2025-04-12_00000240|ligand|9GGZ

Human KRas4A (GMPPNP) in complex with compound 31; X-ray diffraction 1.37Å

Protein #1 172 residues (94% resolved)

Raw Sequence ...

GGSMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK

Canonical Sequence ...

GGSMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK

Non polymer #2 A1IK8

InChI=1S/C28H36ClN7O4S2/c29-22-8-9-23(37)24-25(22)41-28-34-42(39,40)20-14-21(26(32-16-20)33-18-10-11-31-15-18)27(38)35(12-2-1-3-13-36(24)28)19-6-4-17(30)5-7-19/h8-9,14,16-19,31,37H,1-7,10-13,15,30H2,(H,32,33)/b34-28-/t17-,18-,19+/m0/s1

InChI=1S/C28H36ClN7O4S2/c29-22-8-9-23(37)24-25(22)41-28-34-42(39,40)20-14-21(26(32-16-20)33-18-10-11-31-15-18)27(38)35(12-2-1-3-13-36(24)28)19-6-4-17(30)5-7-19/h8-9,14,16-19,31,37H,1-7,10-13,15,30H2,(H,32,33)/b34-28-/t17-,18-,19+/m0/s1

SMILES: c1cc(c2c(c1O)N3CCCCCN(C(=O)c4cc(cnc4N[C@H]5CCNC5)S(=O)(=O)/N=C3S2)C6CCC(CC6)N)Cl

c1cc(c2c(c1O)N3CCCCCN(C(=O)c4cc(cnc4N[C@H]5CCNC5)S(=O)(=O)/N=C3S2)C6CCC(CC6)N)Cl

Non polymer #3 CO

InChI=1S/Co/q+2

SMILES: [Co+2]

[Co+2]

Non polymer #4 GNP

InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1

InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1

SMILES: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(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)O[P@@](=O)(NP(=O)(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