2024-03-09_00000174
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ligand
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8T4V
Crystal structure of compound 1 bound to K-Ras(G12D);
X-ray diffraction 1.47Å
Protein #1
187 residues (91% resolved)
Raw Sequence ...
MHHHHHHSSGRENLYFQGMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Canonical Sequence ...
MHHHHHHSSGRENLYFQGMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2
GDP
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
SMILES: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
Non polymer #3
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Non polymer #4
Y63
InChI=1S/C37H37FN6O4/c1-2-23-7-3-8-24-9-4-10-27(31(23)24)33-32(38)34-28(19-39-33)35(41-36(40-34)48-22-37-15-5-17-43(37)18-6-16-37)42-20-25-11-12-26(21-42)44(25)29(45)13-14-30(46)47/h1,3-4,7-10,19,25-26H,5-6,11-18,20-22H2,(H,46,47)/t25-,26+
InChI=1S/C37H37FN6O4/c1-2-23-7-3-8-24-9-4-10-27(31(23)24)33-32(38)34-28(19-39-33)35(41-36(40-34)48-22-37-15-5-17-43(37)18-6-16-37)42-20-25-11-12-26(21-42)44(25)29(45)13-14-30(46)47/h1,3-4,7-10,19,25-26H,5-6,11-18,20-22H2,(H,46,47)/t25-,26+
SMILES: C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8C(=O)CCC(=O)O)F
C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8C(=O)CCC(=O)O)F
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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