2026-11-07_00000094|ligand|36JN

Tri-complex of Compound 2, KRas Q61H, and CypA; X-ray diffraction 1.57Å
Protein #1 170 residues (100% resolved)

SMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

SMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Protein #2 166 residues (99% resolved)

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
Non polymer #3 A1DJN

InChI=1S/C52H65N7O8/c1-10-44(60)58-21-18-36-43(58)28-66-35-23-32-22-34(25-35)33-16-17-42-38(26-33)39(47(57(42)11-2)37-14-12-19-53-45(37)31(5)65-9)27-52(6,7)29-67-51(64)40-15-13-20-59(55-40)50(63)41(24-32)54-48(61)46(30(3)4)56(8)49(36)62/h10,12,14,16-17,19,22-23,25-26,30-31,36,40-41,43,46,55H,1,11,13,15,18,20-21,24,27-29H2,2-9H3,(H,54,61)/t31-,36-,40-,41-,43+,46-/m0/s1

CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@@H]6Cc7cc3cc(c7)OC[C@@H]8[C@H](CCN8C(=O)C=C)C(=O)N([C@H](C(=O)N6)C(C)C)C)(C)C
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