2025-03-01_00000153|ligand|9BFW

Tri-complex of Compound-4, KRAS G12C, and CypA; X-ray diffraction 1.20Å
Protein #1 170 residues (99% resolved)

SMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

SMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Protein #2 166 residues (100% resolved)

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSSFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSSFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
Non polymer #3 A1AOM

InChI=1S/C40H49N7O7/c1-23(2)35(44(6)37(51)29-19-45(20-29)24(3)48)36(50)42-33-14-25-12-27(15-30(49)13-25)26-9-10-31-28(17-41)18-46(34(31)16-26)21-40(4,5)22-54-39(53)32-8-7-11-47(43-32)38(33)52/h9-10,12-13,15-16,18,23,29,32-33,35,43,49H,7-8,11,14,19-22H2,1-6H3,(H,42,50)/t32-,33-,35-/m0/s1

CC(C)[C@@H](C(=O)N[C@H]1Cc2cc(cc(c2)O)-c3ccc4c(c3)n(cc4C#N)CC(COC(=O)[C@@H]5CCCN(C1=O)N5)(C)C)N(C)C(=O)C6CN(C6)C(=O)C
Non polymer #4 BTB

InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2

C(CO)N(CCO)C(CO)(CO)CO
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