2026-02-21_00000147|ligand|9Y1Z

Crystal structure of NRas-G12D in complex with GDP and compound 5; X-ray diffraction 1.92Å

Protein #1 171 residues (99% resolved)

Raw Sequence ...

GPMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDSDDVPMVLVGNKSDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAFYTLVREIRQYRMK

Canonical Sequence ...

GPMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDSDDVPMVLVGNKSDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAFYTLVREIRQYRMK

Non polymer #2 A1CR2

InChI=1S/C25H21F2N5O/c1-3-17-20(26)7-4-13-8-16(33)9-18(21(13)17)23-22(27)24-19(11-29-23)25(30-31(24)2)32-12-14-5-6-15(32)10-28-14/h1,4,7-9,11,14-15,28,33H,5-6,10,12H2,2H3/t14-,15-/m0/s1

SMILES: Cn1c2c(cnc(c2F)c3cc(cc4c3c(c(cc4)F)C#C)O)c(n1)N5C[C@@H]6CC[C@H]5CN6

Cn1c2c(cnc(c2F)c3cc(cc4c3c(c(cc4)F)C#C)O)c(n1)N5C[C@@H]6CC[C@H]5CN6

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