2024-09-07_00000190|ligand|8WB1

Crystal Structure of small molecule KN2H covalently bound to K-Ras(G12D); X-ray diffraction 1.72Å
Protein #1 170 residues (99% resolved)

GMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

GMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2 EDO

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

C(CO)O
Non polymer #3 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

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 #4 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #5 W3T

InChI=1S/C39H38F3N7O6/c1-2-27-30(41)7-4-21-10-26(51)12-28(33(21)27)35-34(42)36-29(14-44-35)37(46-38(45-36)55-20-39-8-3-9-48(39)15-22(40)13-39)47-16-24-5-6-25(17-47)49(24)31(52)19-54-32(53)11-23(43)18-50/h1,4,7,10,12,14,18,22-25,51H,3,5-6,8-9,11,13,15-17,19-20,43H2/t22-,23+,24-,25+,39+/m1/s1

C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8C(=O)COC(=O)C[C@@H](C=O)N)F)F
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Reference