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 | S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||
| Canonical SMILES | C(CSSCC(C(=O)O)N)O | ||||
| InChI | 1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 | ||||
| InChIKey | YPUBRSXDQSFQBA-BYPYZUCNSA-N | ||||
| PubChem Compound ID | 170018 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5Z6F High-pressure Crystal Structure Analysis of DHFR(0.1 MPa) | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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| PDB ID: 5Z6J High-pressure Crystal Structure Analysis of M20 loop closed DHFR at 220 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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| PDB ID: 5Z6K High-pressure Crystal Structure Analysis of M20 loop closed DHFR at 400 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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| PDB ID: 5Z6L High-pressure Crystal Structure Analysis of M20 loop closed DHFR at 650 MPa | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:112 or .A:113 or .A:114 or .A:138 or .A:139 or .A:140 or .A:141 or .A:150 or .A:151 or .A:153 or .A:154; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5Z6M High-pressure Crystal Structure Analysis of M20 loop closed DHFR at 800 MPa | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
HMISLIAALA
9 VDRVIGMENA19 MPWNLPADLA29 WFKRNTLNKP39 VIMGRHTWES49 IGRPLPGRKN 59 IILSSQPGTD69 DRVTWVKSVD79 EAIAACGDVP89 EIMVIGGGRV99 YEQFLPKAQK 109 LYLTHIDAEV119 EGDTHFPDYE129 PDDWESVFSE139 FHDADAQNSH149 SYFEILERR |
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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 .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:112 or .A:113 or .A:114 or .A:115 or .A:138 or .A:139 or .A:140 or .A:141 or .A:150 or .A:151 or .A:153 or .A:154; 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 | High-pressure protein crystal structure analysis of Escherichia coli dihydrofolate reductase complexed with folate and NADP(). Acta Crystallogr D Struct Biol. 2018 Sep 1;74(Pt 9):895-905. | ||||
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