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 | 4-Ethoxybenzenesulfonamide | Ligand Info | |||
| Canonical SMILES | CCOC1=CC=C(C=C1)S(=O)(=O)N | ||||
| InChI | 1S/C8H11NO3S/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11) | ||||
| InChIKey | ILKGEOVHANZEFC-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3724005 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4RUZ Crystal structure of human Carbonic Anhydrase II in complex with 4-ethoxybenzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.63 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
2.568
TRP5
2.787
HIS10
2.836
ASN11
3.568
GLY12
4.532
HIS15
2.874
TRP16
3.332
LYS18
4.191
ASP19
2.472
PHE20
3.059
GLN92
3.585
HIS94
2.393
HIS96
2.926
GLU106
3.340
|
|||||
| PDB ID: 6I1U Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.08 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 |
|||||
|
|
HIS4
3.453
TRP5
2.595
GLY6
4.477
HIS10
3.994
ASN11
3.401
GLY12
4.418
HIS15
2.918
TRP16
2.482
HIS17
4.995
LYS18
3.250
ASP19
2.805
PHE20
3.122
GLN92
3.684
HIS94
2.670
HIS96
3.345
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects. Bioorg Med Chem. 2015 Apr 15;23(8):1828-40. | ||||
| REF 2 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. ACS Chem Biol. 2020 Mar 20;15(3):675-685. | ||||
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