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 (1r)-1-{6-({2-[(3r,4s)-3-Fluoro-4-Methoxypiperidin-1-Yl]pyrimidin-4-Yl}amino)-1-[(2s)-1,1,1-Trifluoropropan-2-Yl]-1h-Imidazo[4,5-C]pyridin-2-Yl}ethanol Ligand Info
Canonical SMILES CC(C1=NC2=CN=C(C=C2N1C(C)C(F)(F)F)NC3=NC(=NC=C3)N4CCC(C(C4)F)OC)O
InChI 1S/C21H25F4N7O2/c1-11(33)19-28-14-9-27-18(8-15(14)32(19)12(2)21(23,24)25)29-17-4-6-26-20(30-17)31-7-5-16(34-3)13(22)10-31/h4,6,8-9,11-13,16,33H,5,7,10H2,1-3H3,(H,26,27,29,30)/t11-,12+,13-,16+/m1/s1
InChIKey BOPSHQJEVUOWPS-IATRGZMQSA-N
PubChem Compound ID 90183462
Drug Binding Sites of Target  Top
PDB ID: 5CAS      EGFR kinase domain mutant "TMLR" with compound 41a
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
GEAPNQALLR
705
ILKETEFKKI
715
KVLGSGAFGT
725
VYKGLWIPEG
735
EKVKIPVAIK
745

ELSPKANKEI
759
LDEAYVMASV
769
DNPHVCRLLG
779
ICLTSTVQLI
789
MQLMPFGCLL
799

DYVREHKDNI
809
GSQYLLNWCV
819
QIAKGMNYLE
829
DRRLVHRDLA
839
ARNVLVKTPQ
849

HVKITDFGRA
859
KLLVPIKWMA
882
LESILHRIYT
892
HQSDVWSYGV
902
TVWELMTFGS
912

KPYDGIPASE
922
ISSILEKGER
932
LPQPPICTID
942
VYMIMVKCWM
952
IDADSRPKFR
962

ELIIEFSKMA
972
RDPQRYLVIQ
982
GDERMHLPSP
992
TDSNFYMDDV
1010
VDADEYLIP
Residue
Distance (Å)
LEU718
3.434
GLY719
3.259
PHE723
4.147
VAL726
3.350
ALA743
3.164
LYS745
3.001
GLU762
3.420
MET766
3.541
CYS775
3.666
MET790
3.395
Residue
Distance (Å)
GLN791
3.049
LEU792
3.852
MET793
2.926
PRO794
4.677
GLY796
3.848
CYS797
4.098
ASP800
4.394
LEU844
3.304
THR854
2.729
ASP855
3.851
PDB ID: 5CAV      EGFR kinase domain with compound 41a
Method X-ray diffraction Resolution 2.73 Å Mutation No [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
GLAKLLGAEE
866
KEYHAEGGKV
876
PIKWMALESI
886
LHRIYTHQSD
896

VWSYGVTVWE
906
LMTFGSKPYD
916
GIPASEISSI
926
LEKGERLPQP
936
PICTIDVYMI
946

MVKCWMIDAD
956
SRPKFRELII
966
EFSKMARDPQ
976
RYLVIQGDDE
1004
EDMDDVVDAD
1014

EYLIPQ
Residue
Distance (Å)
LEU718
3.030
GLY719
3.337
PHE723
3.635
VAL726
3.356
ALA743
3.177
LYS745
3.131
GLU762
2.848
MET766
4.364
CYS775
3.659
THR790
3.386
GLN791
3.143
Residue
Distance (Å)
LEU792
3.722
MET793
2.930
PRO794
4.625
GLY796
3.406
CYS797
3.959
ASP800
4.817
ASN842
4.959
LEU844
3.315
THR854
2.790
ASP855
2.690
PHE856
4.774
References  Top
REF 1 Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J Med Chem. 2015 Nov 25;58(22):8877-95.

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