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 | 4-Methylpyrimidine-2-sulfonamide | Ligand Info | |||
| Canonical SMILES | CC1=NC(=NC=C1)S(=O)(=O)N | ||||
| InChI | 1S/C5H7N3O2S/c1-4-2-3-7-5(8-4)11(6,9)10/h2-3H,1H3,(H2,6,9,10) | ||||
| InChIKey | WXLNVTKRXIXEJI-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 22114194 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5EH5 human carbonic anhydrase II in complex with ligand | ||||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | No | [1] |
| PDB Sequence |
WGYGKHNGPE
14 HWHKDFPIAK24 GERQSPVDID34 THTAKYDPSL44 KPLSVSYDQA54 TSLRILNNGH 64 AFNVEFDDSQ74 DKAVLKGGPL84 DGTYRLIQFH94 FHWGSLDGQG104 SEHTVDKKKY 114 AAELHLVHWN124 TKYGDFGKAV134 QQPDGLAVLG144 IFLKVGSAKP154 GLQKVVDVLD 164 SIKTKGKSAD174 FTNFDPRGLL184 PESLDYWTYP194 GSLTTPPLLE204 CVTWIVLKEP 214 ISVSSEQVLK224 FRKLNFNGEG234 EPEELMVDNW244 RPAQPLKNRQ254 IKASFK |
|||||
|
|
||||||
| PDB ID: 5FLR Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | ||||||
| Method | X-ray diffraction | Resolution | 1.68 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 |
|||||
|
|
||||||
| 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. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.