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 Guanosine-5'-Triphosphate Ligand Info
Canonical SMILES C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
InChI 1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKey XKMLYUALXHKNFT-UUOKFMHZSA-N
PubChem Compound ID 135398633
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)
GLY10
4.648
ALA11
3.872
GLY12
2.358
GLY13
2.032
VAL14
2.865
GLY15
2.190
LYS16
1.822
SER17
1.867
ALA18
1.851
LEU19
4.466
PHE28
2.814
VAL29
2.539
ASP30
2.543
GLU31
3.734
TYR32
1.626
ASP33
3.698
Residue
Distance (Å)
PRO34
2.475
THR35
1.877
ASP57
4.672
THR58
4.093
ALA59
3.560
GLY60
2.116
ARG61
3.608
ASN116
2.259
LYS117
2.453
SER118
4.285
ASP119
2.778
LEU120
2.693
THR144
4.591
SER145
2.476
ALA146
1.999
LYS147
2.827
PDB ID: 7F68      Crystal structure of N-ras S89D
Method X-ray diffraction Resolution 1.24 Å Mutation Yes [2]
PDB Sequence
MTEYKLVVVG
10
AGGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
REEYSAMRDQ
70
YMRTGEGFLC
80
VFAINNSKDF
90
ADINLYREQI
100

KRVKDSDDVP
110
MVLVGNKCDL
120
PTRTVDTKQA
130
HELAKSYGIP
140
FIETSAKTRQ
150

GVEDAFYTLV
160
REIRQYRMK
Residue
Distance (Å)
GLY10
4.657
ALA11
3.918
GLY12
3.575
GLY13
3.021
VAL14
3.247
GLY15
2.997
LYS16
2.628
SER17
2.971
ALA18
2.780
LEU19
4.978
PHE28
3.507
VAL29
3.824
ASP30
3.354
GLU31
3.126
TYR32
2.573
ASP33
4.306
Residue
Distance (Å)
PRO34
3.917
THR35
2.853
ASP57
4.730
THR58
4.059
ALA59
3.894
GLY60
2.779
ARG61
4.086
ASN116
3.150
LYS117
3.150
CYS118
4.801
ASP119
2.803
LEU120
3.584
THR144
4.677
SER145
3.475
ALA146
2.875
LYS147
3.651
References  Top
REF 1 Drugging all RAS isoforms with one pocket. Future Med Chem. 2020 Nov;12(21):1911-1923.
REF 2 Crystal structure of N-ras S89D

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