Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T21669 | Target Info | |||
| Target Name | Glutathione S-transferase P (GSTP1) | ||||
| Synonyms | GSTP11; GSTP1-1; GST3; GST classpi; GST class-pi; FAEES3 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | GSTP1 | ||||
| Biochemical Class | Alkyl aryl transferase | ||||
| 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: 1PGT CRYSTAL STRUCTURE OF HUMAN GLUTATHIONE S-TRANSFERASE P1-1[V104] COMPLEXED WITH S-HEXYLGLUTATHIONE | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
MPPYTVVYFP
9 VRGRCAALRM19 LLADQGQSWK29 EEVVTVETWQ39 EGSLKASCLY49 GQLPKFQDGD 59 LTLYQSNTIL69 RHLGRTLGLY79 GKDQQEAALV89 DMVNDGVEDL99 RCKYVSLIYT 109 NYEAGKDDYV119 KALPGQLKPF129 ETLLSQNQGG139 KTFIVGDQIS149 FADYNLLDLL 159 LIHEVLAPGC169 LDAFPLLSAY179 VGRLSARPKL189 KAFLASPEYV199 NLPINGNGKQ 209
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| PDB ID: 17GS GLUTATHIONE S-TRANSFERASE P1-1 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
MPPYTVVYFP
9 VRGRCAALRM19 LLADQGQSWK29 EEVVTVETWQ39 EGSLKASCLY49 GQLPAFQDGD 59 LTLYQSNTIL69 RHLGRTLGLY79 GKDQQEAALV89 DMVNDGVEDL99 RCKYISLIYT 109 NYEAGKDDYV119 KALPGQLKPF129 ETLLSQNQGG139 KTFIVGDQIS149 FADYNLLDLL 159 LIHEVLAPGC169 LDAFPLLSAY179 VGRLSARPKL189 KAFLASPEYV199 NLPINGNGKQ 209
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| PDB ID: 9GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1, COMPLEX WITH S-HEXYL GLUTATHIONE | ||||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [3] |
| PDB Sequence |
PYTVVYFPVR
11 GRCAALRMLL21 ADQGQSWKEE31 VVTVETWQEG41 SLKASCLYGQ51 LPKFQDGDLT 61 LYQSNTILRH71 LGRTLGLYGK81 DQQEAALVDM91 VNDGVEDLRC101 KYISLIYTNY 111 EAGKDDYVKA121 LPGQLKPFET131 LLSQNQGGKT141 FIVGDQISFA151 DYNLLDLLLI 161 HEVLAPGCLD171 AFPLLSAYVG181 RLSARPKLKA191 FLASPEYVNL201 PINGNGKQ |
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| PDB ID: 2J9H Crystal structure of human glutathione-S-transferase P1-1 cys-free mutant in complex with S-hexylglutathione at 2.4 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [4] |
| PDB Sequence |
PPYTVVYFPV
11 RGRSAALRML21 LADQGQSWKE31 EVVTVETWQE41 GSLKASALYG51 QLPKFQDGDL 61 TLYQSNTILR71 HLGRTLGLYG81 KDQQEAALVD91 MVNDGVEDLR101 AKYISLIYTN 111 YEAGKDDYVK121 ALPGQLKPFE131 TLLSQNQGGK141 TFIVGDQISF151 ADYNLLDLLL 161 IHEVLAPGSL171 DAFPLLSAYV181 GRLSARPKLK191 AFLASPEYVN201 LPINGNGKQ |
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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:8 or .A:9 or .A:11 or .A:14 or .A:36 or .A:39 or .A:45 or .A:51 or .A:52 or .A:53 or .A:54 or .A:65 or .A:66 or .A:67 or .A:109 or .A:205 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4GSS HUMAN GLUTATHIONE S-TRANSFERASE P1-1 Y108F MUTANT | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
PYTVVYFPVR
11 GRCAALRMLL21 ADQGQSWKEE31 VVTVETWQEG41 SLKASCLYGQ51 LPKFQDGDLT 61 LYQSNTILRH71 LGRTLGLYGK81 DQQEAALVDM91 VNDGVEDLRC101 KYISLIFTNY 111 EAGKDDYVKA121 LPGQLKPFET131 LLSQNQGGKT141 FIVGDQISFA151 DYNLLDLLLI 161 HEVLAPGCLD171 AFPLLSAYVG181 RLSARPKLKA191 FLASPEYVNL201 PINGNGKQ |
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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:7 or .A:8 or .A:10 or .A:13 or .A:35 or .A:38 or .A:44 or .A:50 or .A:51 or .A:52 or .A:53 or .A:64 or .A:65 or .A:66 or .A:108 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure and function of the xenobiotic substrate-binding site and location of a potential non-substrate-binding site in a class pi glutathione S-transferase. Biochemistry. 1997 Aug 12;36(32):9690-702. | ||||
| REF 2 | Glutathione S-transferase P1-1 | ||||
| REF 3 | The structures of human glutathione transferase P1-1 in complex with glutathione and various inhibitors at high resolution. J Mol Biol. 1997 Nov 21;274(1):84-100. | ||||
| REF 4 | Modulating catalytic activity by unnatural amino acid residues in a GSH-binding loop of GST P1-1. J Mol Biol. 2008 Feb 22;376(3):811-26. | ||||
| REF 5 | Multifunctional role of Tyr 108 in the catalytic mechanism of human glutathione transferase P1-1. Crystallographic and kinetic studies on the Y108F mutant enzyme. Biochemistry. 1997 May 20;36(20):6207-17. | ||||
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