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-(3-Formylphenyl)-Benzenesulfonamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC(=C1)C2=CC=C(C=C2)S(=O)(=O)N)C=O | ||||
| InChI | 1S/C13H11NO3S/c14-18(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H,(H2,14,16,17) | ||||
| InChIKey | JBAOMUKVIWMCLG-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 122707121 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5SZ6 Carbonic anhydrase IX-mimic in complex with 4-(3-formylphenyl)-benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [1] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HSFQVTFDDS73 QDKAVLKGGP83 LDGTYRLLQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDVGKA134 VQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTEGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLA204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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|
|
LEU91
4.745
GLN92
3.512
HIS94
2.421
HIS96
2.912
GLU106
3.486
HIS119
2.850
VAL121
2.424
VAL131
3.162
GLY132
4.912
VAL135
2.694
LEU141
3.095
|
|||||
| PDB ID: 5SZ2 Carbonic anhydrase II in complex with 4-(3-formylphenyl)-benzenesulfonamide | ||||||
| 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 |
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|
|
HIS4
2.718
TRP5
2.822
HIS10
2.626
ASN11
3.664
GLY12
4.488
HIS15
2.965
TRP16
3.272
LYS18
4.167
ASP19
2.738
PHE20
3.658
ASN67
4.130
GLN92
2.775
HIS94
2.616
HIS96
2.853
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity. Chembiochem. 2017 Jan 17;18(2):213-222. | ||||
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