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-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide | Ligand Info | |||
| Canonical SMILES | CC(C)NCC(COC1=CC=C(C=C1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N)O | ||||
| InChI | 1S/C21H29N3O5S/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(H2,22,27,28)/t18-/m1/s1 | ||||
| InChIKey | GSFLHNJHWSDSTE-GOSISDBHSA-N | ||||
| PubChem Compound ID | 134693731 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5WLU Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [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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| PDB ID: 5WLV Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [2] |
| 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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ASN67
4.212
PHE70
4.472
ASP71
4.089
ASP72
2.569
SER73
4.441
ILE91
3.328
GLN92
3.009
HIS94
3.368
HIS96
3.337
GLU106
4.149
HIS119
3.464
VAL121
3.869
TRP123
4.281
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs | ||||
| REF 2 | Discovery of -Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy. J Med Chem. 2018 Jun 28;61(12):5380-5394. | ||||
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