2025-04-12_00000237|ligand|9GGW

Human KRas4A (GDP) in complex with compound 16; X-ray diffraction 1.82Å

Protein #1 172 residues (98% resolved)

Raw Sequence ...

GGSMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK

Canonical Sequence ...

GGSMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK

Non polymer #2 A1ILA

InChI=1S/C25H29ClN4O5S2/c26-19-9-11-21(32)22-23(19)36-25-28-37(34,35)17-8-10-20(31)18(14-17)24(33)29(12-2-1-3-13-30(22)25)16-6-4-15(27)5-7-16/h8-11,14-16H,1-7,12-13,27H2,(H2,31,32,33)/p+1/b28-25-/t15-,16+

InChI=1S/C25H29ClN4O5S2/c26-19-9-11-21(32)22-23(19)36-25-28-37(34,35)17-8-10-20(31)18(14-17)24(33)29(12-2-1-3-13-30(22)25)16-6-4-15(27)5-7-16/h8-11,14-16H,1-7,12-13,27H2,(H2,31,32,33)/p+1/b28-25-/t15-,16+

SMILES: c1cc(c2cc1S(=O)(=O)Nc3[n+](c4c(ccc(c4s3)Cl)O)CCCCCN(C2=O)C5CCC(CC5)N)O

c1cc(c2cc1S(=O)(=O)Nc3[n+](c4c(ccc(c4s3)Cl)O)CCCCCN(C2=O)C5CCC(CC5)N)O

Non polymer #3 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)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