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 T16538 Target Info
Target Name EGFR T790M mutant (EGFR T790M)
Synonyms Receptor tyrosine-protein kinase erbB-1 T790M mutant; Proto-oncogene c-ErbB-1 T790M mutant; HER1 T790M mutant; Epidermal growth factor receptor T790M mutant; ERBB1 T790M mutant; ERBB T790M mutant
Target Type Successful Target
Gene Name EGFR
Biochemical Class Kinase
UniProt ID
EGFR_HUMAN
Ligand General Information  Top
Ligand Name (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide Ligand Info
Canonical SMILES C1CN(CCN1)C2=CC=C(C=C2)C3=CC4=C(CN(C4=O)C(C5=C(C=CC(=C5)F)O)C(=O)NC6=NC=CS6)C=C3
InChI 1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)/t26-/m1/s1
InChIKey VHQVOTINPRYDAO-AREMUKBSSA-N
PubChem Compound ID 124173751
Drug Binding Sites of Target  Top
PDB ID: 7JXP      EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-04-125-02
Method X-ray diffraction Resolution 2.16 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
KLVPIKWMAL
883
ESILHRIYTH
893
QSDVWSYGVT
903
VWELMTFGSK
913

PYDGIPASEI
923
SSILEKGERL
933
PQPPICTIDV
943
YMIMRKCWMI
953
DADSRPKFRE
963

LIIEFSKMAR
973
DPQRYLVIQG
983
DERMHLPSPT
993
DSNFYRALMD
1003
EEDM
Residue
Distance (Å)
VAL726
3.688
ALA743
3.369
ILE744
3.504
LYS745
3.158
LEU747
3.300
THR751
4.385
ALA755
3.961
GLU758
3.356
ILE759
3.414
GLU762
3.331
ALA763
4.568
MET766
3.540
Residue
Distance (Å)
CYS775
3.548
ARG776
3.121
LEU777
3.109
LEU788
3.474
ILE789
4.287
MET790
3.407
THR854
3.994
ASP855
2.683
PHE856
2.673
GLY857
4.892
LEU858
3.415
LEU861
4.182
PDB ID: 7JXK      EGFR kinase (T790M/V948R) in complex with PF-06747775 and JBJ-04-125-02
Method X-ray diffraction Resolution 3.10 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
KLVPIKWMAL
883
ESILHRIYTH
893
QSDVWSYGVT
903
VWELMTFGSK
913

PYDGIPASEI
923
SSILEKGERL
933
PQPPICTIDV
943
YMIMRKCWMI
953
DADSRPKFRE
963

LIIEFSKMAR
973
DPQRYLVIQG
983
DERMHLPSPT
993
DSNFYRALMD
1003
EEDM
Residue
Distance (Å)
VAL726
3.769
ALA743
3.179
ILE744
3.502
LYS745
3.208
LEU747
3.834
THR751
4.389
ALA755
3.746
GLU758
3.424
ILE759
3.700
GLU762
3.488
ALA763
4.038
MET766
3.472
CYS775
3.347
Residue
Distance (Å)
ARG776
3.445
LEU777
3.482
LEU788
3.355
ILE789
4.176
MET790
3.217
THR854
4.081
ASP855
3.159
PHE856
2.753
GLY857
4.973
LEU858
3.312
LYS860
3.521
LEU861
3.871
References  Top
REF 1 Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors. doi:10.1038/s41467-022-30258-y.

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