2025-01-25_00000240
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ligand
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9FQS
EGFR Exon20 insertion mutant NPG bound with Compound 39;
X-ray diffraction 1.78Å
Protein #1
338 residues (90% resolved)
Raw Sequence ...
MSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPGNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGHHHHHH
Canonical Sequence ...
MSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPGNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGHHHHHH
Non polymer #2
A1IE0
InChI=1S/C28H28FN5O3/c1-3-23(35)34-15-5-6-18(34)10-9-17-16-30-13-11-19(17)25-26(24-21(32-25)12-14-31-28(24)36)33-22-8-4-7-20(29)27(22)37-2/h4,7-8,11,13,16,18,32-33H,3,5-6,12,14-15H2,1-2H3,(H,31,36)/t18-/m1/s1
InChI=1S/C28H28FN5O3/c1-3-23(35)34-15-5-6-18(34)10-9-17-16-30-13-11-19(17)25-26(24-21(32-25)12-14-31-28(24)36)33-22-8-4-7-20(29)27(22)37-2/h4,7-8,11,13,16,18,32-33H,3,5-6,12,14-15H2,1-2H3,(H,31,36)/t18-/m1/s1
SMILES: CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F
CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F
Non polymer #3
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Biounit #1
monomer
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Model
Reference
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