Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Glutathione | Ligand Info | |||||
| Structure Description | Human Glutathione Transferase Omega1 | PDB:5YVN | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [1] |
| PDB Sequence |
ESARSLGKGS
13 APPGPVPEGS23 IRIYSMRFCP33 FAERTRLVLK43 AKGIRHEVIN53 INLKNKPEWF 63 FKKNPFGLVP73 VLENSQGQLI83 YESAITCEYL93 DEAYPGKKLL103 PDDPYEKACQ 113 KMILELFSKV123 PSLVGSFIRS133 QNKEDYAGLK143 EEFRKEFTKL153 EEVLTNKKTT 163 FFGGNSISMI173 DYLIWPWFER183 LEAMKLNECV193 DHTPKLKLWM203 AAMKEDPTVS 213 ALLTSEKDWQ223 GFLELYLQNS233 PEACDYGL
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Vitamin C | Ligand Info | |||||
| Structure Description | Human Glutathione Transferase O1-1 C32S Mutant in Complex with Ascorbic Acid | PDB:3VLN | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
GESARSLGKG
12 SAPPGPVPEG22 SIRIYSMRFS32 PFAERTRLVL42 KAKGIRHEVI52 NINLKNKPEW 62 FFKKNPFGLV72 PVLENSQGQL82 IYESAITCEY92 LDEAYPGKKL102 LPDDPYEKAC 112 QKMILELFSK122 VPSLVGSFIR132 SQNKEDYAGL142 KEEFRKEFTK152 LEEVLTNKKT 162 TFFGGNSISM172 IDYLIWPWFE182 RLEAMKLNEC192 VDHTPKLKLW202 MAAMKEDPTV 212 SALLTSEKDW222 QGFLELYLQN232 SPEACDYGL
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| Ligand Name: (2S)-2-azaniumyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate | Ligand Info | |||||
| Structure Description | Structural Insights into Omega-Class Glutathione Transferases: A Snapshot of Enzyme Reduction and Identification of the Non-Catalytic Ligandin Site. | PDB:4IS0 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [3] |
| PDB Sequence |
ESARSLGKGS
13 APPGPVPEGS23 IRIYSMRFAP33 FAERTRLVLK43 AKGIRHEVIN53 INLKNKPEWF 63 FKKNPFGLVP73 VLENSQGQLI83 YESAITCEYL93 DEAYPGKKLL103 PDDPYEKACQ 113 KMILELFSKV123 PSLVGSFIRS133 QNKEDYAGLK143 EEFRKEFTKL153 EEVLTNKKTT 163 FFGGNSISMI173 DYLIWPWFER183 LEAMKLNECV193 DHTPKLKLWM203 AAMKEDPTVS 213 ALLTSEKDWQ223 GFLELYLQNS233 PEACDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GDS or .GDS2 or .GDS3 or :3GDS;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:37 or .A:56 or .A:57 or .A:59 or .A:70 or .A:71 or .A:72 or .A:73 or .A:85 or .A:86 or .A:87 or .A:124 or .A:127 or .A:128 or .A:131 or .A:180 or .A:183 or .A:222 or .A:225 or .A:226 or .A:229 or .A:237; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET29
3.247
PHE31
4.632
ALA32
2.426
PRO33
2.496
PHE34
2.296
ALA35
4.010
ARG37
3.754
LEU56
2.059
LYS57
2.568
LYS59
1.950
GLY70
3.226
LEU71
2.488
VAL72
1.910
PRO73
2.710
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| Ligand Name: L-Gamma-Glutamyl-S-[2-(4-Nitrophenyl)-2-Oxoethyl]-L-Cysteinylglycine | Ligand Info | |||||
| Structure Description | Structural Insights into Omega-Class Glutathione Transferases: A Snapshot of Enzyme Reduction and Identification of the Non-Catalytic Ligandin Site. | PDB:4IS0 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [3] |
| PDB Sequence |
ESARSLGKGS
