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-{[(4-Hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1NC(=O)NCCCCO)S(=O)(=O)N | ||||
| InChI | 1S/C11H17N3O4S/c12-19(17,18)10-5-3-9(4-6-10)14-11(16)13-7-1-2-8-15/h3-6,15H,1-2,7-8H2,(H2,12,17,18)(H2,13,14,16) | ||||
| InChIKey | ZYHIIICNASUCRW-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 146027009 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6OUF Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB11-707A | ||||||
| Method | X-ray diffraction | Resolution | 1.36 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 |
|||||
|
|
HIS4
3.920
TRP5
3.442
GLY6
4.987
HIS10
3.764
ASN11
3.519
GLY12
4.346
HIS15
2.865
TRP16
3.163
HIS17
4.904
LYS18
3.977
ASP19
2.751
PHE20
3.563
LEU91
4.690
GLN92
4.054
HIS94
3.198
|
|||||
| PDB ID: 6OUE Carbonic Anhydrase II complexed with benzene sulfonamide MB11-707A | ||||||
| Method | X-ray diffraction | Resolution | 1.42 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 |
|||||
|
|
HIS4
3.748
TRP5
3.321
GLY6
4.925
HIS10
3.676
ASN11
3.422
GLY12
4.313
HIS15
2.780
TRP16
3.303
HIS17
4.862
LYS18
3.926
ASP19
2.753
PHE20
3.861
GLN92
3.574
HIS94
3.222
HIS96
3.282
GLU106
4.183
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB9-561B | ||||
| REF 2 | Carbonic Anhydrase II complexed with ureido benzene sulfonamide MB11-707A | ||||
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