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 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
Canonical SMILES CCC(=O)N1CCCC(C1)N2C3=NC(=NC=C3C(=C(C2=O)C4=C(C(=CC=C4)F)Cl)C)NC5=CC(=C(C=C5)N6CCN(CC6)C)C
InChI 1S/C34H39ClFN7O2/c1-5-29(44)42-13-7-8-24(20-42)43-32-26(22(3)30(33(43)45)25-9-6-10-27(36)31(25)35)19-37-34(39-32)38-23-11-12-28(21(2)18-23)41-16-14-40(4)15-17-41/h6,9-12,18-19,24H,5,7-8,13-17,20H2,1-4H3,(H,37,38,39)/t24-/m0/s1
InChIKey REZLHNFSSBBSFC-DEOSSOPVSA-N
PubChem Compound ID 137436802
Drug Binding Sites of Target  Top
PDB ID: 6JRK      The structure of co-crystals of 8r-B-EGFR WT complex
Method X-ray diffraction Resolution 2.80 Å Mutation Yes [1]
PDB Sequence
GEAPNQALLR
705
ILKETEFKKI
715
KVLGSGAFGT
725
VYKGLWIPEG
735
EKVKIPVAIK
745

ELNKEILDEA
763
YVMASVDNPH
773
VCRLLGICLT
783
STVQLITQLM
793
PFGCLLDYVR
803

EHKDNIGSQY
813
LLNWCVQIAK
823
GMNYLEDRRL
833
VHRDLAARNV
843
LVKTPQHVKI
853

TDFGLAKVPI
878
KWMALESILH
888
RIYTHQSDVW
898
SYGVTVWELM
908
TFGSKPYDGI
918

PASEISSILE
928
KGERLPQPPI
938
CTIDVYMIMV
948
KCWMIDADSR
958
PKFRELIIEF
968

SKMARDPQRY
978
LVIQGDERME
1005
DMDDVVDADE
1015
YLI
Residue
Distance (Å)
LEU718
3.709
GLY719
3.547
VAL726
4.044
ALA743
3.693
ILE744
4.728
LYS745
3.498
GLU762
3.447
MET766
3.270
CYS775
3.961
LEU788
3.315
THR790
2.879
Residue
Distance (Å)
GLN791
3.537
LEU792
3.925
MET793
2.921
PRO794
3.338
PHE795
4.585
GLY796
3.585
CYS797
3.790
ARG841
3.513
LEU844
3.410
THR854
3.765
ASP855
4.553
PDB ID: 6JRJ      The structure of co-crystals of 8r-B-EGFR T790M/C797S complex
Method X-ray diffraction Resolution 2.94 Å Mutation Yes [1]
PDB Sequence
GEAPNQALLR
705
ILKETEFKKI
715
KVLGSGAFGT
725
VYKGLWIPEG
735
EKVKIPVAIK
745

ELSPKANKEI
759
LDEAYVMASV
769
DNPHVCRLLG
779
ICLTSTVQLI
789
MQLMPFGSLL
799

DYVREHKDNI
809
GSQYLLNWCV
819
QIAKGMNYLE
829
DRRLVHRDLA
839
ARNVLVKTPQ
849

HVKITDFGLA
859
KLPIKWMALE
884
SILHRIYTHQ
894
SDVWSYGVTV
904
WELMTFGSKP
914

YDGIPASEIS
924
SILEKGERLP
934
QPPICTIDVY
944
MIMVKCWMID
954
ADSRPKFREL
964

IIEFSKMARD
974
PQRYLVIQGD
984
ERMHLPMDDV
1010
VDADEYLI
Residue
Distance (Å)
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
Residue
Distance (Å)
LEU792
4.079
MET793
2.883
PRO794
3.429
PHE795
4.556
GLY796
3.726
SER797
3.577
ASP800
4.925
ARG841
3.181
LEU844
3.476
THR854
3.494
ASP855
3.817
References  Top
REF 1 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.

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