2026-11-07_00000108|ligand|36KQ

Tri-complex of Compound 23, KRas G12D, and CypA; X-ray diffraction 1.25Å
Protein #1 170 residues (100% resolved)

SMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

SMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Protein #2 166 residues (99% resolved)

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
Non polymer #3 A1DJ2

InChI=1S/C57H74N8O8/c1-6-63-45-21-20-39-30-41(45)42(49(63)40-16-10-24-59-47(40)34(2)72-5)31-56(3,4)33-73-54(70)43-17-11-25-65(61-43)52(68)44(29-35-12-9-15-38(39)28-35)60-51(67)48(36-13-7-8-14-36)64-27-23-57(55(64)71)22-26-62(32-57)53(69)46(58)50(66)37-18-19-37/h9-10,12,15-16,20-21,24,28,30,34,36-37,43-44,46,48,50,61,66H,6-8,11,13-14,17-19,22-23,25-27,29,31-33,58H2,1-5H3,(H,60,67)/t34-,43-,44-,46+,48-,50-,57-/m0/s1

CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cccc3c6)NC(=O)[C@H](C7CCCC7)N8CC[C@@]9(C8=O)CCN(C9)C(=O)[C@@H]([C@H](C1CC1)O)N)(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