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-(2-Hydroxy-ethyl)-benzenesulfonamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1CCO)S(=O)(=O)N | ||||
| InChI | 1S/C8H11NO3S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2,(H2,9,11,12) | ||||
| InChIKey | RYKHXKKLCRPAJP-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 10375558 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4YYT Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (5). | ||||||
| Method | X-ray diffraction | Resolution | 1.07 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
3.753
TRP5
3.499
HIS10
3.449
ASN11
3.718
GLY12
4.643
HIS15
2.963
TRP16
3.227
HIS17
4.904
LYS18
4.197
ASP19
2.747
PHE20
3.583
ARG58
4.748
LEU60
3.970
ASN67
3.123
GLU69
2.658
PHE70
4.181
ASP72
4.100
ILE91
3.458
GLN92
3.210
|
|||||
| PDB ID: 6RG5 Human Carbonic Anhydrase II in complex with 4-(2-hydroxyethyl)benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.09 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
3.768
TRP5
2.748
GLY6
4.437
HIS10
3.453
ASN11
3.044
GLY12
4.658
HIS15
2.948
TRP16
2.377
HIS17
4.938
LYS18
3.386
ASP19
2.742
PHE20
2.728
ARG58
4.083
LEU60
3.314
ASN67
2.395
GLU69
2.611
PHE70
4.146
ASP72
2.626
ILE91
2.922
GLN92
2.727
HIS94
2.645
|
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| 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 | Human Carbonic Anhydrase II in complex with 4-(2-hydroxyethyl)benzenesulfonamide | ||||
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