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-Propylbenzenesulfonamide | Ligand Info | |||
| Canonical SMILES | CCCC1=CC=C(C=C1)S(=O)(=O)N | ||||
| InChI | 1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12) | ||||
| InChIKey | CICCMHNIYTXWRF-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2265561 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4YXU Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4). | ||||||
| Method | X-ray diffraction | Resolution | 1.08 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 |
|||||
|
|
HIS4
3.808
TRP5
3.536
HIS10
3.570
ASN11
3.646
GLY12
4.546
HIS15
2.962
TRP16
3.287
HIS17
4.963
LYS18
4.164
ASP19
2.698
PHE20
3.626
GLN92
3.874
HIS94
3.272
|
|||||
| PDB ID: 6HR3 Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.02 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 |
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies. J Med Chem. 2016 May 12;59(9):4245-56. | ||||
| 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. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.