2026-11-07_00000114|ligand|36KW

Tri-complex of Compound 42, KRas G12D, and CypA; X-ray diffraction 1.11Å
Protein #1 170 residues (100% resolved)

SMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

SMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Protein #2 166 residues (99% resolved)

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
Non polymer #3 A1DJ8

InChI=1S/C63H93N11O7/c1-7-73-54-19-18-45-32-48(54)50(57(73)49-33-46(36-65-55(49)41(2)79-6)69-27-25-68(26-28-69)44-16-17-44)35-62(3,4)40-81-61(78)51-13-10-22-74(67-51)60(77)53(34-47-37-70(45)29-30-80-47)66-58(75)56(43-11-8-9-12-43)71-23-20-63(38-71)21-24-72(39-63)59(76)52(64-5)31-42-14-15-42/h18-19,32-33,36,41-44,47,51-53,56,64,67H,7-17,20-31,34-35,37-40H2,1-6H3,(H,66,75)/t41-,47-,51-,52+,53-,56-,63-/m0/s1

CCn1c2ccc3cc2c(c1c4cc(cnc4[C@H](C)OC)N5CCN(CC5)C6CC6)CC(COC(=O)[C@@H]7CCCN(N7)C(=O)[C@H](C[C@H]8C[N@@]3CCO8)NC(=O)[C@H](C9CCCC9)N1CC[C@@]2(C1)CCN(C2)C(=O)[C@@H](CC1CC1)NC)(C)C
Non polymer #4 CL

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

[Cl-]
Non polymer #5 EDO

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

C(CO)O
Non polymer #6 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 #7 MG

InChI=1S/Mg/q+2

[Mg+2]
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Reference