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-Hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC(=C1)S(=O)(=O)N)NC(=O)NCCCCO | ||||
| InChI | 1S/C11H17N3O4S/c12-19(17,18)10-5-3-4-9(8-10)14-11(16)13-6-1-2-7-15/h3-5,8,15H,1-2,6-7H2,(H2,12,17,18)(H2,13,14,16) | ||||
| InChIKey | VHNLDERZDZTERH-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 146027010 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6OUH Carbonic Anhydrase II mimic complexed with benzene sulfonamide MB11-710A | ||||||
| Method | X-ray diffraction | Resolution | 1.45 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 |
|||||
|
|
HIS4
3.385
TRP5
3.256
GLY6
4.786
HIS10
3.633
ASN11
3.267
GLY12
4.213
HIS15
2.776
TRP16
3.017
HIS17
4.835
LYS18
3.887
ASP19
2.776
PHE20
3.825
ASN62
3.833
HIS64
2.669
GLN92
4.007
|
|||||
| PDB ID: 6OUI Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB11-710A | ||||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | Yes | [2] |
| 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 |
|||||
|
|
HIS4
3.393
TRP5
3.420
GLY6
4.962
HIS10
3.182
ASN11
3.327
GLY12
4.351
HIS15
2.890
TRP16
3.247
HIS17
4.947
LYS18
4.108
ASP19
2.803
PHE20
3.960
ASN62
3.879
HIS64
3.003
GLN92
3.836
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Carbonic Anhydrase II mimic complexed with benzene sulfonamide MB11-710A | ||||
| REF 2 | Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB11-710A | ||||
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