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 | 3-(4'-Hydroxyphenyl)diazenylbenzenesulfonamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)S(=O)(=O)N | ||||
| InChI | 1S/C12H12N4O2S/c13-9-1-3-10(4-2-9)15-16-11-5-7-12(8-6-11)19(14,17)18/h1-8H,13H2,(H2,14,17,18) | ||||
| InChIKey | JSHXITVMUADQEA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 405487 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5BYI Human carbonic anhydrase II with an azobenzene inhibitor (1d) | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [1] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDFGKA133 VQQPDGLAVL143 GIFLKVGSAK153 PGLQKVVDVL 163 DSIKTKGKSA173 DFTNFDPRGL183 LPESLDYWTY193 PGSLTTPPLL203 ECVTWIVLKE 213 PISVSSEQVL223 KFRKLNFNGE233 GEPEELMVDN243 WRPAQPLKNR253 QIKASFK |
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| PDB ID: 5T72 Human carboanhydrase F131C_C206S double mutant in complex with 2 | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDCGKA133 VQQPDGLAVL143 GIFLKVGSAK153 PGLQKVVDVL 163 DSIKTKGKSA173 DFTNFDPRGL183 LPESLDYWTY193 PGSLTTPPLL203 ESVTWIVLKE 213 PISVSSEQVL223 KFRKLNFNGE233 GEPEELMVDN243 WRPAQPLKNR253 QIKASFK |
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| PDB ID: 5T75 Human carbonic anhydrase II G132C_C206S double mutant in complex with SA-2 | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDFCKA133 VQQPDGLAVL143 GIFLKVGSAK153 PGLQKVVDVL 163 DSIKTKGKSA173 DFTNFDPRGL183 LPESLDYWTY193 PGSLTTPPLL203 ESVTWIVLKE 213 PISVSSEQVL223 KFRKLNFNGE233 GEPEELMVDN243 WRPAQPLKNR253 QIKASFK |
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HIS4
3.762
TRP5
3.646
HIS10
3.116
ASN11
3.690
GLY12
4.499
HIS15
2.950
TRP16
3.294
LYS18
4.124
ASP19
2.787
PHE20
3.769
GLN92
4.067
HIS94
3.281
HIS96
3.452
GLU106
4.224
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Azobenzene-based inhibitors of human carbonic anhydrase II. Beilstein J Org Chem. 2015 Jul 7;11:1129-35. | ||||
| REF 2 | A Predictive Approach for the Optical Control of Carbonic Anhydrase II Activity. ACS Chem Biol. 2018 Mar 16;13(3):793-800. | ||||
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