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-{[(2-{[(4-Fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1NC(=O)NCCS(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)N)F | ||||
| InChI | 1S/C15H17FN4O5S2/c16-11-1-3-12(4-2-11)19-15(21)18-9-10-26(22,23)20-13-5-7-14(8-6-13)27(17,24)25/h1-8,20H,9-10H2,(H2,17,24,25)(H2,18,19,21) | ||||
| InChIKey | RNTJUUSYPCOMRZ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 155289403 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7K6L Carbonic Anhydrase II complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.66 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 |
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HIS4
3.050
TRP5
3.455
GLY6
4.918
HIS10
3.334
ASN11
3.635
GLY12
4.684
HIS15
2.783
TRP16
3.276
HIS17
4.756
LYS18
3.823
ASP19
2.794
PHE20
3.777
LEU57
3.529
ASN62
4.488
ASN67
4.168
GLU69
3.587
PHE70
2.834
ASP71
3.709
ASP72
2.691
ILE91
3.441
|
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| PDB ID: 7K6Z Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.66 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 |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors. Eur J Med Chem. 2021 Feb 15;212:113035. | ||||
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