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 | [1-(1,1-Dioxido-3-Oxo-2,3-Dihydro-1,2-Benzothiazol-6-Yl)-1h-1,2,3-Triazol-4-Yl]methyl Alpha-L-Idopyranoside | Ligand Info | |||
| Canonical SMILES | C1=CC2=C(C=C1N3C=C(N=N3)COC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O | ||||
| InChI | 1S/C16H18N4O9S/c21-5-10-12(22)13(23)14(24)16(29-10)28-6-7-4-20(19-17-7)8-1-2-9-11(3-8)30(26,27)18-15(9)25/h1-4,10,12-14,16,21-24H,5-6H2,(H,18,25)/t10-,12-,13+,14-,16-/m1/s1 | ||||
| InChIKey | CUFOYUJLNJPOJR-RSQMQNDGSA-N | ||||
| PubChem Compound ID | 90654830 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6GCY Joint neutron and x-ray crystal structure of human carbonic anhydrase IX mimic (saccharin-sugar conjugate complex) | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHSFQVTFDD72 SQDKAVLKGG82 PLDGTYRLLQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDVGK132 AVQQPDGLAV142 LGIFLKVGSA152 KPGLQKVVDV 162 LDSIKTEGKS172 ADFTNFDPRG182 LLPESLDYWT192 YPGSLTTPPL202 AECVTWIVLK 212 EPISVSSEQV222 LKFRKLNFNG232 EGEPEELMVD242 NWRPAQPLKN252 RQIKASFK |
|||||
|
|
||||||
| PDB ID: 4RIU A Carbonic Anhydrase IX Mimic in Complex with a Saccharin-Based Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [2] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHSFQVTFDD72 SQDKAVLKGG82 PLDGTYRLLQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDVGK133 AVQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTEGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTTPPL203 AECVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Using neutron crystallography to elucidate the basis of selective inhibition of carbonic anhydrase by saccharin and a derivative. J Struct Biol. 2019 Feb 1;205(2):147-154. | ||||
| REF 2 | Saccharin: a lead compound for structure-based drug design of carbonic anhydrase IX inhibitors. Bioorg Med Chem. 2015 Feb 15;23(4):849-54. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.