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 | Butazolamide | Ligand Info | |||
| Canonical SMILES | CCCC(=O)NC1=NN=C(S1)S(=O)(=O)N | ||||
| InChI | 1S/C6H10N4O3S2/c1-2-3-4(11)8-5-9-10-6(14-5)15(7,12)13/h2-3H2,1H3,(H2,7,12,13)(H,8,9,11) | ||||
| InChIKey | HZIYHIRJHYIRQO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 519309 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7JNV Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butyramide | ||||||
| Method | X-ray diffraction | Resolution | 1.49 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
3.700
TRP5
3.177
GLY6
4.724
HIS10
3.406
ASN11
3.066
GLY12
4.351
HIS15
2.932
TRP16
2.988
HIS17
4.940
LYS18
3.901
ASP19
2.880
PHE20
4.214
ILE91
3.920
|
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| PDB ID: 7JO1 Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butyramide | ||||||
| Method | X-ray diffraction | Resolution | 1.50 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 |
|||||
|
|
ASP19
4.527
PHE20
3.345
PRO21
3.298
ILE22
3.087
LEU91
3.846
GLN92
2.917
HIS94
3.293
HIS96
3.231
GLU106
3.934
HIS119
3.365
VAL121
3.532
VAL131
3.738
VAL135
2.638
GLN136
3.245
GLN137
3.460
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J Med Chem. 2020 Nov 12;63(21):13064-13075. | ||||
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