2026-11-07_00000098|ligand|36JR

Tri-complex of Compound 12, KRas Q61H, and CypA; X-ray diffraction 1.88Å
Protein #1 170 residues (100% resolved)

SMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

SMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Protein #2 166 residues (99% resolved)

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
Non polymer #3 A1DJR

InChI=1S/C59H79N9O8/c1-11-66-48-15-14-38-29-43(48)45(52(66)44-30-40(32-60-50(44)36(4)74-10)65-23-21-63(8)22-24-65)31-58(5,6)34-76-56(72)46-13-12-19-68(62-46)55(71)47-27-37-25-39(38)28-41(26-37)75-33-49-42(16-20-67(49)57(73)59(7)17-18-59)54(70)64(9)51(35(2)3)53(69)61-47/h14-15,25-26,28-30,32,35-36,42,46-47,49,51,62H,11-13,16-24,27,31,33-34H2,1-10H3,(H,61,69)/t36-,42-,46-,47-,49+,51-/m0/s1

CCn1c2ccc-3cc2c(c1c4cc(cnc4[C@H](C)OC)N5CCN(CC5)C)CC(COC(=O)[C@@H]6CCCN(N6)C(=O)[C@@H]7Cc8cc3cc(c8)OC[C@@H]9[C@H](CCN9C(=O)C1(CC1)C)C(=O)N([C@H](C(=O)N7)C(C)C)C)(C)C
Non polymer #4 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 #5 MG

InChI=1S/Mg/q+2

[Mg+2]
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Reference