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 | 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione | Ligand Info | |||
| Canonical SMILES | C1=CC2=C(C(=C1)Cl)NC(=O)NS2(=O)=O | ||||
| InChI | 1S/C7H5ClN2O3S/c8-4-2-1-3-5-6(4)9-7(11)10-14(5,12)13/h1-3H,(H2,9,10,11) | ||||
| InChIKey | LHWAXFMPTHUVQY-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 10220266 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6UGQ Human Carbonic Anhydrase IX-mimic complexed with SB4-206 | ||||||
| Method | X-ray diffraction | Resolution | 1.30 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 |
|||||
|
|
TYR7
4.666
ASN62
3.890
GLN67
1.826
LEU91
2.271
GLN92
2.167
HIS94
2.816
HIS96
2.457
GLU106
4.459
HIS119
2.821
VAL121
2.527
VAL131
2.443
GLY132
3.769
|
|||||
| PDB ID: 6UGP Human Carbonic Anhydrase 2 complexed with SB4-206 | ||||||
| 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 |
|||||
|
|
TYR7
4.677
GLN92
4.123
HIS94
2.964
HIS96
2.378
GLY102
3.880
GLN103
4.824
GLU106
4.480
ASP110
3.721
LYS111
2.653
LYS112
2.082
LYS113
2.039
HIS119
2.868
VAL121
2.629
|
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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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