Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| 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 | ||||
|---|---|---|---|---|---|
| Ligand Name | 2,3,5,6-Tetrafluoro-4-(Propylsulfanyl)benzenesulfonamide | Ligand Info | |||
| Canonical SMILES | CCCSC1=C(C(=C(C(=C1F)F)S(=O)(=O)N)F)F | ||||
| InChI | 1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16) | ||||
| InChIKey | LKPIFWBRFVJTMY-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 71584199 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4WW6 Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [1] |
| 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 |
|||||
|
|
HIS4
2.735
TRP5
3.410
GLY6
4.868
HIS10
3.164
ASN11
3.425
GLY12
4.569
HIS15
2.908
TRP16
3.436
HIS17
4.958
LYS18
3.720
ASP19
2.702
PHE20
3.859
GLN92
3.807
HIS94
3.254
HIS96
3.331
|
|||||
| PDB ID: 6YHA Crystal structure of chimeric carbonic anhydrase XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.25 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 |
|||||
|
|
HIS4
2.491
TRP5
3.440
GLY6
4.859
HIS10
3.016
ASN11
3.190
GLY12
4.456
HIS15
2.807
TRP16
3.415
HIS17
4.887
LYS18
3.852
ASP19
2.653
PHE20
3.852
GLN92
3.273
HIS94
3.181
|
|||||
| PDB ID: 7NZS Crystal structure of chimeric carbonic anhydrase VA with 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNTG 63 YLFQVEFDDS73 QDKAVLKGGP83 LDGTYRLKQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDYGKA133 VQQPDGLAVL143 GIFLKVGSAK153 PGLQKVVDVL 163 DSIKTKGKSA173 DFTNFDPRGL183 LPESLDYWTY193 PGSLTTPPLT203 ECVTWIVLKE 213 PISVSSEQVL223 KFRKLNFNGE233 GEPEELMVDN243 WRPAQPLKNR253 QIKASFK |
|||||
|
|
HIS4
2.636
TRP5
3.373
GLY6
4.800
HIS10
3.121
ASN11
3.335
GLY12
4.630
HIS15
2.963
TRP16
3.563
HIS17
4.950
LYS18
3.929
ASP19
2.569
PHE20
3.888
LEU65
3.935
GLN67
4.568
GLN92
3.677
HIS94
3.343
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry. Biophys Chem. 2015 Oct;205:51-65. | ||||
| 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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