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 | Furosemide | Ligand Info | |||
| Canonical SMILES | C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl | ||||
| InChI | 1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) | ||||
| InChIKey | ZZUFCTLCJUWOSV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3440 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1Z9Y carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor | ||||||
| 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 QIKASF |
|||||
|
|
ASN62
4.760
HIS64
2.661
ASN67
4.967
GLN92
3.903
HIS94
3.231
HIS96
3.488
GLU106
4.216
HIS119
3.269
VAL121
3.845
PHE131
3.203
VAL135
3.996
|
|||||
| PDB ID: 6SG0 Atomic resolution structure of Human Carbonic Anhydrase II in complex with furosemide | ||||||
| Method | X-ray diffraction | Resolution | 1.13 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 |
|||||
|
|
TRP5
4.871
ASN62
4.137
HIS64
1.940
ALA65
4.897
ASN67
4.323
GLN92
3.617
HIS94
2.698
HIS96
3.306
GLU106
4.116
HIS119
3.003
VAL121
3.244
PHE131
2.342
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor | ||||
| REF 2 | Atomic resolution structure of Human Carbonic Anhydrase II in complex with furosemide | ||||
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