13 APPGPVPEGS23 IRIYSMRFAP33 FAERTRLVLK43 AKGIRHEVIN53 INLKNKPEWF 63 FKKNPFGLVP73 VLENSQGQLI83 YESAITCEYL93 DEAYPGKKLL103 PDDPYEKACQ 113 KMILELFSKV123 PSLVGSFIRS133 QNKEDYAGLK143 EEFRKEFTKL153 EEVLTNKKTT 163 FFGGNSISMI173 DYLIWPWFER183 LEAMKLNECV193 DHTPKLKLWM203 AAMKEDPTVS 213 ALLTSEKDWQ223 GFLELYLQNS233 PEACDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1R4 or .1R42 or .1R43 or :31R4;style chemicals stick;color identity;select .A:34 or .A:37 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:103 or .A:113 or .A:114 or .A:117 or .A:118 or .A:120 or .A:121 or .A:124 or .A:172 or .A:173 or .A:176; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(N-(2-chloro-1-oxoethyl)-4-nitroanilino)propyl]-2,2,2-trifluoroacetamide | Ligand Info | |||||
| Structure Description | Human Glutathione Transferase Omega1 covalently bound to ML175 inhibitor | PDB:5YVO | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
GESARSLGKG
12 SAPPGPVPEG22 SIRIYSMRFC32 PFAERTRLVL42 KAKGIRHEVI52 NINLKNKPEW 62 FFKKNPFGLV72 PVLENSQGQL82 IYESAITCEY92 LDEAYPGKKL102 LPDDPYEKAC 112 QKMILELFSK122 VPSLVGSFIR132 SQNKEDYAGL142 KEEFRKEFTK152 LEEVLTNKKT 162 TFFGGNSISM172 IDYLIWPWFE182 RLEAMKLNEC192 VDHTPKLKLW202 MAAMKEDPTV 212 SALLTSEKDW222 QGFLELYLQN232 SPEACDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MLX or .MLX2 or .MLX3 or :3MLX;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:56 or .A:57 or .A:72 or .A:108 or .A:112 or .A:113 or .A:115 or .A:116 or .A:119 or .A:124 or .A:127 or .A:128 or .A:131 or .A:155 or .A:156 or .A:159 or .A:160 or .A:180 or .A:183 or .A:187 or .A:222 or .A:225 or .A:229 or .A:237; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-chloro-N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(morpholinosulfonyl)phenyl)acetamide | PDB:6PNM | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [4] |
| PDB Sequence |
GESARSLGKG
12 SAPPGPVPEG22 SIRIYSMRFC32 PFAERTRLVL42 KAKGIRHEVI52 NINLKNKPEW 62 FFKKNPFGLV72 PVLENSQGQL82 IYESAITCEY92 LDEAYPGKKL102 LPDDPYEKAC 112 QKMILELFSK122 VPSLVGSFIR132 SQNKEDYAGL142 KEEFRKEFTK152 LEEVLTNKKT 162 TFFGGNSISM172 IDYLIWPWFE182 RLEAMKLNEC192 VDHTPKLKLW202 MAAMKEDPTV 212 SALLTSEKDW222 QGFLELYLQN232 SPEACDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XX0 or .XX02 or .XX03 or :3XX0;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:56 or .A:72 or .A:124 or .A:127 or .A:128 or .A:130 or .A:131 or .A:180 or .A:183 or .A:222 or .A:225 or .A:226 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-chloro-N-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(N-isopropylsulfamoyl)phenyl)acetamide | PDB:6PNO | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [4] |
| PDB Sequence |
GESARSLGKG
12 SAPPGPVPEG22 SIRIYSMRFC32 PFAERTRLVL42 KAKGIRHEVI52 NINLKNKPEW 62 FFKKNPFGLV72 PVLENSQGQL82 IYESAITCEY92 LDEAYPGKKL102 LPDDPYEKAC 112 QKMILELFSK122 VPSLVGSFIR132 SQNKEDYAGL142 KEEFRKEFTK152 LEEVLTNKKT 162 TFFGGNSISM172 IDYLIWPWFE182 RLEAMKLNEC192 VDHTPKLKLW202 MAAMKEDPTV 212 SALLTSEKDW222 QGFLELYLQN232 SPEACDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ORM or .ORM2 or .ORM3 or :3ORM;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:56 or .A:72 or .A:124 or .A:127 or .A:128 or .A:131 or .A:180 or .A:222 or .A:225 or .A:229; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]-4-Quinolinecarboxylic acid | Ligand Info | |||||
