2025-07-19_00000038|ligand|9CTB

Tri-complex of zoldonrasib (RMC-9805), KRAS G12D, and CypA; X-ray diffraction 1.29Å
Protein #1 166 residues (100% resolved)

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
Protein #2 170 residues (100% resolved)

SMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

SMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #3 A1AZZ

InChI=1S/C63H90F3N11O7/c1-40(82-5)54-48(31-45(34-68-54)72-25-23-71(24-26-72)43-14-15-43)56-49-33-61(2,3)39-84-60(81)50-11-8-20-77(70-50)59(80)52(32-46-35-73(27-28-83-46)44-16-17-53(47(49)30-44)76(56)38-63(64,65)66)69-57(78)55(42-9-6-7-10-42)74-21-18-62(36-74)19-22-75(37-62)58(79)51(67-4)29-41-12-13-41/h16-17,30-31,34,40-43,46,50-52,55,67,70H,6-15,18-29,32-33,35-39H2,1-5H3,(H,69,78)/t40-,46?,50+,51?,52?,55?,62+/m1/s1

C[C@@H](c1c(cc(cn1)N2CCN(CC2)C3CC3)c4c5c6cc(ccc6n4CC(F)(F)F)[N@]7CCO[C@H](C7)C[C@@H](C(=O)N8CCC[C@H](N8)C(=O)OCC(C5)(C)C)NC(=O)[C@H](C9CCCC9)N1CC[C@@]2(C1)CCN(C2)C(=O)[C@@H](CC1CC1)NC)OC
Non polymer #4 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #5 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

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 #6 MG

InChI=1S/Mg/q+2

[Mg+2]
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Reference