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 T01521 Target Info
Target Name Glutathione S-transferase omega-1 (GSTO-1)
Synonyms SPG-R; S-(Phenacyl)glutathione reductase; Monomethylarsonic acid reductase; MMA(V) reductase; Glutathione-dependent dehydroascorbate reductase; Glutathione S-transferase omega 1-1; GSTTLP28; GSTO-1; GSTO 1-1
Target Type Preclinical Target
Gene Name GSTO1
UniProt ID
GSTO1_HUMAN
Ligand General Information  Top
Ligand Name N-[3-(N-(2-chloro-1-oxoethyl)-4-nitroanilino)propyl]-2,2,2-trifluoroacetamide Ligand Info
Canonical SMILES C1=CC(=CC=C1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]
InChI 1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)
InChIKey RPFLJHUKWQKWPO-UHFFFAOYSA-N
PubChem Compound ID 4257368
Drug Binding Sites of Target  Top
PDB ID: 5YVO      Human Glutathione Transferase Omega1 covalently bound to ML175 inhibitor
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
GESARSLGKG
12
SAPPGPVPEG
22
SIRIYSMRFC
32
PFAERTRLVL
42
KAKGIRHEVI
52

NINLKNKPEW
62
FFKKNPFGLV
72
PVLENSQGQL
82
IYESAITCEY
92
LDEAYPGKKL
102

LPDDPYEKAC
112
QKMILELFSK
122
VPSLVGSFIR
132
SQNKEDYAGL
142
KEEFRKEFTK
152

LEEVLTNKKT
162
TFFGGNSISM
172
IDYLIWPWFE
182
RLEAMKLNEC
192
VDHTPKLKLW
202

MAAMKEDPTV
212
SALLTSEKDW
222
QGFLELYLQN
232
SPEACDYGL
Residue
Distance (Å)
MET29
3.622
PHE31
4.413
CYS32
1.637
PRO33
3.082
PHE34
3.116
ALA35
4.863
LEU56
3.441
LYS57
3.508
VAL72
4.190
TYR108
3.410
CYS112
1.645
GLN113
4.766
MET115
3.745
ILE116
4.050
LEU119
4.605
Residue
Distance (Å)
PRO124
4.714
VAL127
2.933
GLY128
3.641
ILE131
3.769
GLU155
3.328
VAL156
3.851
ASN159
2.761
LYS160
3.313
TRP180
3.827
ARG183
3.918
MET187
4.991
TRP222
3.384
PHE225
4.019
TYR229
3.196
CYS237
3.758
PDB ID: 5V3Q      Human GSTO1-1 complexed with ML175
Method X-ray diffraction Resolution 2.25 Å Mutation No [2]
PDB Sequence
GESARSLGKG
12
SAPPGPVPEG
22
SIRIYSMRFC
32
PFAERTRLVL
42
KAKGIRHEVI
52

NINLKNKPEW
62
FFKKNPFGLV
72
PVLENSQGQL
82
IYESAITCEY
92
LDEAYPGKKL
102

LPDDPYEKAC
112
QKMILELFSK
122
VPSLVGSFIR
132
SQNKEDYAGL
142
KEEFRKEFTK
152

LEEVLTNKKT
162
TFFGGNSISM
172
IDYLIWPWFE
182
RLEAMKLNEC
192
VDHTPKLKLW
202

MAAMKEDPTV
212
SALLTSEKDW
222
QGFLELYLQN
232
SPEACDYGL
Residue
Distance (Å)
MET29
3.630
PHE31
4.736
CYS32
1.712
PRO33
3.214
PHE34
3.014
ALA35
4.792
LEU56
3.610
LYS57
3.460
VAL72
4.190
VAL127
3.644
Residue
Distance (Å)
GLY128
4.328
ILE131
3.799
ARG183
4.726
MET187
4.603
TRP222
3.258
PHE225
3.779
LEU226
4.042
TYR229
3.119
CYS237
4.099
References  Top
REF 1 Glutathione transferase Omega 1-1 (GSTO1-1) modulates Akt and MEK1/2 signaling in human neuroblastoma cell SH-SY5Y. Proteins. 2019 Jul;87(7):588-595.
REF 2 GSTO1-1 plays a pro-inflammatory role in models of inflammation, colitis and obesity. Sci Rep. 2017 Dec 19;7(1):17832.

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