Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T20401 | Target Info | |||
Target Name | Carbonic anhydrase II (CA-II) | ||||
Synonyms | Carbonic anhydrase C; Carbonic anhydrase 2; Carbonate dehydratase II; CAC | ||||
Target Type | Successful Target | ||||
Gene Name | CA2 | ||||
Biochemical Class | Alpha-carbonic anhydrase | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | 2,3,5,6-Tetrafluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||
Canonical SMILES | C(CS(=O)(=O)C1=C(C(=C(C(=C1F)F)S(=O)(=O)N)F)F)O | ||||
InChI | 1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18) | ||||
InChIKey | WZGGLNWNBUCLIP-UHFFFAOYSA-N | ||||
PubChem Compound ID | 71299337 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 4PZH Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-tetrafluoro-4[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [1] |
PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDFGK133 AVQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTKGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTTPPL203 LECVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
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PDB ID: 6YH4 Crystal structure of chimeric carbonic anhydrase XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | ||||||
Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [2] |
PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HSFKVEFDDS73 QDKAVLKGGP83 LDGTYRLTQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDAGKA134 SQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTKGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLN204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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PDB ID: 7NZX Crystal structure of chimeric carbonic anhydrase VA with 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [3] |
PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNT 62 GYLFQVEFDD72 SQDKAVLKGG82 PLDGTYRLKQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDYGK132 AVQQPDGLAV142 LGIFLKVGSA152 KPGLQKVVDV 162 LDSIKTKGKS172 ADFTNFDPRG182 LLPESLDYWT192 YPGSLTTPPL202 TECVTWIVLK 212 EPISVSSEQV222 LKFRKLNFNG232 EGEPEELMVD242 NWRPAQPLKN252 RQIKASFK |
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References | Top | ||||
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REF 1 | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J Med Chem. 2014 Nov 26;57(22):9435-46. | ||||
REF 2 | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. ChemistryOpen. 2021 May;10(5):567-580. | ||||
REF 3 | Crystal structure of chimeric carbonic anhydrase VA |
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