Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T13201 | Target Info | |||
| Target Name | Carbonic anhydrase I (CA-I) | ||||
| Synonyms | Carbonic anhydrase B; Carbonic anhydrase 1; Carbonate dehydratase I; CAB | ||||
| Target Type | Successful Target | ||||
| Gene Name | CA1 | ||||
| Biochemical Class | Alpha-carbonic anhydrase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1-(2-Ethoxyethoxy)-3,5-Bis(Trifluoromethyl)benzene | Ligand Info | |||
| Canonical SMILES | CCOCCOC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F | ||||
| InChI | 1S/C12H12F6O2/c1-2-19-3-4-20-10-6-8(11(13,14)15)5-9(7-10)12(16,17)18/h5-7H,2-4H2,1H3 | ||||
| InChIKey | GWAJLKXPMOKZEL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 70789750 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3W6I Crystal structure of 19F probe-labeled hCAI | ||||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [1] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
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| PDB ID: 3W6H Crystal structure of 19F probe-labeled hCAI in complex with acetazolamide | ||||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | No | [2] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Quantitative Comparison of Protein Dynamics in Live Cells and In Vitro by In-Cell 19F-NMR | ||||
| REF 2 | Quantitative Comparison of Protein Dynamics in Live Cells and In Vitro by In-Cell 19F-NMR | ||||
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