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-methyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-1,1,3-trione | Ligand Info | |||
| Canonical SMILES | CN1C2=CC=CC=C2S(=O)(=O)NC1=O | ||||
| InChI | 1S/C8H8N2O3S/c1-10-6-4-2-3-5-7(6)14(12,13)9-8(10)11/h2-5H,1H3,(H,9,11) | ||||
| InChIKey | RQCMUVKZNMGOOY-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 11615432 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6U4Q Carbonic anhydrase 2 in complex with SB4197 | ||||||
| Method | X-ray diffraction | Resolution | 1.31 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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| PDB ID: 6UH0 Human Carbonic Anhydrase 2 in complex with SB4-202 | ||||||
| Method | X-ray diffraction | Resolution | 1.31 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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TRP5
4.539
TYR7
4.967
ASN62
4.306
ASN67
4.202
GLN92
3.689
HIS94
3.125
HIS96
2.405
GLU106
4.572
HIS119
2.894
VAL121
2.659
PHE131
2.117
|
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| PDB ID: 6U4T Carbonic anhydrase 9 in complex with SB4197 | ||||||
| Method | X-ray diffraction | Resolution | 1.36 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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TYR7
4.722
ASN62
3.685
GLN67
2.494
LEU91
2.495
GLN92
2.228
HIS94
2.896
HIS96
2.271
GLU106
4.552
HIS119
2.913
VAL121
2.977
VAL131
2.633
GLY132
3.862
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A Sweet Combination: Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J Med Chem. 2020 Jan 9;63(1):321-333. | ||||
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