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-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1CCNC(=O)CN2C=NC3=C(N=CN=C32)N)S(=O)(=O)N | ||||
| InChI | 1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25) | ||||
| InChIKey | PUMWMJFQZZVYPO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 134812637 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6B5A Carbonic anhydrase IX-mimic in complex with nitrogenous base-bearing benezenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [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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|
|
GLN67
3.691
THR69
3.344
ASP72
4.749
LEU91
2.724
GLN92
3.162
HIS94
2.750
HIS96
2.663
GLU106
3.985
HIS119
3.035
VAL121
2.494
VAL131
2.571
GLY132
4.320
|
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| PDB ID: 6B59 Carbonic anhydrase II in complex with nitrogenous base-bearing benezenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.64 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 |
|||||
|
|
GLN92
3.259
HIS94
2.738
HIS96
2.603
GLU106
3.838
HIS119
3.012
VAL121
2.526
PHE131
2.507
GLY132
2.954
VAL135
3.166
GLN136
3.107
LEU141
4.111
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of New Sulfonamide Carbonic Anhydrase IX Inhibitors Incorporating Nitrogenous Bases. ACS Med Chem Lett. 2017 Nov 21;8(12):1314-1319. | ||||
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