2024-06-08_00000263|ligand|9BFY

Tri-complex of Compound-12, KRAS G12C, and CypA; X-ray diffraction 1.26Å
Protein #1 170 residues (100% resolved)

SMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

SMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Protein #2 166 residues (99% resolved)

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSSFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE

SMVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSSFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
Non polymer #3 A1AOL

InChI=1S/C51H67N7O8/c1-10-43(60)56-21-18-34(28-56)48(62)55(8)45(30(3)4)47(61)53-41-24-32-22-35(25-36(59)23-32)33-16-17-42-38(26-33)39(46(57(42)11-2)37-14-12-19-52-44(37)31(5)65-9)27-51(6,7)29-66-50(64)40-15-13-20-58(54-40)49(41)63/h12,14,16-17,19,22-23,25-26,30-31,34,40-41,45,54,59H,10-11,13,15,18,20-21,24,27-29H2,1-9H3,(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)c6cccnc6[C@H](C)OC)CC(COC(=O)[C@@H]7CCCN(C2=O)N7)(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