants selective and potent kinase inhibitor CHMFL-EGFR-26 with a distinct binding mode. Oncotarget. 2017 Mar 14;8(11):18359-18372. | ||||
| REF 34 | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138 | ||||
| REF 35 | Target binding properties and cellular activity of afatinib (BIBW 2992), an irreversible ErbB family blocker. J Pharmacol Exp Ther. 2012 Nov;343(2):342-50. | ||||
| REF 36 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J Med Chem. 2017 Apr 13;60(7):3002-3019. | ||||
| REF 37 | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J Med Chem. 2016 Mar 10;59(5):2005-24. | ||||
| REF 38 | Proteome-wide Map of Targets of T790M-EGFR-Directed Covalent Inhibitors. Cell Chem Biol. 2017 Nov 16;24(11):1388-1400.e7. | ||||
| REF 39 | Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites. J Med Chem. 2022 Jan 27;65(2):1370-1383. | ||||
| REF 40 | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors. Nat Commun. 2022 May 9;13(1):2530. | ||||
| REF 41 | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J Med Chem. 2020 Apr 23;63(8):4293-4305. | ||||
| REF 42 | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J Med Chem. 2016 Jul 28;59(14):6671-89. | ||||
| REF 43 | Discovery and optimization of covalent EGFR T790M/L858R mutant inhibitors. Bioorg Med Chem Lett. 2021 Nov 15;52:128406. | ||||
| REF 44 | Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR. Angew Chem Int Ed Engl. 2016 Aug 26;55(36):10909-12. | ||||
| REF 45 | Discovery of (R)-1-(3-(4-Amino-3-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (CHMFL-EGFR-202) as a Novel Irreversible EGFR Mutant Kinase Inhibitor with a Distinct Binding Mode. J Med Chem. 2017 Apr 13;60(7):2944-2962. | ||||
| REF 46 | Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-Alpha Motif Kinase (ZAK) Inhibitors. J Med Chem. 2020 Mar 12;63(5):2114-2130. | ||||
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