Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17221 | Target Info | |||
| Target Name | Glutathione S-transferase A1 (GSTA1) | ||||
| Synonyms | GTH1; GSTA1-1; GST-epsilon; GST class-alpha member 1; GST HA subunit 1; Androst-5-ene-3,17-dione isomerase; 13-hydroperoxyoctadecadienoate peroxidase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | GSTA1 | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | S-hexylglutathione | Ligand Info | |||
| Canonical SMILES | CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N | ||||
| InChI | 1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 | ||||
| InChIKey | HXJDWCWJDCOHDG-RYUDHWBXSA-N | ||||
| PubChem Compound ID | 97536 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2R3X Crystal structure of an R15L hGSTA1-1 mutant complexed with S-hexyl-glutathione | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
AEKPKLHYFN
11 ARGLMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPMDEK 211 SLEEARKIFR221 F
|
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TYR9
3.284
PHE10
4.329
GLY14
4.750
LEU15
3.611
LEU41
4.601
ARG45
2.899
GLN53
4.375
GLN54
3.099
VAL55
2.626
PRO56
3.909
GLN67
2.783
|
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| PDB ID: 1YDK Crystal structure of the I219A mutant of human glutathione transferase A1-1 with S-hexylglutathione | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [2] |
| PDB Sequence |
EKPKLHYFNA
12 RGRMESTRWL22 LAAAGVEFEE32 KFIKSAEDLD42 KLRNDGYLMF52 QQVPMVEIDG 62 MKLVQTRAIL72 NYIASKYNLY82 GKDIKERALI92 DMYIEGIADL102 GEMILLLPVC 112 PPEEKDAKLA122 LIKEKIKNRY132 FPAFEKVLKS142 HGQDYLVGNK152 LSRADIHLVE 162 LLYYVEELDS172 SLISSFPLLK182 ALKTRISNLP192 TVKKFLQPGS202 PRKPPMD |
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| PDB ID: 3L0H Crystal Structure Analysis of W21A mutant of human GSTA1-1 in complex with S-hexylglutathione | ||||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [3] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRA21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPMDEK 211 SLEEARKIFR221 F
|
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| PDB ID: 2R6K Crystal structure of an I71V hGSTA1-1 mutant in complex with S-hexylglutathione | ||||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | Yes | [4] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAV71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPMDEK 211 SLEEARKIFR221 F
|
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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 .GTX or .GTX2 or .GTX3 or :3GTX;style chemicals stick;color identity;select .A:9 or .A:10 or .A:14 or .A:15 or .A:41 or .A:45 or .A:53 or .A:54 or .A:55 or .A:56 or .A:67 or .A:68 or .A:107 or .A:108 or .A:111 or .A:208 or .A:213 or .A:216 or .A:220 or .A:222; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 1K3Y Crystal Structure Analysis of human Glutathione S-transferase with S-hexyl glutatione and glycerol at 1.3 Angstrom | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [5] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPMDEK 211 SLEEARKIFR221 F
|
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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 .GTX or .GTX2 or .GTX3 or :3GTX;style chemicals stick;color identity;select .A:9 or .A:10 or .A:14 or .A:15 or .A:41 or .A:45 or .A:53 or .A:54 or .A:55 or .A:56 or .A:67 or .A:68 or .A:107 or .A:108 or .A:110 or .A:111 or .A:208 or .A:213 or .A:216 or .A:220 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR9
3.179
PHE10
4.756
GLY14
4.774
ARG15
3.833
LEU41
4.564
ARG45
2.998
GLN53
4.344
GLN54
3.073
VAL55
2.733
PRO56
3.675
GLN67
2.866
|
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| PDB ID: 1K3L Crystal Structure Analysis of S-hexyl-glutathione Complex of Glutathione Transferase at 1.5 Angstroms Resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [5] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAI71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPMDEK 211 SLEEARKIFR221 F
|
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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 .GTX or .GTX2 or .GTX3 or :3GTX;style chemicals stick;color identity;select .A:9 or .A:10 or .A:14 or .A:15 or .A:41 or .A:45 or .A:53 or .A:54 or .A:55 or .A:56 or .A:67 or .A:68 or .A:107 or .A:110 or .A:111 or .A:208 or .A:213 or .A:216 or .A:220 or .A:222; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 3KTL Crystal Structure of an I71A human GSTA1-1 mutant in complex with S-hexylglutathione | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [4] |
| PDB Sequence |
AEKPKLHYFN
11 ARGRMESTRW21 LLAAAGVEFE31 EKFIKSAEDL41 DKLRNDGYLM51 FQQVPMVEID 61 GMKLVQTRAA71 LNYIASKYNL81 YGKDIKERAL91 IDMYIEGIAD101 LGEMILLLPV 111 CPPEEKDAKL121 ALIKEKIKNR131 YFPAFEKVLK141 SHGQDYLVGN151 KLSRADIHLV 161 ELLYYVEELD171 SSLISSFPLL181 KALKTRISNL191 PTVKKFLQPG201 SPRKPPMDEK 211 SLEEARKIFR221 F
|
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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 .GTX or .GTX2 or .GTX3 or :3GTX;style chemicals stick;color identity;select .A:9 or .A:10 or .A:15 or .A:41 or .A:45 or .A:53 or .A:54 or .A:55 or .A:56 or .A:67 or .A:68 or .A:69 or .A:107 or .A:108 or .A:110 or .A:111 or .A:208 or .A:213 or .A:216 or .A:220 or .A:222; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR9
3.207
PHE10
4.986
ARG15
3.819
LEU41
4.602
ARG45
3.070
GLN53
4.449
GLN54
3.033
VAL55
2.636
PRO56
3.731
GLN67
2.988
THR68
2.802
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Arginine 15 stabilizes an S(N)Ar reaction transition state and the binding of anionic ligands at the active site of human glutathione transferase A1-1. Biophys Chem. 2010 Feb;146(2-3):118-25. | ||||
| REF 2 | Tertiary interactions stabilise the C-terminal region of human glutathione transferase A1-1: a crystallographic and calorimetric study. J Mol Biol. 2005 Jun 17;349(4):825-38. | ||||
| REF 3 | Stability of the domain interface contributes towards the catalytic function at the H-site of class alpha glutathione transferase A1-1. Biochim Biophys Acta. 2010 Dec;1804(12):2228-33. | ||||
| REF 4 | The role of a topologically conserved isoleucine in glutathione transferase structure, stability and function. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2010 Jul 1;66(Pt 7):776-80. | ||||
| REF 5 | 1.3-A resolution structure of human glutathione S-transferase with S-hexyl glutathione bound reveals possible extended ligandin binding site. Proteins. 2002 Sep 1;48(4):618-27. | ||||
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