Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
RASK_HUMAN
Ligand General Information  Top
Ligand Name (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium Ligand Info
Canonical SMILES C1C[NH2+]C(CC1NC(=O)C2=CNC3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)Cl
InChI 1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1
InChIKey GGXKHDYKPGTZBA-DLBZAZTESA-O
PubChem Compound ID 134812652
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
AVGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKCDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

GVDDAFYTLV
160
REIRKHKEKM
170
SKDGKKKKKK
180
SKTKC
Residue
Distance (Å)
LYS5
2.476
LEU6
1.778
VAL7
2.660
VAL8
1.517
VAL9
3.591
GLU37
4.807
SER39
4.546
ASP54
2.429
ILE55
2.658
Residue
Distance (Å)
LEU56
2.237
THR58
2.508
MET67
3.688
ARG68
4.608
GLN70
4.966
TYR71
2.341
MET72
3.566
THR74
2.786
GLY75
4.588
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
AVGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QEEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNTKSF
90
EDIHHYREQI
100

KRVKDSEDVP
110
MVLVGNKCDL
120
PSRTVDTKQA
130
QDLARSYGIP
140
FIETSAKTRQ
150

GVDDAFYTLV
160
REIRKHKEKM
170
SKDGKKKKKK
180
SKTKC
Residue
Distance (Å)
GLU3
3.888
TYR4
4.247
LYS5
2.146
LEU6
2.807
VAL7
2.158
GLU37
3.955
ASP54
2.859
ILE55
4.934
LEU56
1.963
THR58
4.864
Residue
Distance (Å)
ALA66
4.302
MET67
3.665
GLN70
1.870
TYR71
1.693
MET72
3.342
ARG73
3.523
THR74
2.600
GLY75
3.593
GLU76
4.315
PHE78
4.629
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.

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