Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T59328 Target Info
Target Name Epidermal growth factor receptor (EGFR)
Synonyms Receptor tyrosine-protein kinase erbB-1; Proto-oncogene c-ErbB-1; HER1; ERBB1; ERBB
Target Type Successful Target
Gene Name EGFR
Biochemical Class Kinase
UniProt ID
EGFR_HUMAN
Ligand General Information  Top
Ligand Name N-[3-[[4-[5-(4-fluorophenyl)-2-(2-methoxyethylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl]amino]-4-methoxyphenyl]propanamide Ligand Info
Canonical SMILES CCC(=O)NC1=CC(=C(C=C1)OC)NC2=NC=CC(=C2)C3=C(NC(=N3)SCCOC)C4=CC=C(C=C4)F
InChI 1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
InChIKey ROSRKSKXAAIZOG-UHFFFAOYSA-N
PubChem Compound ID 146035924
Drug Binding Sites of Target  Top
PDB ID: 6V66      EGFR(T790M/V948R) in complex with LN2899
Method X-ray diffraction Resolution 1.79 Å Mutation Yes [1]
PDB Sequence
QALLRILKET
710
EFKKIKVLGS
720
GAFGTVYKGL
730
WIPEGEKVKI
740
PVAIKELREA
750

TSPKANKEIL
760
DEAYVMASVD
770
NPHVCRLLGI
780
CLTSTVQLIM
790
QLMPFGCLLD
800

YVREHKDNIG
810
SQYLLNWCVQ
820
IAKGMNYLED
830
RRLVHRDLAA
840
RNVLVKTPQH
850

VKITDFGLAK
860
LLGAEEKEYH
870
AEGGKVPIKW
880
MALESILHRI
890
YTHQSDVWSY
900

GVTVWELMTF
910
GSKPYDGIPA
920
SEISSILEKG
930
ERLPQPPICT
940
IDVYMIMRKC
950

WMIDADSRPK
960
FRELIIEFSK
970
MARDPQRYLV
980
IQGDERMHLP
990
SPTDSNFYRA
1000

LMDEEDMDDV
1010
VDAD
Residue
Distance (Å)
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
Residue
Distance (Å)
MET790
3.431
GLN791
3.213
LEU792
3.652
MET793
2.860
PRO794
3.693
GLY796
3.404
CYS797
1.766
ASP800
3.600
ARG841
3.412
ASN842
4.385
LEU844
3.340
THR854
3.475
ASP855
3.419
PDB ID: 6VHP      Wild type EGFR in complex with LN2899
Method X-ray diffraction Resolution 3.60 Å Mutation No [1]
PDB Sequence
GEAPNQALLR
705
ILKETEFKKI
715
KVLGSGAFGT
725
VYKGLWIPEG
735
EKVKIPVAIK
745

ELREATSPKA
755
NKEILDEAYV
765
MASVDNPHVC
775
RLLGICLTST
785
VQLITQLMPF
795

GCLLDYVREH
805
KDNIGSQYLL
815
NWCVQIAKGM
825
NYLEDRRLVH
835
RDLAARNVLV
845

KTPQHVKITD
855
FGLAKLLGAE
868
YHAEKVPIKW
880
MALESILHRI
890
YTHQSDVWSY
900

GVTVWELMTF
910
GSKPYDGIPA
920
SEISSILEKG
930
ERLPQPPICT
940
IDVYMIMVKC
950

WMIDADSRPK
960
FRELIIEFSK
970
MARDPQRYLV
980
IQGDMHLPSL
1001
MDEEDMDDVV
1011

DADEYLIP
Residue
Distance (Å)
LEU718
3.219
GLY719
4.732
PHE723
3.573
VAL726
3.569
ALA743
3.284
ILE744
4.621
LYS745
3.532
GLU762
4.085
MET766
3.668
LEU777
3.793
LEU788
3.226
ILE789
3.944
Residue
Distance (Å)
THR790
3.446
GLN791
3.565
LEU792
3.944
MET793
2.997
PRO794
3.258
GLY796
3.404
CYS797
1.766
ASP800
3.161
ARG841
4.112
LEU844
3.529
THR854
4.532
References  Top
REF 1 Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J Med Chem. 2020 Apr 23;63(8):4293-4305.

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