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-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)thiourea | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N)F | ||||
| InChI | 1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20) | ||||
| InChIKey | VUDOFEJVAFMLEC-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 730546 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5WEX Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.26 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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| PDB ID: 5ULN Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG132 KAVQQPDGLA142 VLGIFLKVGS152 AKPGLQKVVD 162 VLDSIKTKGK172 SADFTNFDPR182 GLLPESLDYW192 TYPGSLTTPP202 LLECVTWIVL 212 KEPISVSSEQ222 VLKFRKLNFN232 GEGEPEELMV242 DNWRPAQPLK252 NRQIKASFK |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors. ACS Med Chem Lett. 2017 Aug 10;8(9):963-968. | ||||
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