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 | 1-Hydroxy-2-Sulfanylpyridinium | Ligand Info | |||
| Canonical SMILES | C1=CC=[N+](C(=C1)S)O | ||||
| InChI | 1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H/p+1 | ||||
| InChIKey | YBBJKCMMCRQZMA-UHFFFAOYSA-O | ||||
| PubChem Compound ID | 506601 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TH4 Crystal Structure of 1-hydroxypyridine-2(1H)-thione bound to human carbonic anhydrase 2 L198G | ||||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | Yes | [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 PGSGTTPPLL204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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| PDB ID: 4JSS Human carbonic anhydrase II H94D bound to a bidentate inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 DFHWGSLDGQ103 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: 3M1K Carbonic Anhydrase in complex with fragment | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [3] |
| 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 QIKASF |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Effect of donor atom identity on metal-binding pharmacophore coordination. J Biol Inorg Chem. 2017 Jun;22(4):605-613. | ||||
| REF 2 | Metalloprotein-inhibitor binding: human carbonic anhydrase II as a model for probing metal-ligand interactions in a metalloprotein active site. Inorg Chem. 2013 Nov 4;52(21):12207-15. | ||||
| REF 3 | Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry. ChemMedChem. 2010 Sep 3;5(9):1609-15. | ||||
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