2025-04-12_00000239|ligand|9GGY

Human KRas4A (GDP) in complex with compound 29; X-ray diffraction 1.27Å

Protein #1 172 residues (99% resolved)

Raw Sequence ...

GGSMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK

Canonical Sequence ...

GGSMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK

Non polymer #2 A1IK3

InChI=1S/C34H41ClN6O5S2/c35-27-9-10-28(43)29-30(27)47-33-39-48(45,46)25-19-26(31(37-21-25)36-20-22-5-7-24(42)8-6-22)32(44)40(17-2-1-3-18-41(29)33)23-11-14-34(15-12-23)13-4-16-38-34/h5-10,19,21,23,38-39,42-43,47H,1-4,11-18,20H2,(H,36,37)/t23-,34+

InChI=1S/C34H41ClN6O5S2/c35-27-9-10-28(43)29-30(27)47-33-39-48(45,46)25-19-26(31(37-21-25)36-20-22-5-7-24(42)8-6-22)32(44)40(17-2-1-3-18-41(29)33)23-11-14-34(15-12-23)13-4-16-38-34/h5-10,19,21,23,38-39,42-43,47H,1-4,11-18,20H2,(H,36,37)/t23-,34+

SMILES: c1cc(ccc1CNc2c3cc(cn2)S(=O)(=O)NC4=Sc5c(ccc(c5N4CCCCCN(C3=O)C6CCC7(CCCN7)CC6)O)Cl)O

c1cc(ccc1CNc2c3cc(cn2)S(=O)(=O)NC4=Sc5c(ccc(c5N4CCCCCN(C3=O)C6CCC7(CCCN7)CC6)O)Cl)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

Reference