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 | [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine | Ligand Info | |||
| Canonical SMILES | C1C(OC2=C(O1)C=C(C=C2)Cl)CN | ||||
| InChI | 1S/C9H10ClNO2/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7H,4-5,11H2/t7-/m1/s1 | ||||
| InChIKey | OGSHRCYGTQQEAO-SSDOTTSWSA-N | ||||
| PubChem Compound ID | 73424803 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5OCG Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | ||||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [1] |
| PDB Sequence |
STEYKLVVVG
10 ADGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEKM170 SK
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| PDB ID: 5OCT Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. | ||||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [1] |
| PDB Sequence |
YFQGMTEYKL
6 VVVGAGGVGK16 SALTIQLIQN26 HFVDEYDPTI36 EDSYRKQVVI46 DGETLLDILD 57 TAGHEEYSAM67 RDQYMRTGEG77 FLCVFAINNT87 KSFEDIHHYR97 EQIKRVKDSE 107 DVPMVLVGNK117 CDLPSRTVDT127 KQAQDLARSY137 GIPFIETSAK147 TRQGVDDAFY 157 TLVREIRKHK167 E
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. Nat Commun. 2018 Aug 9;9(1):3169. | ||||
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