| Structure Description | Structure of GSTO1 covalently conjugated to quinolinic acid fluorosulfate | PDB:5UEH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
GESARSLGKG
12 SAPPGPVPEG22 SIRIYSMRFC32 PFAERTRLVL42 KAKGIRHEVI52 NINLKNKPEW 62 FFKKNPFGLV72 PVLENSQGQL82 IYESAITCEY92 LDEAYPGKKL102 LPDDPYEKAC 112 QKMILELFSK122 VPSLVGSFIR132 SQNKEDYAGL142 KEEFRKEFTK152 LEEVLTNKKT 162 TFFGGNSISM172 IDYLIWPWFE182 RLEAMKLNEC192 VDHTPKLKLW202 MAAMKEDPTV 212 SALLTSEKDW222 QGFLELYLQN232 SPEACDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .85P or .85P2 or .85P3 or :385P;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:56 or .A:127 or .A:128 or .A:130 or .A:131 or .A:183 or .A:186 or .A:187 or .A:222 or .A:225 or .A:226 or .A:229 or .A:230 or .A:237; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-chloro-N-[4-chloro-3-[2-methoxyethyl(methyl)sulfamoyl]phenyl]acetamide | Ligand Info | |||||
| Structure Description | Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(N-(2-methoxyethyl)-N-methylsulfamoyl)phenyl)acetamide | PDB:6PNN | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [4] |
| PDB Sequence |
ESARSLGKGS
13 APPGPVPEGS23 IRIYSMRFCP33 FAERTRLVLK43 AKGIRHEVIN53 INLKNKPEWF 63 FKKNPFGLVP73 VLENSQGQLI83 YESAITCEYL93 DEAYPGKKLL103 PDDPYEKACQ 113 KMILELFSKV123 PSLVGSFIRS133 QNKEDYAGLK143 EEFRKEFTKL153 EEVLTNKKTT 163 FFGGNSISMI173 DYLIWPWFER183 LEAMKLNECV193 DHTPKLKLWM203 AAMKEDPTVS 213 ALLTSEKDWQ223 GFLELYLQNS233 PEACDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OR7 or .OR72 or .OR73 or :3OR7;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:56 or .A:72 or .A:124 or .A:127 or .A:128 or .A:131 or .A:180 or .A:183 or .A:222 or .A:225 or .A:226 or .A:229; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{5-(Azepan-1-Ylsulfonyl)-2-[(Ethylsulfanyl)methoxy]phenyl}acetamide | Ligand Info | |||||
| Structure Description | Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-31 | PDB:4YQU | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [6] |
| PDB Sequence |
ESARSLGKGS
13 APPGPVPEGS23 IRIYSMRFCP33 FAERTRLVLK43 AKGIRHEVIN53 INLKNKPEWF 63 FKKNPFGLVP73 VLENSQGQLI83 YESAITCEYL93 DEAYPGKKLL103 PDDPYEKACQ 113 KMILELFSKV123 PSLVGSFIRK136 EDYAGLKEEF146 RKEFTKLEEV156 LTNKKTTFFG 166 GNSISMIDYL176 IWPWFERLEA186 MKLNECVDHT196 PKLKLWMAAM206 KEDPTVSALL 216 TSEKDWQGFL226 ELYLQNSPEA236 CDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4GB or .4GB2 or .4GB3 or :34GB;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:56 or .A:71 or .A:72 or .A:124 or .A:127 or .A:128 or .A:131 or .A:132 or .A:183 or .A:222 or .A:225 or .A:226 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate | Ligand Info | |||||
| Structure Description | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37 | PDB:6MHC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
