2024-03-09_00000029|ligand|8GB4

EGFR(T790M/V948R) kinase in complex with benzimidazole allosteric inhibitor; X-ray diffraction 2.59Å

Protein #1 331 residues (90% resolved)

Raw Sequence ...

GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG

Canonical Sequence ...

Non polymer #2 ANP

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N

Non polymer #3 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #4 YW5

InChI=1S/C34H31FN4O/c1-38-17-15-24(16-18-38)22-9-11-23(12-10-22)25-13-14-27-21-39(34(40)29(27)20-25)32(26-5-4-6-28(35)19-26)33-36-30-7-2-3-8-31(30)37-33/h2-14,19-20,24,32H,15-18,21H2,1H3,(H,36,37)/t32-/m1/s1

InChI=1S/C34H31FN4O/c1-38-17-15-24(16-18-38)22-9-11-23(12-10-22)25-13-14-27-21-39(34(40)29(27)20-25)32(26-5-4-6-28(35)19-26)33-36-30-7-2-3-8-31(30)37-33/h2-14,19-20,24,32H,15-18,21H2,1H3,(H,36,37)/t32-/m1/s1

SMILES: CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cccc(c5)F)c6[nH]c7ccccc7n6

CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cccc(c5)F)c6[nH]c7ccccc7n6

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference