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 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine Ligand Info
Canonical SMILES CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C(=N3)N(C(=N4)NC5=CC=CC=C5)C6CCCC6
InChI 1S/C27H32N8/c1-33-15-17-34(18-16-33)22-13-11-21(12-14-22)29-26-28-19-24-25(32-26)35(23-9-5-6-10-23)27(31-24)30-20-7-3-2-4-8-20/h2-4,7-8,11-14,19,23H,5-6,9-10,15-18H2,1H3,(H,30,31)(H,28,29,32)
InChIKey QPOURHROVVCOHC-UHFFFAOYSA-N
PubChem Compound ID 54760383
Drug Binding Sites of Target  Top
PDB ID: 5X2C      Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(5)
Method X-ray diffraction Resolution 2.05 Å Mutation Yes [1]
PDB Sequence
NQALLRILKE
709
TEFKKIKVLG
719
SGAFGTVYKG
729
LWIPEGEKVK
739
IPVAIKELRE
749

ATSPKANKEI
759
LDEAYVMASV
769
DNPHVCRLLG
779
ICLTSTVQLI
789
MQLMPFGCLL
799

DYVREHKDNI
809
GSQYLLNWCV
819
QIAKGMNYLE
829
DRRLVHRDLA
839
ARNVLVKTPQ
849

HVKITDFGLA
859
KLLKVPIKWM
881
ALESILHRIY
891
THQSDVWSYG
901
VTVWELMTFG
911

SKPYDGIPAS
921
EISSILEKGE
931
RLPQPPICTI
941
DVYMIMRKCW
951
MIDADSRPKF
961

RELIIEFSKM
971
ARDPQRYLVI
981
QGDERMHLPS
991
PTDSNFYRAL
1001
MDEEDMDDVV
1011

DADE
Residue
Distance (Å)
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
Residue
Distance (Å)
PRO794
3.637
PHE795
4.395
GLY796
3.501
CYS797
4.169
ASP800
4.480
ARG841
4.504
LEU844
3.533
THR854
3.980
ASP855
3.324
LEU858
4.908
PDB ID: 5X27      Crystal structure of EGFR 696-1022 L858R in complex with SKLB(5)
Method X-ray diffraction Resolution 2.95 Å Mutation Yes [1]
PDB Sequence
EAPNQALLRI
706
LKETEFKKIK
716
VLGSGAFGTV
726
YKGLWIPEGE
736
KVKIPVAIKE
746

LREATSPKAN
756
KEILDEAYVM
766
ASVDNPHVCR
776
LLGICLTSTV
786
QLITQLMPFG
796

CLLDYVREHK
806
DNIGSQYLLN
816
WCVQIAKGMN
826
YLEDRRLVHR
836
DLAARNVLVK
846

TPQHVKITDF
856
GRAKLLGAEE
866
VPIKWMALES
885
ILHRIYTHQS
895
DVWSYGVTVW
905

ELMTFGSKPY
915
DGIPASEISS
925
ILEKGERLPQ
935
PPICTIDVYM
945
IMVKCWMIDA
955

DSRPKFRELI
965
IEFSKMARDP
975
QRYLVIQGDE
985
RMHLPEEDMD
1008
DVVDADEYLI
1018

PQ
Residue
Distance (Å)
LEU718
3.818
GLY719
4.167
VAL726
3.916
ALA743
3.449
LYS745
3.712
GLU762
4.009
MET766
3.026
LEU788
4.627
THR790
3.563
GLN791
4.027
LEU792
3.994
Residue
Distance (Å)
MET793
2.670
PRO794
3.372
PHE795
4.291
GLY796
3.436
CYS797
4.682
ASP800
4.002
GLU804
3.416
LEU844
3.686
THR854
3.959
ASP855
4.382
References  Top
REF 1 Structural insights into drug development strategy targeting EGFR T790M/C797S. Oncotarget. 2018 Jan 10;9(17):13652-13665.

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