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-Fluorobenzenesulfonamide | Ligand Info | |||
Canonical SMILES | C1=CC=C(C(=C1)F)S(=O)(=O)N | ||||
InChI | 1S/C6H6FNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10) | ||||
InChIKey | WFLBWYLZCQOPCA-UHFFFAOYSA-N | ||||
PubChem Compound ID | 193663 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 2WEG Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors | ||||||
Method | X-ray diffraction | Resolution | 1.10 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: 6RIT Human Carbonic Anhydrase II in complex with 2-Fluorobenzenesulfonamide | ||||||
Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [2] |
PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDFGKA134 VQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTKGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLL204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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HIS4
3.486
TRP5
2.788
GLY6
4.341
HIS10
3.710
ASN11
3.211
GLY12
4.581
HIS15
2.293
TRP16
2.553
LYS18
3.092
ASP19
2.751
PHE20
3.123
GLN92
3.598
HIS94
2.638
HIS96
3.337
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References | Top | ||||
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REF 1 | Thermodynamic optimisation in drug discovery: a case study using carbonic anhydrase inhibitors. ChemMedChem. 2009 Dec;4(12):1985-9. | ||||
REF 2 | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules. 2020 Mar 27;10(4):509. |
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