Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T03046 | Target Info | |||
| Target Name | Mutated KRAS (mKRAS) | ||||
| Synonyms | c-Ki-ras (mutated); c-K-ras (mutated); RASK2 (mutated); Ki-Ras (mutated); KRAS2 (mutated); K-Ras 2 (mutated); GTPase KRas (mutated) | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | KRAS | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one | Ligand Info | |||
| Canonical SMILES | CN1C=C(N=C1)CN2C=CC3=C2C=C(C=C3)CNCC4=C(C5=CC=CC=C5N4)C6C7=C(C=CC(=C7)O)C(=O)N6 | ||||
| InChI | 1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 | ||||
| InChIKey | JYEQLXOWWLNVDX-PMERELPUSA-N | ||||
| PubChem Compound ID | 138756246 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6ZL5 CRYSTAL STRUCTURE OF KRAS-G12D(C118S) IN COMPLEX WITH BI-2852 AND GDP | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [1] |
| PDB Sequence |
GMTEYKLVVV
9 GADGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GSAMRDQYMR73 TGEGFLCVFA83 INNTKSFEDI93 HHYREQIKRV103 KDSEDVPMVL 113 VGNKSDLPSR123 TVDTKQAQDL133 ARSYGIPFIE143 TSAKTRQGVD153 DAFYTLVREI 163 RKHK
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| PDB ID: 6GJ8 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [2] |
| PDB Sequence |
GMTEYKLVVV
9 GADGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Drugging all RAS isoforms with one pocket. Future Med Chem. 2020 Nov;12(21):1911-1923. | ||||
| REF 2 | Drugging an undruggable pocket on KRAS. Proc Natl Acad Sci U S A. 2019 Aug 6;116(32):15823-15829. | ||||
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