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 CO-1686 Ligand Info
Canonical SMILES CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC
InChI 1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
InChIKey HUFOZJXAKZVRNJ-UHFFFAOYSA-N
PubChem Compound ID 57335384
Drug Binding Sites of Target  Top
PDB ID: 5XDK      Crystal structure of EGFR 696-1022 T790M in complex with CO-1686
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [1]
PDB Sequence
GEAPNQALLR
705
ILKETEFKKI
715
KVLGSGAFGT
725
VYKGLWIPEG
735
EKVKIPVAIK
745

ELRATSPKAN
756
KEILDEAYVM
766
ASVDNPHVCR
776
LLGICLTSTV
786
QLIMQLMPFG
796

CLLDYVREHK
806
DNIGSQYLLN
816
WCVQIAKGMN
826
YLEDRRLVHR
836
DLAARNVLVK
846

TPQHVKITDF
856
GLAKLLGAEE
866
KEYHAEGGKV
876
PIKWMALESI
886
LHRIYTHQSD
896

VWSYGVTVWE
906
LMTFGSKPYD
916
GIPASEISSI
926
LEKGERLPQP
936
PICTIDVYMI
946

MVKCWMIDAD
956
SRPKFRELII
966
EFSKMARDPQ
976
RYLVIQGDER
986
MHLPDMDDVV
1011

DADEYLI
Residue
Distance (Å)
LEU718
3.553
GLY719
3.774
VAL726
3.557
LYS728
4.693
ALA743
3.132
MET790
3.665
GLN791
3.631
LEU792
3.323
MET793
2.626
Residue
Distance (Å)
PRO794
3.273
PHE795
4.806
GLY796
3.690
CYS797
1.829
LEU799
4.928
ASP800
3.934
ARG841
3.500
LEU844
3.364
THR854
4.390
PDB ID: 5XDL      Crystal structure of EGFR 696-1022 L858R in complex with CO-1686
Method X-ray diffraction Resolution 2.70 Å Mutation Yes [1]
PDB Sequence
GEAPNQALLR
705
ILKETEFKKI
715
KVLGSGAFGT
725
VYKGLWIPEG
735
EKVKIPVAIK
745

EEATSPKANK
757
EILDEAYVMA
767
SVDNPHVCRL
777
LGICLTSTVQ
787
LITQLMPFGC
797

LLDYVREHKD
807
NIGSQYLLNW
817
CVQIAKGMNY
827
LEDRRLVHRD
837
LAARNVLVKT
847

PQHVKITDFG
857
RAKLPIKWMA
882
LESILHRIYT
892
HQSDVWSYGV
902
TVWELMTFGS
912

KPYDGIPASE
922
ISSILEKGER
932
LPQPPICTID
942
VYMIMVKCWM
952
IDADSRPKFR
962

ELIIEFSKMA
972
RDPQRYLVIQ
982
GDERMHLPED
1006
MDDVVDADEY
1016
LI
Residue
Distance (Å)
LYS716
4.194
LEU718
3.678
GLY719
3.698
VAL726
3.624
LYS728
4.803
ALA743
3.501
LYS745
4.447
THR790
3.076
GLN791
3.930
LEU792
3.617
Residue
Distance (Å)
MET793
2.878
PRO794
3.150
PHE795
4.824
GLY796
3.523
CYS797
1.843
LEU799
4.598
ASP800
4.169
ARG841
3.293
LEU844
2.980
THR854
4.085
References  Top
REF 1 Structural basis of mutant-selectivity and drug-resistance related to CO-1686. Oncotarget. 2017 Jun 21;8(32):53508-53517.

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