SNAMSGESAR
7 SLGKGSAPPG17 PVPEGSIRIY27 SMRFCPFAER37 TRLVLKAKGI47 RHEVININLK 57 NKPEWFFKKN67 PFGLVPVLEN77 SQGQLIYESA87 ITCEYLDEAY97 PGKKLLPDDP 107 YEKACQKMIL117 ELFSKVPSLV127 GSFIRSQNKE137 DYAGLKEEFR147 KEFTKLEEVL 157 TNKKTTFFGG167 NSISMIDYLI177 WPWFERLEAM187 KLNECVDHTP197 KLKLWMAAMK 207 EDPTVSALLT217 SEKDWQGFLE227 LYLQNSPEAC237 DYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JRM or .JRM2 or .JRM3 or :3JRM;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:56 or .A:71 or .A:72 or .A:73 or .A:128 or .A:129 or .A:131 or .A:132 or .A:225 or .A:226 or .A:229 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-ethylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide | Ligand Info | |||||
| Structure Description | Glutathione S-transferase Omega 1 bound to covalent inhibitor C4-10 | PDB:4YQV | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [6] |
| PDB Sequence |
SARSLGKGSA
14 PPGPVPEGSI24 RIYSMRFCPF34 AERTRLVLKA44 KGIRHEVINI54 NLKNKPEWFF 64 KKNPFGLVPV74 LENSQGQLIY84 ESAITCEYLD94 EAYPGKKLLP104 DDPYEKACQK 114 MILELFSKVP124 SLVGSFIRSQ134 NKEDYAGLKE144 EFRKEFTKLE154 EVLTNKKTTF 164 FGGNSISMID174 YLIWPWFERL184 EAMKLNECVD194 HTPKLKLWMA204 AMKEDPTVSA 214 LLTSEKDWQG224 FLELYLQNSP234 EACDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4GG or .4GG2 or .4GG3 or :34GG;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:56 or .A:72 or .A:127 or .A:131 or .A:183 or .A:187 or .A:222 or .A:225; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Acetone | Ligand Info | |||||
| Structure Description | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44 | PDB:6MHD | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [7] |
| PDB Sequence |
SNAMSGESAR
7 SLGKGSAPPG17 PVPEGSIRIY27 SMRFCPFAER37 TRLVLKAKGI47 RHEVININLK 57 NKPEWFFKKN67 PFGLVPVLEN77 SQGQLIYESA87 ITCEYLDEAY97 PGKKLLPDDP 107 YEKACQKMIL117 ELFSKVPSLV127 GSFIRSQNKE137 DYAGLKEEFR147 KEFTKLEEVL 157 TNKKTTFFGG167 NSISMIDYLI177 WPWFERLEAM187 KLNECVDHTP197 KLKLWMAAMK 207 EDPTVSALLT217 SEKDWQGFLE227 LYLQNSPEAC237 DYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACN or .ACN2 or .ACN3 or :3ACN;style chemicals stick;color identity;select .A:31 or .A:33 or .A:34 or .A:124 or .A:125 or .A:127 or .A:128 or .A:131 or .A:180 or .A:222 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide | Ligand Info | |||||
| Structure Description | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44 | PDB:6MHD | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [7] |
| PDB Sequence |
SNAMSGESAR
7 SLGKGSAPPG17 PVPEGSIRIY27 SMRFCPFAER37 TRLVLKAKGI47 RHEVININLK 57 NKPEWFFKKN67 PFGLVPVLEN77 SQGQLIYESA87 ITCEYLDEAY97 PGKKLLPDDP 107 YEKACQKMIL117 ELFSKVPSLV127 GSFIRSQNKE137 DYAGLKEEFR147 KEFTKLEEVL 157 TNKKTTFFGG167 NSISMIDYLI177 WPWFERLEAM187 KLNECVDHTP197 KLKLWMAAMK 207 EDPTVSALLT217 SEKDWQGFLE227 LYLQNSPEAC237 DYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JRD or .JRD2 or .JRD3 or :3JRD;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:56 or .A:71 or .A:72 or .A:73 or .A:124 or .A:125 or .A:127 or .A:128 or .A:129 or .A:131 or .A:132 or .A:225 or .A:226 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET29
