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-Methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide | Ligand Info | |||
| Canonical SMILES | CC1=CC=C(C=C1)NC(=O)NCCS(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)N | ||||
| InChI | 1S/C16H20N4O5S2/c1-12-2-4-13(5-3-12)19-16(21)18-10-11-26(22,23)20-14-6-8-15(9-7-14)27(17,24)25/h2-9,20H,10-11H2,1H3,(H2,17,24,25)(H2,18,19,21) | ||||
| InChIKey | YDAOBULQBPBUCA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 155289401 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7K6U Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.60 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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|
|
TRP5
3.692
TYR7
3.330
ASN62
4.068
HIS64
3.586
SER65
3.488
GLN67
3.157
LEU91
3.812
GLN92
2.718
HIS94
3.272
PHE95
4.342
HIS96
3.256
GLU106
4.116
|
|||||
| PDB ID: 7K6J Carbonic Anhydrase II complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.75 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 |
|||||
|
|
LEU57
4.139
ASN67
3.995
GLU69
3.601
PHE70
2.874
ASP71
4.527
ASP72
4.789
ILE91
2.865
GLN92
2.940
HIS94
3.312
HIS96
3.371
GLU106
4.284
HIS119
3.433
|
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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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