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 1-{3-[2-Chloro-4-({5-[2-(2-Hydroxyethoxy)ethyl]-5h-Pyrrolo[3,2-D]pyrimidin-4-Yl}amino)phenoxy]phenyl}-3-Cyclohexylurea Ligand Info
Canonical SMILES C1CCC(CC1)NC(=O)NC2=CC(=CC=C2)OC3=C(C=C(C=C3)NC4=NC=NC5=C4N(C=C5)CCOCCO)Cl
InChI 1S/C29H33ClN6O4/c30-24-18-22(33-28-27-25(31-19-32-28)11-12-36(27)13-15-39-16-14-37)9-10-26(24)40-23-8-4-7-21(17-23)35-29(38)34-20-5-2-1-3-6-20/h4,7-12,17-20,37H,1-3,5-6,13-16H2,(H,31,32,33)(H2,34,35,38)
InChIKey WDGCQQKABPWBPZ-UHFFFAOYSA-N
PubChem Compound ID 59453176
Drug Binding Sites of Target  Top
PDB ID: 3W2R      EGFR Kinase domain T790M/L858R mutant with compound 4
Method X-ray diffraction Resolution 2.05 Å Mutation Yes [1]
PDB Sequence
APNQALLRIL
707
KETEFKKIKV
717
LGSGAFGTVY
727
KGLWIPEGEK
737
VKIPVAIKEL
747

REATSPKANK
757
EILDEAYVMA
767
SVDNPHVCRL
777
LGICLTSTVQ
787
LIMQLMPFGC
797

LLDYVREHKD
807
NIGSQYLLNW
817
CVQIAKGMNY
827
LEDRRLVHRD
837
LAARNVLVKT
847

PQHVKITDFG
857
RAKLVPIKWM
881
ALESILHRIY
891
THQSDVWSYG
901
VTVWELMTFG
911

SKPYDGIPAS
921
EISSILEKGE
931
RLPQPPICTI
941
DVYMIMVKCW
951
MIDADSRPKF
961

RELIIEFSKM
971
ARDPQRYLVI
981
QGDESNFYRA
1000
LMDEEDMDDV
1010
VDADEYL
Residue
Distance (Å)
LEU718
3.926
PHE723
3.590
VAL726
3.709
ALA743
3.354
ILE744
4.332
LYS745
2.757
LEU747
3.762
ILE759
4.079
GLU762
4.039
MET766
3.708
CYS775
3.682
LEU788
3.663
ILE789
4.873
MET790
3.267
Residue
Distance (Å)
GLN791
3.564
LEU792
3.776
MET793
3.013
GLY796
4.087
CYS797
4.624
ARG841
3.184
ASN842
3.157
LEU844
3.489
THR854
3.575
ASP855
3.295
PHE856
3.510
ARG858
3.681
PHE997
3.633
PDB ID: 3W2S      EGFR kinase domain with compound4
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
QALLRILKET
710
EFKKIKVLGS
720
GAFGTVYKGL
730
WIPEGEKVKI
740
PVAIKELREA
750

TSPKANKEIL
760
DEAYVMASVD
770
NPHVCRLLGI
780
CLTSTVQLIT
790
QLMPFGCLLD
800

YVREHKDNIG
810
SQYLLNWCVQ
820
IAKGMNYLED
830
RRLVHRDLAA
840
RNVLVKTPQH
850

VKITDFGLAK
860
LLKVPIKWMA
882
LESILHRIYT
892
HQSDVWSYGV
902
TVWELMTFGS
912

KPYDGIPASE
922
ISSILEKGER
932
LPQPPICTID
942
VYMIMVKCWM
952
IDADSRPKFR
962

ELIIEFSKMA
972
RDPQRYLVIQ
982
GDERMHLPSP
992
TDSNFYRALM
1002
DEEDMDDVVD
1012

ADEYLIP
Residue
Distance (Å)
LEU718
4.007
PHE723
3.784
VAL726
3.740
ALA743
3.416
ILE744
4.103
LYS745
2.818
LEU747
3.904
MET766
3.586
CYS775
4.208
LEU777
4.461
LEU788
3.092
ILE789
4.011
THR790
3.420
GLN791
3.475
Residue
Distance (Å)
LEU792
3.932
MET793
2.969
GLY796
4.159
CYS797
4.414
ARG841
3.395
ASN842
3.837
LEU844
3.565
THR854
3.099
ASP855
2.809
PHE856
2.910
GLY857
3.097
LEU858
4.024
ALA859
4.042
LEU862
3.666
References  Top
REF 1 Structure-Based Approach for the Discovery of Pyrrolo[3,2-d]pyrimidine-Based EGFR T790M/L858R Mutant Inhibitors. ACS Med Chem Lett. 2012 Dec 18;4(2):201-5.

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