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-cyclohexyl-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)C6CCCCC6
InChI 1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33)
InChIKey AHHAKQCKRCKTEH-UHFFFAOYSA-N
PubChem Compound ID 54761307
Drug Binding Sites of Target  Top
PDB ID: 5X2F      Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(6)
Method X-ray diffraction Resolution 2.20 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
MDEEDMVVDA
1013

D
Residue
Distance (Å)
LEU718
3.917
GLY719
3.844
SER720
4.729
VAL726
3.903
ALA743
3.474
ILE744
4.593
LYS745
3.537
LEU788
4.150
MET790
3.345
GLN791
3.297
LEU792
3.345
Residue
Distance (Å)
MET793
2.499
PRO794
3.530
PHE795
4.457
GLY796
3.383
CYS797
4.324
ASP800
4.737
ARG841
3.890
LEU844
3.658
THR854
4.134
ASP855
3.138
LEU858
4.399
PDB ID: 5X28      Crystal structure of EGFR 696-1022 L858R in complex with SKLB(6)
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
RMHLPSPYRA
1000
LMDEEDMDDV
1010

VDADEYLIPQ
1020
Residue
Distance (Å)
LEU718
3.602
GLY719
4.116
VAL726
3.912
ALA743
3.541
LYS745
3.747
GLU762
4.134
MET766
3.227
LEU788
4.100
THR790
3.518
GLN791
3.839
LEU792
3.808
Residue
Distance (Å)
MET793
2.502
PRO794
3.441
PHE795
4.462
GLY796
3.538
CYS797
4.778
ASP800
3.796
GLU804
3.268
LEU844
3.476
THR854
4.165
ASP855
4.897
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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