Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T59130 | Target Info | |||
| Target Name | Bacterial Triosephosphate isomerase (Bact TPI) | ||||
| Synonyms | Triose-phosphate isomerase; TPI; TIM | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact TPI | ||||
| Biochemical Class | Intramolecular oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 3-Hydroxypyruvic Acid | Ligand Info | |||||
| Structure Description | Plasmodium falciparum TIM complexed to 2-phosphoglycerate | PDB:1O5X | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
RKYFVAANWK
12 CNGTLESIKS22 LTNSFNNLDF32 DPSKLDVVVF42 PVSVHYDHTR52 KLLQSKFSTG 62 IQNVSKFGNG72 SYTGEVSAEI82 AKDLNIEYVI92 IGHFERRKYF102 HETDEDVREK 112 LQASLKNNLK122 AVVCFGESLE132 QREQNKTIEV142 ITKQVKAFVD152 LIDNFDNVIL 162 VYEPLWAIGT172 GKTATPEQAQ182 LVHKEIRKIV192 KDTCGEKQAN202 QIRILYGGSV 212 NTENCSSLIQ222 QEDIDGFLVG232 NASLKESFVD242 IIKSAM
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| Ligand Name: 2-Phosphoglycolic Acid | Ligand Info | |||||
| Structure Description | Structure of C126S mutant of Plasmodium falciparum triosephosphate isomerase complexed with PGA | PDB:3PVF | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [2] |
| PDB Sequence |
RKYFVAANWK
12 CNGTLESIKS22 LTNSFNNLDF32 DPSKLDVVVF42 PVSVHYDHTR52 KLLQSKFSTG 62 IQNVSKFGNG72 SYTGEVSAEI82 AKDLNIEYVI92 IGHFERRKYF102 HETDEDVREK 112 LQASLKNNLK122 AVVSFGESLE132 QREQNKTIEV142 ITKQVKAFVD152 LIDNFDNVIL 162 VYEPLWAIGT172 GKTATPEQAQ182 LVHKEIRKIV192 KDTCGEKQAN202 QIRILYGGSV 212 NTENCSSLIQ222 QEDIDGFLVG232 NASLKESFVD242 IIKSAM
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-Phosphoglyceric Acid | Ligand Info | |||||
| Structure Description | Crystal structure of the F96H mutant of Plasmodium falciparum triosephosphate isomerase with 3-phosphoglycerate bound at the dimer interface | PDB:2VFG | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [3] |
| PDB Sequence |
ARKYFVAANW
11 KCNGTLESIK21 SLTNSFNNLD31 FDPSKLDVVV41 FPVSVHYDHT51 RKLLQSKFST 61 GIQNVSKFGN71 GSYTGEVSAE81 IAKDLNIEYV91 IIGHHERRKY101 FHETDEDVRE 111 KLQASLKNNL121 KAVVCFGESL131 EQREQNKTIE141 VITKQVKAFV151 DLIDNFDNVI 161 LVYEPLWAIG171 TGKTATPEQA181 QLVHKEIRKI191 VKDTCGEKQA201 NQIRILYGGS 211 VNTENCSSLI221 QQEDIDGFLV231 GNASLKESFV241 DIIKSAM
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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 .3PG or .3PG2 or .3PG3 or :33PG;style chemicals stick;color identity;select .A:65 or .A:66 or .A:68 or .A:77 or .A:98 or .A:102 or .A:103 or .A:104 or .A:108 or .A:112; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Glycerol-2-phosphate | Ligand Info | |||||
| Structure Description | Structure of the loop6 hinge mutant of Plasmodium falciparum Triosephosphate Isomerase, W168F, complexed with Glycerol-2-phosphate | PDB:1WOA | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
RKYFVAANWK
12 CNGTLESIKS22 LTNSFNNLDF32 DPSKLDVVVF42 PVSVHYDHTR52 KLLQSKFSTG 62 IQNVSKFGNG72 SYTGEVSAEI82 AKDLNIEYVI92 IGHFERRKYF102 HETDEDVREK 112 LQASLKNNLK122 AVVCFGESLE132 QREQNKTIEV142 ITKQVKAFVD152 LIDNFDNVIL 162 VYEPLFAIGT172 GKTATPEQAQ182 LVHKEIRKIV192 KDTCGEKQAN202 QIRILYGGSV 212 NTENCSSLIQ222 QEDIDGFLVG232 NASLKESFVD242 IIKSAM
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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 .G2H or .G2H2 or .G2H3 or :3G2H;style chemicals stick;color identity;select .A:12 or .A:95 or .A:97 or .A:170 or .A:209 or .A:210 or .A:211 or .A:212 or .A:230 or .A:231 or .A:232 or .A:233 or .A:234; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Glyceraldehyde-3-phosphate | Ligand Info | |||||
| Structure Description | Plasmodium Falciparum Triosephosphate isomerase (PfTIM) compled to substrate analog glycerol-3-phosphate (G3P). | PDB:1M7P | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
RKYFVAANWK
12 CNGTLESIKS22 LTNSFNNLDF32 DPSKLDVVVF42 PVSVHYDHTR52 KLLQSKFSTG 62 IQNVSKFGNG72 SYTGEVSAEI82 AKDLNIEYVI92 IGHFERRKYF102 HETDEDVREK 112 LQASLKNNLK122 AVVCFGESLE132 QREQNKTIEV142 ITKQVKAFVD152 LIDNFDNVIL 162 VYEPLWAIGT172 GKTATPEQAQ182 LVHKEIRKIV192 KDTCGEKQAN202 QIRILYGGSV 212 NTENCSSLIQ222 QEDIDGFLVG232 NASLKESFVD242 IIKSAM
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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 .G3H or .G3H2 or .G3H3 or :3G3H;style chemicals stick;color identity;select .A:10 or .A:12 or .A:95 or .A:96 or .A:97 or .A:165 or .A:170 or .A:209 or .A:210 or .A:211 or .A:230 or .A:231 or .A:232 or .A:233 or .A:234; 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 of Plasmodium falciparum triose-phosphate isomerase-2-phosphoglycerate complex at 1.1-A resolution. J Biol Chem. 2003 Dec 26;278(52):52461-70. | ||||
| REF 2 | Probing the role of the fully conserved Cys126 in triosephosphate isomerase by site-specific mutagenesis--distal effects on dimer stability. FEBS J. 2011 Jun;278(11):1932-43. | ||||
| REF 3 | Biochemical and structural characterization of residue 96 mutants of Plasmodium falciparum triosephosphate isomerase: active-site loop conformation, hydration and identification of a dimer-interface ligand-binding site. Acta Crystallogr D Biol Crystallogr. 2009 Aug;65(Pt 8):847-57. | ||||
| REF 4 | Structures of unliganded and inhibitor complexes of W168F, a Loop6 hinge mutant of Plasmodium falciparum triosephosphate isomerase: observation of an intermediate position of loop6. J Mol Biol. 2004 Oct 22;343(3):671-84. | ||||
| REF 5 | Structures of Plasmodium falciparum triosephosphate isomerase complexed to substrate analogues: observation of the catalytic loop in the open conformation in the ligand-bound state. Acta Crystallogr D Biol Crystallogr. 2002 Dec;58(Pt 12):1992-2000. | ||||
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