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 G6976 Ligand Info
Canonical SMILES CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O
InChI 1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
InChIKey VWVYILCFSYNJHF-UHFFFAOYSA-N
PubChem Compound ID 3501
Drug Binding Sites of Target  Top
PDB ID: 5XGM      Crystal structure of EGFR 696-1022 T790M in complex with Go6976
Method X-ray diffraction Resolution 2.95 Å Mutation Yes [1]
PDB Sequence
GEAPNQALLR
705
ILKETEFKKI
715
KVLGSGAGTV
726
YKGLWIPEGE
736
KVKIPVAIKE
746

LRSPKANKEI
759
LDEAYVMASV
769
DNPHVCRLLG
779
ICLTSTVQLI
789
MQLMPFGCLL
799

DYVREHKDNI
809
GSQYLLNWCV
819
QIAKGMNYLE
829
DRRLVHRDLA
839
ARNVLVKTPQ
849

HVKITDFGLK
875
VPIKWMALES
885
ILHRIYTHQS
895
DVWSYGVTVW
905
ELMTFGSKPY
915

DGIPASEISS
925
ILEKGERLPQ
935
PPICTIDVYM
945
IMVKCWMIDA
955
DSRPKFRELI
965

IEFSKMARDP
975
QRYLVIQGDE
985
RMLPDMDDVV
1011
DADEYLIP
Residue
Distance (Å)
LEU718
3.926
GLY719
4.664
VAL726
3.699
ALA743
3.447
LYS745
3.254
GLU762
4.848
MET790
4.165
Residue
Distance (Å)
GLN791
3.957
LEU792
4.168
MET793
3.240
PRO794
3.735
PHE795
4.663
GLY796
3.572
LEU844
3.772
PDB ID: 5XGN      Crystal structure of EGFR 696-1022 T790M/C797S in complex with Go6976
Method X-ray diffraction Resolution 3.00 Å Mutation Yes [1]
PDB Sequence
EAPNQALLRI
706
LKETEFKKIK
716
VLGSGAFGTV
726
YKGLWIPEGE
736
KVKIPVAIKE
746

LREATSPKAN
756
KEILDEAYVM
766
ASVDNPHVCR
776
LLGICLTSTV
786
QLIMQLMPFG
796

SLLDYVREHK
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
MHVDADEYLI
1018

PQ
Residue
Distance (Å)
LEU718
3.667
GLY719
4.738
SER720
4.672
GLY721
4.686
PHE723
2.742
GLY724
4.740
VAL726
4.186
ALA743
3.572
LYS745
4.377
CYS775
4.661
MET790
3.318
Residue
Distance (Å)
GLN791
3.379
LEU792
3.902
MET793
2.792
PRO794
4.152
PHE795
4.480
GLY796
3.172
SER797
4.472
ASN842
4.994
LEU844
3.559
THR854
3.361
ASP855
3.103
References  Top
REF 1 Structural pharmacological studies on EGFR T790M/C797S. Biochem Biophys Res Commun. 2017 Jun 24;488(2):266-272.

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