2025-03-01_00000191
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ligand
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9D3W
CRYSTAL STRUCTURE OF EGFR(L858R/T790M/C797S) IN COMPLEX WITH AUR-8250;
X-ray diffraction 2.53Å
Protein #1
330 residues (91% resolved)
Raw Sequence ...
GSMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG
Canonical Sequence ...
GSMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG
Non polymer #2
A1A5L
InChI=1S/C24H32FN7O3/c1-16-14-31-22(32(16)17-3-7-24(8-4-17)34-11-12-35-24)13-21(29-31)27-20-5-9-26-23(28-20)30-10-6-19(33-2)18(25)15-30/h5,9,13-14,17-19H,3-4,6-8,10-12,15H2,1-2H3,(H,26,27,28,29)/t18-,19+/m0/s1
InChI=1S/C24H32FN7O3/c1-16-14-31-22(32(16)17-3-7-24(8-4-17)34-11-12-35-24)13-21(29-31)27-20-5-9-26-23(28-20)30-10-6-19(33-2)18(25)15-30/h5,9,13-14,17-19H,3-4,6-8,10-12,15H2,1-2H3,(H,26,27,28,29)/t18-,19+/m0/s1
SMILES: Cc1cn2c(n1C3CCC4(CC3)OCCO4)cc(n2)Nc5ccnc(n5)N6CC[C@H]([C@H](C6)F)OC
Cc1cn2c(n1C3CCC4(CC3)OCCO4)cc(n2)Nc5ccnc(n5)N6CC[C@H]([C@H](C6)F)OC
Non polymer #3
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Biounit #1
monomer
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Model
Reference
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