Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | 1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one | Ligand Info | |||
Canonical SMILES | CCC(=O)N1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)Cl)C4=C(C=CC5=C4C=NN5)C | ||||
InChI | 1S/C23H23ClN6O/c1-3-21(31)29-6-8-30(9-7-29)23-16-10-18(24)15(11-20(16)25-13-26-23)22-14(2)4-5-19-17(22)12-27-28-19/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28) | ||||
InChIKey | TWMDOOBUQKHYLW-UHFFFAOYSA-N | ||||
PubChem Compound ID | 145946084 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 7RP3 Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP | ||||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
PDB Sequence |
STEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 CLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLC80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKCDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHK
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VAL9
4.291
GLY10
3.453
ALA11
4.695
CYS12
1.839
GLY13
4.712
LYS16
3.057
PRO34
3.336
THR58
3.902
ALA59
3.665
GLY60
3.242
GLN61
3.759
GLU62
3.430
|
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PDB ID: 7RP4 Crystal structure of KRAS G12C in complex with GNE-1952 | ||||||
Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [1] |
PDB Sequence |
STEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKEK
|
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VAL9
4.140
GLY10
3.388
ALA11
4.189
CYS12
1.814
GLY13
4.700
LYS16
2.974
PRO34
3.292
GLU37
4.409
THR58
4.255
ALA59
3.374
GLY60
3.292
GLN61
3.481
GLU62
3.689
|
References | Top | ||||
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REF 1 | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat Biotechnol. 2022 May;40(5):769-778. |
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