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 | N-[(2e)-3,4-Dihydroquinazolin-2(1h)-Ylidene]sulfuric Diamide | Ligand Info | |||
| Canonical SMILES | C1C2=CC=CC=C2NC(=N1)NS(=O)(=O)N | ||||
| InChI | 1S/C8H10N4O2S/c9-15(13,14)12-8-10-5-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H2,9,13,14)(H2,10,11,12) | ||||
| InChIKey | NQQBFHZTZMKZCO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 71581428 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4FVO Carbonic Anhydrase II in complex with N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide | ||||||
| Method | X-ray diffraction | Resolution | 1.05 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
3.706
GLU69
3.941
PHE70
2.713
ASP71
2.733
ASP72
2.942
SER73
2.997
ILE91
3.385
GLN92
3.800
HIS94
3.161
HIS96
3.254
GLU106
4.155
|
|||||
| PDB ID: 6SDI Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 0.01 mM | ||||||
| Method | X-ray diffraction | Resolution | 1.03 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 |
|||||
|
|
||||||
| PDB ID: 6SDH Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 5 mM | ||||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | No | [3] |
| 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 |
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders | ||||
| REF 2 | Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 0.01 mM | ||||
| REF 3 | Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 5 mM | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.