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 | Psammaplin C | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1CC(=NO)C(=O)NCCS(=O)(=O)N)Br)O | ||||
| InChI | 1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+ | ||||
| InChIKey | LZIKVOPNIDEBQJ-OQLLNIDSSA-N | ||||
| PubChem Compound ID | 21726402 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5G03 An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [1] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HSFQVTFDDS73 QDKAVLKGGP83 LDGTYRLLQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDVDKA134 LQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTEGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLA204 EGVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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|
|
TRP5
4.709
ASN62
4.994
HIS64
4.895
GLN67
4.792
LEU91
4.970
GLN92
3.072
HIS94
3.169
HIS96
3.321
GLU106
4.060
HIS119
3.383
VAL121
3.660
|
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| PDB ID: 5G01 An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHSFKVNFDD72 SQDKAVLKGG82 PLDGTYRLTQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDASK133 ASQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTKGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTTPPL203 NETVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
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|
|
TYR7
4.946
ASN62
3.133
HIS64
4.105
SER65
3.395
LYS67
3.071
ASN69
3.523
PHE70
4.000
ASP72
4.599
THR91
2.929
GLN92
2.693
HIS94
3.153
HIS96
3.400
GLU106
4.106
HIS119
3.283
|
|||||
| PDB ID: 5A6H Synthesis, carbonic anhydrase inhibition and protein X-ray structure of the unusual natural product primary sulfonamide Psammaplin C | ||||||
| Method | X-ray diffraction | Resolution | 1.57 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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|
|
HIS3
3.442
HIS4
3.027
TRP5
3.060
GLY6
4.925
HIS10
3.871
ASN11
3.549
GLY12
4.667
HIS15
2.874
TRP16
3.242
HIS17
4.992
LYS18
4.121
ASP19
2.651
PHE20
2.601
GLN92
3.617
HIS94
3.137
HIS96
3.294
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition, and Protein X-ray Structures of Psammaplin C. J Med Chem. 2016 Jun 9;59(11):5462-70. | ||||
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