3.625
PHE31
4.172
CYS32
1.808
PRO33
4.018
PHE34
2.628
ALA35
4.777
LEU56
2.902
LEU71
4.642
VAL72
2.752
PRO73
4.538
PRO124
3.271
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| Ligand Name: 2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-27 | PDB:4YQM | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [6] |
| PDB Sequence |
SARSLGKGSA
14 PPGPVPEGSI24 RIYSMRFCPF34 AERTRLVLKA44 KGIRHEVINI54 NLKNKPEWFF 64 KKNPFGLVPV74 LENSQGQLIY84 ESAITCEYLD94 EAYPGKKLLP104 DDPYEKACQK 114 MILELFSKVP124 SLVGSFIRSQ134 NKEDYAGLKE144 EFRKEFTKLE154 EVLTNKKTTF 164 FGGNSISMID174 YLIWPWFERL184 EAMKLNECVD194 HTPKLKLWMA204 AMKEDPTVSA 214 LLTSEKDWQG224 FLELYLQNSP234 EACDYGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4G9 or .4G92 or .4G93 or :34G9;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:56 or .A:72 or .A:124 or .A:127 or .A:128 or .A:131 or .A:132 or .A:180 or .A:222 or .A:225 or .A:226 or .A:229; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide | Ligand Info | |||||
| Structure Description | Glutathione S-Transferase Omega 1 bound to covalent inhibitor 18 | PDB:6MHB | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [7] |
| PDB Sequence |
ARSLGKGSAP
15 PGPVPEGSIR25 IYSMRFCPFA35 ERTRLVLKAK45 GIRHEVININ55 LKNKPEWFFK 65 KNPFGLVPVL75 ENSQGQLIYE85 SAITCEYLDE95 AYPGKKLLPD105 DPYEKACQKM 115 ILELFSKVPS125 LVGSFIRKED138 YAGLKEEFRK148 EFTKLEEVLT158 NKKTTFFGGN 168 SISMIDYLIW178 PWFERLEAMK188 LNECVDHTPK198 LKLWMAAMKE208 DPTVSALLTS 218 EKDWQGFLEL228 YLQNSPEACD238 YGL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JR7 or .JR72 or .JR73 or :3JR7;style chemicals stick;color identity;select .A:29 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:56 or .A:72 or .A:127 or .A:128 or .A:131 or .A:180 or .A:183 or .A:186 or .A:187 or .A:222 or .A:225 or .A:226 or .A:229; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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 | Structural insights into the dehydroascorbate reductase activity of human omega-class glutathione transferases. J Mol Biol. 2012 Jul 13;420(3):190-203. | ||||
| REF 3 | Structural insights into omega-class glutathione transferases: a snapshot of enzyme reduction and identification of a non-catalytic ligandin site. PLoS One. 2013 Apr 9;8(4):e60324. | ||||
| REF 4 | Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors. J Med Chem. 2020 Mar 26;63(6):2894-2914. | ||||
| REF 5 | Inverse Drug Discovery Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates. J Am Chem Soc. 2018 Jan 10;140(1):200-210. | ||||
| REF 6 | Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor. Nat Commun. 2016 Oct 5;7:13084. | ||||
| REF 7 | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J Med Chem. 2019 Mar 28;62(6):3068-3087. | ||||
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