2026-02-21_00000145|ligand|9Y1X

Crystal structure of NRas-G12D in complex with GDP and IACS-56676; X-ray diffraction 1.72Å

Protein #1 171 residues (99% resolved)

Raw Sequence ...

GPMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDSDDVPMVLVGNKSDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAFYTLVREIRQYRMK

Canonical Sequence ...

GPMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDSDDVPMVLVGNKSDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAFYTLVREIRQYRMK

Non polymer #2 A1CRW

InChI=1S/C28H28ClF4N5O/c1-11(39)36-10-19-21(20-16-8-35-9-17(16)20)22-25(12-2-3-12)37-26(24(30)27(22)38(19)14-4-5-14)15-6-13(34)7-18(29)23(15)28(31,32)33/h6-7,12,14,16-17,20,35H,2-5,8-10,34H2,1H3,(H,36,39)/t16-,17+,20+

InChI=1S/C28H28ClF4N5O/c1-11(39)36-10-19-21(20-16-8-35-9-17(16)20)22-25(12-2-3-12)37-26(24(30)27(22)38(19)14-4-5-14)15-6-13(34)7-18(29)23(15)28(31,32)33/h6-7,12,14,16-17,20,35H,2-5,8-10,34H2,1H3,(H,36,39)/t16-,17+,20+

SMILES: CC(=O)NCc1c(c2c(n1C3CC3)c(c(nc2C4CC4)c5cc(cc(c5C(F)(F)F)Cl)N)F)C6[C@H]7[C@@H]6CNC7

CC(=O)NCc1c(c2c(n1C3CC3)c(c(nc2C4CC4)c5cc(cc(c5C(F)(F)F)Cl)N)F)C6[C@H]7[C@@H]6CNC7

Non polymer #3 CIT

InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O

C(C(=O)O)C(CC(=O)O)(C(=O)O)O

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

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

SMILES: [Mg+2]

[Mg+2]

Biounit #1 monomer

Biounit #2 monomer

Reference