2026-11-07_00000095|ligand|36JO

Tri-complex of Compound 3, KRas Q61H, and CypA; X-ray diffraction 1.56Å
Protein #1 170 residues (99% resolved)

SMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

SMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Protein #2 166 residues (99% resolved)

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
Non polymer #3 A1DJO

InChI=1S/C56H75N9O8/c1-11-63-47-15-14-37-27-42(47)44(51(63)43-28-39(30-57-49(43)34(4)71-10)62-21-19-60(8)20-22-62)29-56(6,7)32-73-55(70)45-13-12-17-65(59-45)54(69)46-25-36-23-38(37)26-40(24-36)72-31-48-41(16-18-64(48)35(5)66)53(68)61(9)50(33(2)3)52(67)58-46/h14-15,23-24,26-28,30,33-34,41,45-46,48,50,59H,11-13,16-22,25,29,31-32H2,1-10H3,(H,58,67)/t34-,41-,45-,46-,48+,50-/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)C)C(=O)N([C@H](C(=O)N7)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