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 T71081 Target Info
Target Name GTPase HRas (HRAS)
Synonyms p21ras; cHras; c-H-ras; Transforming protein p21; HaRas; Ha-Ras; H-Ras-1; GTPase HRas, Nterminally processed
Target Type Literature-reported Target
Gene Name HRAS
Biochemical Class Small GTPase
UniProt ID
RASH_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: 6ZJ0      CRYSTAL STRUCTURE OF HRAS-G12D IN COMPLEX WITH GCP AND COMPOUND 18
Method X-ray diffraction Resolution 1.76 Å Mutation No [1]
PDB Sequence
MTEYKLVVVG
10
ADGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QAMRDQYMRT
74
GEGFLCVFAI
84
NNTKSFEDIH
94
QYREQIKRVK
104

DSDDVPMVLV
114
GNKCDLAART
124
VESRQAQDLA
134
RSYGIPYIET
144
SAKTRQGVED
154

AFYTLVREIR
164
QH
Residue
Distance (Å)
LYS5
2.644
LEU6
2.935
VAL7
2.233
GLU37
1.811
SER39
2.157
ARG41
2.224
ASP54
2.063
ILE55
3.448
Residue
Distance (Å)
LEU56
2.512
MET67
4.993
GLN70
2.458
TYR71
2.510
THR74
1.513
GLY75
2.583
GLU76
4.059
PDB ID: 6ZL3      CRYSTAL STRUCTURE OF HRAS IN COMPLEX WITH COMPOUND 18 and GDP
Method X-ray diffraction Resolution 2.03 Å Mutation No [1]
PDB Sequence
MTEYKLVVVG
10
AGGVGKSALT
20
IQLIQNHFVD
30
EYDPTIEDSY
40
RKQVVIDGET
50

CLLDILDTAG
60
QSAMRDQYMR
73
TGEGFLCVFA
83
INNTKSFEDI
93
HQYREQIKRV
103

KDSDDVPMVL
113
VGNKCDLAAR
123
TVESRQAQDL
133
ARSYGIPYIE
143
TSAKTRQGVE
153

DAFYTLVREI
163
RQH
Residue
Distance (Å)
LYS5
3.792
LEU6
3.537
VAL7
3.542
GLU37
2.558
SER39
3.218
ARG41
3.659
ASP54
2.844
Residue
Distance (Å)
ILE55
4.456
LEU56
3.452
GLN70
3.240
TYR71
3.444
THR74
2.572
GLY75
3.717
References  Top
REF 1 Drugging all RAS isoforms with one pocket. Future Med Chem. 2020 Nov;12(21):1911-1923.

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