2025-05-10_00000250
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ligand
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9GL9
Wild-type EGFR bound with STX-721;
X-ray diffraction 2.15Å
Protein #1
330 residues (95% resolved)
Raw Sequence ...
GAMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG
Canonical Sequence ...
GAMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG
Non polymer #2
A1IMT
InChI=1S/C32H37ClN6O3/c1-32(14-7-19-39(32)26(40)10-6-18-38(2)3)15-11-21-20-34-16-12-22(21)28-29(27-24(36-28)13-17-35-31(27)41)37-25-9-5-8-23(33)30(25)42-4/h5-6,8-10,12,16,20,28-29,36-37H,7,13-14,17-19H2,1-4H3,(H,35,41)/b10-6-/t28-,29+,32-/m1/s1
InChI=1S/C32H37ClN6O3/c1-32(14-7-19-39(32)26(40)10-6-18-38(2)3)15-11-21-20-34-16-12-22(21)28-29(27-24(36-28)13-17-35-31(27)41)37-25-9-5-8-23(33)30(25)42-4/h5-6,8-10,12,16,20,28-29,36-37H,7,13-14,17-19H2,1-4H3,(H,35,41)/b10-6-/t28-,29+,32-/m1/s1
SMILES: C[C@@]1(CCCN1C(=O)/C=C/CN(C)C)C#Cc2cnccc2[C@@H]3[C@H](C4=C(N3)CCNC4=O)Nc5cccc(c5OC)Cl
C[C@@]1(CCCN1C(=O)/C=C/CN(C)C)C#Cc2cnccc2[C@@H]3[C@H](C4=C(N3)CCNC4=O)Nc5cccc(c5OC)Cl
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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