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 Propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(propanoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate Ligand Info
Canonical SMILES CCC(=O)NC1=CC(=C(C=C1N(C)CCN(C)C)OC)NC2=NC=C(C(=N2)C3=CN(C4=CC=CC=C43)C)C(=O)OC(C)C
InChI 1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)
InChIKey CINKQTDSFCVDKO-UHFFFAOYSA-N
PubChem Compound ID 162639267
Drug Binding Sites of Target  Top
PDB ID: 7A6K      Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [1]
PDB Sequence
NQALLRILKE
709
TEFKKIKVLG
719
SGAFGTVYKG
729
LWIPEGEKVK
739
IPVAIKELRE
749

ATSEILDEAY
764
VMASVDNPHV
774
CRLLGICLTS
784
TVQLIMQLMP
794
FGCLLDYVRE
804

HKDNIGSQYL
814
LNWCVQIAKG
824
MNYLEDRRLV
834
HRDLAARNVL
844
VKTPQHVKIT
854

DFGLAKKVPI
878
KWMALESILH
888
RIYTHQSDVW
898
SYGVTVWELM
908
TFGSKPYDGI
918

PASEISSILE
928
KGERLPQPPI
938
CTIDVYMIMR
948
KCWMIDADSR
958
PKFRELIIEF
968

SKMARDPQRY
978
LVIQGD
Residue
Distance (Å)
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
Residue
Distance (Å)
LEU792
3.732
MET793
2.944
PRO794
3.990
GLY796
3.436
CYS797
1.816
LEU799
4.767
ASP800
3.482
ARG841
3.464
ASN842
4.269
LEU844
3.440
THR854
3.514
ASP855
3.475
PDB ID: 7B85      Crystal Structure of EGFR-WT in Complex with TAK-788
Method X-ray diffraction Resolution 2.50 Å Mutation No [1]
PDB Sequence
EAPNQALLRI
706
LKETEFKKIK
716
VLGSGAFGTV
726
YKGLWIPEGE
736
KVKIPVAIKE
746

LSPKANKEIL
760
DEAYVMASVD
770
NPHVCRLLGI
780
CLTSTVQLIT
790
QLMPFGCLLD
800

YVREHKDNIG
810
SQYLLNWCVQ
820
IAKGMNYLED
830
RRLVHRDLAA
840
RNVLVKTPQH
850

VKITDFGLAK
860
LLGAEEKEYH
870
AEKVPIKWMA
882
LESILHRIYT
892
HQSDVWSYGV
902

TVWELMTFGS
912
KPYDGIPASE
922
ISSILEKGER
932
LPQPPICTID
942
VYMIMVKCWM
952

IDADSRPKFR
962
ELIIEFSKMA
972
RDPQRYLVIQ
982
GDEPTDSNFY
998
RALMDEEDMD
1008

DVVDADEYLI
1018
PQ
Residue
Distance (Å)
LEU718
3.488
GLY719
3.718
PHE723
3.470
VAL726
3.495
LYS728
4.450
ALA743
3.217
ILE744
3.693
LYS745
3.496
GLU762
4.153
CYS775
4.173
LEU788
3.718
THR790
3.208
Residue
Distance (Å)
GLN791
3.697
LEU792
3.765
MET793
2.816
PRO794
3.327
PHE795
4.622
GLY796
3.348
CYS797
1.820
ASP800
3.365
ARG841
3.353
LEU844
3.370
THR854
4.433
ASP855
4.050
References  Top
REF 1 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.

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