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 N-{4-[(3-Chloro-4-Fluorophenyl)amino]-7-[(3s)-Tetrahydrofuran-3-Yloxy]quinazolin-6-Yl}-4-(Dimethylamino)butanamide Ligand Info
Canonical SMILES CN(C)CCCC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4
InChI 1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h5-6,10-12,14,16H,3-4,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1
InChIKey JSENTLOBWVHLNR-INIZCTEOSA-N
PubChem Compound ID 60147041
Drug Binding Sites of Target  Top
PDB ID: 4G5J      Crystal structure of EGFR kinase in complex with BIBW2992
Method X-ray diffraction Resolution 2.80 Å Mutation No [1]
PDB Sequence
GEAPNQALLR
705
ILKETEFKKI
715
KVLGSTVYKG
729
LWIPEGEKVK
739
IPVAIKEKEI
759

LDEAYVMASV
769
DNPHVCRLLG
779
ICLTSTVQLI
789
TQLMPFGCLL
799
DYVREHKDNI
809

GSQYLLNWCV
819
QIAKGMNYLE
829
DRRLVHRDLA
839
ARNVLVKTPQ
849
HVKITDFGLA
859

KLLGAEEKEY
869
HAEGGKVPIK
879
WMALESILHR
889
IYTHQSDVWS
899
YGVTVWELMT
909

FGSKPYDGIP
919
ASEISSILEK
929
GERLPQPPIC
939
TIDVYMIMVK
949
CWMIDADSRP
959

KFRELIIEFS
969
KMARDPQRYL
979
VIQGDERMHL
989
PSPTDSNFYR
999
ALMDEEDMDD
1009

VVDADEY
Residue
Distance (Å)
LEU718
3.841
VAL726
4.473
LYS728
3.186
ALA743
2.981
ILE744
4.828
LYS745
3.484
GLU762
3.269
MET766
3.083
LEU788
3.714
ILE789
4.579
THR790
3.188
GLN791
3.738
Residue
Distance (Å)
LEU792
3.739
MET793
3.324
PRO794
3.526
PHE795
4.218
GLY796
3.269
CYS797
1.841
LEU799
4.521
ASP800
3.570
ARG841
3.850
LEU844
3.410
THR854
3.915
ASP855
4.469
PDB ID: 4G5P      Crystal structure of EGFR kinase T790M in complex with BIBW2992
Method X-ray diffraction Resolution 3.17 Å Mutation Yes [1]
PDB Sequence
GEAPNQALLR
705
ILKETEFKKI
715
KVLGSGAFGT
725
VYKGLWIPEG
735
EKVKIPVAIK
745

ELREATSPKA
755
NKEILDEAYV
765
MASVDNPHVC
775
RLLGICLTST
785
VQLIMQLMPF
795

GCLLDYVREH
805
KDNIGSQYLL
815
NWCVQIAKGM
825
NYLEDRRLVH
835
RDLAARNVLV
845

KTPQHVKITD
855
FGLAKLLGAE
865
EKEYHAEGGK
875
VPIKWMALES
885
ILHRIYTHQS
895

DVWSYGVTVW
905
ELMTFGSKPY
915
DGIPASEISS
925
ILEKGERLPQ
935
PPICTIDVYM
945

IMVKCWMIDA
955
DSRPKFRELI
965
IEFSKMARDP
975
QRYLVIQGDE
985
RDVVDADEY
Residue
Distance (Å)
LEU718
3.662
VAL726
4.167
LYS728
4.122
ALA743
2.993
LYS745
2.943
GLU762
3.630
MET766
4.611
LEU788
4.154
ILE789
4.896
MET790
2.964
GLN791
3.411
LEU792
3.547
Residue
Distance (Å)
MET793
3.344
PRO794
3.509
PHE795
4.135
GLY796
2.814
CYS797
1.828
LEU799
4.935
ASP800
3.143
ARG841
4.274
LEU844
3.556
THR854
4.715
ASP855
3.687
References  Top
REF 1 Target binding properties and cellular activity of afatinib (BIBW 2992), an irreversible ErbB family blocker. J Pharmacol Exp Ther. 2012 Nov;343(2):342-50.

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