Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02702 | Target Info | |||
| Target Name | Bacterial Dihydrofolate reductase (Bact DHFR) | ||||
| Synonyms | Bact Dihydrofolate reductase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | Bact DHFR | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Trimethoprim | Ligand Info | |||
| Canonical SMILES | COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N | ||||
| InChI | 1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) | ||||
| InChIKey | IEDVJHCEMCRBQM-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5578 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7MYM Crystal structure of Escherichia coli dihydrofolate reductase in complex with TRIMETHOPRIM and NADPH | ||||||
| Method | X-ray diffraction | Resolution | 3.04 Å | Mutation | No | [1] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILER |
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| PDB ID: 6XG5 X-ray structure of Escherichia coli dihydrofolate reductase in complex with trimethoprim | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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| PDB ID: 6XG4 X-ray structure of Escherichia coli dihydrofolate reductase L28R mutant in complex with trimethoprim | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADRAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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| PDB ID: 7NAE Crystal structure of Escherichia coli dihydrofolate reductase in complex with TRIMETHOPRIM | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| PDB Sequence |
MISLIAALAV
10 DRVIGMENAM20 PWNLPADLAW30 FKRNTLNKPV40 IMGRHTWESI50 GRPLPGRKNI 60 ILSSQPGTDD70 RVTWVKSVDE80 AIAACGDVPE90 IMVIGGGRVY100 EQFLPKAQKL 110 YLTHIDAEVE120 GDTHFPDYEP130 DDWESVFSEF140 HDADAQNSHS150 YCFEILERR |
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Click to Show 3D Structure of This Binding Site
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| PDB ID: 6RUM Crystal structure of GFP-LAMA-G97 - a GFP enhancer nanobody with cpDHFR insertion and TMP and NADPH | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
QVQLVESGGA
10 LVQPGGSLRL20 SCAASGFPVN30 RYSMRWYRQA40 PGKEREWVAG50 MSSAGDRSSY 59 EDSVKGRFTI69 SRDDARNTVY79 LQMNSLKPED86 TAVYYCNVNV96 GLPADLAWFK 106 RNTLNKPVIM116 GRHTWESIGR126 PLPGRKNIIL136 SSQPGTDDRV146 TWVKSVDEAI 156 AACGDVPEIM166 VIGGGRVYEQ176 FLPKAQKLYL186 THIDAEVEGD196 THFPDYEPDD 206 WESVFSEFHD216 ADAQNSHSYC226 FEILERRGGG238 MISLIAALAV248 DRVIGMENAM 258 PWNFEYWGQG268 TQVTVS
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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 .TOP or .TOP2 or .TOP3 or :3TOP;style chemicals stick;color identity;select .A:95 or .A:101 or .A:102 or .A:104 or .A:105 or .A:120 or .A:123 or .A:124 or .A:126 or .A:128 or .A:167 or .A:168 or .A:169 or .A:174 or .A:187 or .A:243 or .A:244 or .A:245 or .A:258 or .A:261; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN95
3.788
ASP101
2.796
LEU102
4.068
TRP104
4.331
PHE105
3.343
THR120
4.968
SER123
3.553
ILE124
3.731
ARG126
4.001
LEU128
4.133
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| PDB ID: 6RUL Crystal structure of GFP-LAMA-F98 - a GFP enhancer nanobody with cpDHFR insertion and TMP and NADPH | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
QVQLVESGGA
10 LVQPGGSLRL20 SCAASGFPVN30 RYSMRWYRQA40 PGKEREWVAG50 MSSAGDRSSY 59 EDSVKGRFTI69 SRDDARNTVY79 LQMNSLKPED86 TAVYYCNVNV96 GFLPADLAWF 106 KRNTLNKPVI116 MGRHTWESIG126 RPLPGRKNII136 LSSQPGTDDR146 VTWVKSVDEA 156 IAACGDVPEI166 MVIGGGRVYE176 QFLPKAQKLY186 LTHIDAEVEG196 DTHFPDYEPD 206 DWESVFSEFH216 DADAQNSHSY226 CFEILERRGG236 GMISLIAALA248 VDRVIGMENA 258 MPWNEYWGQG268 TQVTVS
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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 .TOP or .TOP2 or .TOP3 or :3TOP;style chemicals stick;color identity;select .A:102 or .A:103 or .A:105 or .A:106 or .A:124 or .A:125 or .A:127 or .A:129 or .A:169 or .A:170 or .A:175 or .A:188 or .A:244 or .A:245 or .A:246 or .A:259; 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 | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens. Commun Biol. 2022 May 13;5(1):459. | ||||
| REF 2 | A trimethoprim derivative impedes antibiotic resistance evolution. Nat Commun. 2021 May 19;12(1):2949. | ||||
| REF 3 | Chemogenetic Control of Nanobodies. Nat Methods. 2020 Mar;17(3):279-282. | ||||
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