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 T35486 Target Info
Target Name GTPase NRas (NRAS)
Synonyms Transforming protein N-Ras; HRAS1
Target Type Clinical trial Target
Gene Name NRAS
Biochemical Class Small GTPase
UniProt ID
RASN_HUMAN
Ligand General Information  Top
Ligand Name (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one Ligand Info
Canonical SMILES CN(C)CC1=C(C2=CC=CC=C2N1)C3C4=C(C=CC(=C4)O)C(=O)N3
InChI 1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKey MPCMVISHWIWVIQ-SFHVURJKSA-N
PubChem Compound ID 138756244
Drug Binding Sites of Target  Top
PDB ID: 6ZIZ      CRYSTAL STRUCTURE OF NRAS Q61R IN COMPLEX WITH GTP AND COMPOUND 18
Method X-ray diffraction Resolution 1.78 Å Mutation Yes [1]
PDB Sequence
MTEYKLVVVG
10
AGGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
REEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNSKSF
90
ADINLYREQI
100

KRVKDSDDVP
110
MVLVGNKSDL
120
PTRTVDTKQA
130
HELAKSYGIP
140
FIETSAKTRQ
150

GVEDAFYTLV
160
REIRQYRMKK
170
Residue
Distance (Å)
LYS5
2.527
LEU6
3.026
VAL7
2.116
GLU37
1.575
SER39
2.331
TYR40
4.780
ARG41
3.041
ASP54
2.014
ILE55
3.736
Residue
Distance (Å)
LEU56
2.567
MET67
4.045
GLN70
2.211
TYR71
2.675
THR74
2.568
GLY75
2.476
GLU76
3.832
GLY77
4.823
PDB ID: 6ZIR      CRYSTAL STRUCTURE OF NRAS (C118S) IN COMPLEX WITH GDP AND COMPOUND 18
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [1]
PDB Sequence
MTEYKLVVVG
10
AGGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
MRDQYMRTGE
76
GFLCVFAINN
86
SKSFADINLY
96
REQIKRVKDS
106

DDVPMVLVGN
116
KSDLPTRTVD
126
TKQAHELAKS
136
YGIPFIETSA
146
KTRQGVEDAF
156

YTLVREIRQY
166
RMK
Residue
Distance (Å)
THR2
4.041
TYR4
3.423
LYS5
3.869
LEU6
3.547
VAL7
3.483
GLU37
2.905
SER39
3.607
ARG41
3.759
ILE46
4.666
ASP47
2.802
GLY48
3.506
Residue
Distance (Å)
GLU49
2.602
ASP54
2.751
ILE55
4.600
LEU56
3.410
GLN70
3.880
TYR71
3.447
THR74
2.761
GLY75
3.666
ARG164
3.276
GLN165
3.871
MET168
3.752
References  Top
REF 1 Drugging all RAS isoforms with one pocket. Future Med Chem. 2020 Nov;12(21):1911-1923.

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