2026-04-18_00000264
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ligand
|
9TBW
From KRASG12D to pan-KRAS inhibitors;
X-ray diffraction 1.54Å
Protein #1
189 residues (90% resolved)
Raw Sequence ...
MGSSHHHHHHSSGLVPRGSHMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Canonical Sequence ...
MGSSHHHHHHSSGLVPRGSHMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2
A1JU7
InChI=1S/C31H30ClF3N4O3/c32-23-5-1-4-18-12-20(40)13-21(25(18)23)26-24(34)14-22-28(27(26)35)36-30(37-29(22)38-7-3-10-41-11-9-38)42-17-31-6-2-8-39(31)16-19(33)15-31/h1,4-5,12-14,19,40H,2-3,6-11,15-17H2/t19-,31+/m1/s1
InChI=1S/C31H30ClF3N4O3/c32-23-5-1-4-18-12-20(40)13-21(25(18)23)26-24(34)14-22-28(27(26)35)36-30(37-29(22)38-7-3-10-41-11-9-38)42-17-31-6-2-8-39(31)16-19(33)15-31/h1,4-5,12-14,19,40H,2-3,6-11,15-17H2/t19-,31+/m1/s1
SMILES: c1cc2cc(cc(c2c(c1)Cl)c3c(cc4c(c3F)nc(nc4N5CCCOCC5)OC[C@@]67CCCN6C[C@@H](C7)F)F)O
c1cc2cc(cc(c2c(c1)Cl)c3c(cc4c(c3F)nc(nc4N5CCCOCC5)OC[C@@]67CCCN6C[C@@H](C7)F)F)O
Non polymer #3
CA
InChI=1S/Ca/q+2
InChI=1S/Ca/q+2
SMILES: [Ca+2]
[Ca+2]
Non polymer #4
GDP
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
SMILES: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
Non polymer #5
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Biounit #1
monomer
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Model
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