2025-08-02_00000131
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ligand
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9IB4
Structure of 12 in complex with GDP-KRAS;
X-ray diffraction 1.06Å
Protein #1
170 residues (99% resolved)
Raw Sequence ...
GMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Canonical Sequence ...
GMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2
A1I1Z
InChI=1S/C22H25N7O2S/c1-22(8-3-6-16-17(22)14(11-23)18(24)32-16)20-27-19(28-31-20)15-7-9-25-21(26-15)30-12-13-5-4-10-29(13)2/h7,9,13H,3-6,8,10,12,24H2,1-2H3/t13-,22-/m0/s1
InChI=1S/C22H25N7O2S/c1-22(8-3-6-16-17(22)14(11-23)18(24)32-16)20-27-19(28-31-20)15-7-9-25-21(26-15)30-12-13-5-4-10-29(13)2/h7,9,13H,3-6,8,10,12,24H2,1-2H3/t13-,22-/m0/s1
SMILES: C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccnc(n4)OC[C@@H]5CCCN5C
C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccnc(n4)OC[C@@H]5CCCN5C
Non polymer #3
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #4
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 #5
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Biounit #1
monomer
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Model
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