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 | Cholic acid | Ligand Info | |||
| Canonical SMILES | CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C | ||||
| InChI | 1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 | ||||
| InChIKey | BHQCQFFYRZLCQQ-OELDTZBJSA-N | ||||
| PubChem Compound ID | 221493 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4N16 Structure of cholate bound to human carbonic anhydrase II | ||||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [1] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDFGK133 AVQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTKGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTTPPL203 LECVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
|||||
|
|
ARG58
4.663
LEU60
3.822
ASN62
4.114
ASN67
4.671
GLU69
4.487
ILE91
3.074
GLN92
2.525
HIS94
2.968
HIS96
2.468
GLU106
4.787
HIS119
3.274
|
|||||
| PDB ID: 4PXX Crystal structure of a highly thermal stabilized variant of Human Carbonic Anhydrase II | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [2] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 CKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSHDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDFGK133 AVQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTKGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTTPPC203 LESVTWIVLK 213 EPISVSSEQV223 SKFRKLNFNG233 EGEPEEPMVD243 NWRPAQPLKN253 RQIKASFK |
|||||
|
|
TYR7
4.998
ARG58
4.131
LEU60
4.752
ASN62
4.047
ASN67
3.574
GLU69
3.917
ILE91
2.898
GLN92
2.673
HIS94
3.061
HIS96
2.509
GLU106
4.785
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural elucidation of the hormonal inhibition mechanism of the bile acid cholate on human carbonic anhydrase II. Acta Crystallogr D Biol Crystallogr. 2014 Jun;70(Pt 6):1758-63. | ||||
| REF 2 | Crystal structure of a highly thermal stabilized variant of Human Carbonic Anhydrase II | ||||
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