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 | (~{e})-3-(4-Methoxyphenyl)but-2-Enoic Acid | Ligand Info | |||
| Canonical SMILES | CC(=CC(=O)O)C1=CC=C(C=C1)OC | ||||
| InChI | 1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+ | ||||
| InChIKey | FUINODAYLGQWJL-BQYQJAHWSA-N | ||||
| PubChem Compound ID | 5375261 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5EH8 human carbonic anhydrase II in complex with ligand | ||||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [1] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDFGK132 AVQQPDGLAV142 LGIFLKVGSA152 KPGLQKVVDV 162 LDSIKTKGKS172 ADFTNFDPRG182 LLPESLDYWT192 YPGSLTTPPL202 LECVTWIVLK 212 EPISVSSEQV222 LKFRKLNFNG232 EGEPEELMVD242 NWRPAQPLKN252 RQIKASFK |
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| PDB ID: 5FNM Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | ||||||
| Method | X-ray diffraction | Resolution | 1.59 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 |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J Med Chem. 2016 Mar 10;59(5):2192-204. | ||||
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