2025-03-01_00000155|ligand|9BFZ

Tri-complex of Compound-5, KRAS G12C, and CypA; X-ray diffraction 1.80Å
Protein #1 170 residues (100% resolved)

SMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

SMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Protein #2 166 residues (99% resolved)

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSSFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSSFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
Non polymer #3 A1AOK

InChI=1S/C52H68N6O8/c1-9-45(60)56-22-19-36(30-56)49(62)55(7)46(32(3)4)48(61)53-43-26-33-24-37(27-38(59)25-33)35-17-18-44-40(28-35)41(47(57(44)10-2)39-15-12-11-14-34(39)20-23-65-8)29-52(5,6)31-66-51(64)42-16-13-21-58(54-42)50(43)63/h11-12,14-15,17-18,24-25,27-28,32,36,42-43,46,54,59H,9-10,13,16,19-23,26,29-31H2,1-8H3,(H,53,61)

CCC(=O)N1CC[C@@H](C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]2Cc3cc(cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6ccccc6CCOC)CC(COC(=O)[C@@H]7CCCN(C2=O)N7)(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