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 | [(2S)-2-azaniumyl-2-carboxyethyl] [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate | Ligand Info | |||
| Canonical SMILES | CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)O)[NH3+])OC(=O)CCCCCCCC=CCCCCCCCC | ||||
| InChI | 1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1 | ||||
| InChIKey | WTBFLCSPLLEDEM-JIDRGYQWSA-N | ||||
| PubChem Compound ID | 44825325 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6CC9 NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc | ||||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [1] |
| PDB Sequence |
MTEYKLVVVG
10 AVGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SKDGKKKKKK180 SKTKC
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| PDB ID: 6CCH NMR data-driven model of GTPase KRas-GMPPNP tethered to a nanodisc (E3 state) | ||||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [1] |
| PDB Sequence |
MTEYKLVVVG
10 AVGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SKDGKKKKKK180 SKTKC
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| PDB ID: 6CCX NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc | ||||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [1] |
| PDB Sequence |
MTEYKLVVVG
10 AVGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SKDGKKKKKK180 SKTKC
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| PDB ID: 7RSE NMR-driven structure of the KRAS4B-G12D "alpha-beta" dimer on a lipid bilayer nanodisc | ||||||
| Method | Solution NMR | Resolution | N.A. | Mutation | Yes | [2] |
| PDB Sequence |
TEYKLVVVGA
11 DGVGKSALTI21 QLIQNHFVDE31 YDPTIEDSYR41 KQVVIDGETC51 LLDILDTAGQ 61 EEYSAMRDQY71 MRTGEGFLCV81 FAINNTKSFE91 DIHHYREQIK101 RVKDSEDVPM 111 VLVGNKCDLP121 SRTVDTKQAQ131 DLARSYGIPF141 IETSAKTRQG151 VDDAFYTLVR 161 EIRKHKEKMS171 KDGKKKKKKS181 KTK
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site. Cell Chem Biol. 2018 Nov 15;25(11):1327-1336.e4. | ||||
| REF 2 | Oncogenic KRAS G12D mutation promotes dimerization through a second, phosphatidylserine-dependent interface: a model for KRAS oligomerization. Chem Sci. 2021 Sep 7;12(38):12827-12837. | ||||
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