Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-Phosphoglyceric Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)O)OP(=O)(O)O | ||||
| InChI | 1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) | ||||
| InChIKey | OSJPPGNTCRNQQC-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 724 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2VFG Crystal structure of the F96H mutant of Plasmodium falciparum triosephosphate isomerase with 3-phosphoglycerate bound at the dimer interface | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [1] |
| 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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| PDB ID: 2VFH Crystal structure of the F96W mutant of Plasmodium falciparum triosephosphate isomerase complexed with 3-phosphoglycerate | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
ARKYFVAANW
11 KCNGTLESIK21 SLTNSFNNLD31 FDPSKLDVVV41 FPVSVHYDHT51 RKLLQSKFST 61 GIQNVSKFGN71 GSYTGEVSAE81 IAKDLNIEYV91 IIGHWERRKY101 FHETDEDVRE 111 KLQASLKNNL121 KAVVCFGESL131 EQREQNKTIE141 VITKQVKAFV151 DLIDNFDNVI 161 LVYEPLWAIG171 TGKTATPEQA181 QLVHKEIRKI191 VKDTCGEKQA201 NQIRILYGGS 211 VNTENCSSLI221 QQEDIDGFLV231 GNASLKESFV241 DIIKSAM
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| PDB ID: 2VFE Crystal structure of F96S mutant of Plasmodium falciparum triosephosphate isomerase with 3- phosphoglycerate bound at the dimer interface | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
ARKYFVAANW
11 KCNGTLESIK21 SLTNSFNNLD31 FDPSKLDVVV41 FPVSVHYDHT51 RKLLQSKFST 61 GIQNVSKFGN71 GSYTGEVSAE81 IAKDLNIEYV91 IIGHSERRKY101 FHETDEDVRE 111 KLQASLKNNL121 KAVVCFGESL131 EQREQNKTIE141 VITKQVKAFV151 DLIDNFDNVI 161 LVYEPLWAIG171 TGKTATPEQA181 QLVHKEIRKI191 VKDTCGEKQA201 NQIRILYGGS 211 VNTENCSSLI221 QQEDIDGFLV231 GNASLKESFV241 DIIKSAM
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| PDB ID: 2VFI Crystal structure of the Plasmodium falciparum triosephosphate isomerase in the loop closed state with 3-phosphoglycerate bound at the active site and interface | ||||||
| Method | X-ray diffraction | Resolution | 2.25 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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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:10 or .A:12 or .A:65 or .A:66 or .A:68 or .A:77 or .A:95 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:108 or .A:112 or .A:165 or .A:169 or .A:170 or .A:171 or .A:172 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
|
ASN10
3.248
LYS12
2.812
ASN65
2.970
VAL66
4.636
LYS68
2.786
GLU77
4.342
HIS95
2.640
GLU97
4.119
ARG98
2.872
PHE102
3.069
HIS103
3.475
GLU104
2.835
ASP108
3.462
LYS112
2.631
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| PDB ID: 1M7O Plasmodium Falciparum Triosephosphate isomerase (PfTIM) compled to substrate analog 3-phosphoglycerate (3PG) | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| 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 .3PG or .3PG2 or .3PG3 or :33PG;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:212 or .A:230 or .A:231 or .A:232 or .A:233; 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 | 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 2 | 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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