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 | 3-(Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)CNC2=C(C(=C(C(=C2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | ||||
| InChI | 1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25) | ||||
| InChIKey | OLTMJLATLWYQJF-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 73774784 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5OGO Crystal structure of chimeric carbonic anhydrase I with 3-(Benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 0.99 Å | Mutation | Yes | [1] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNV 62 GHAFHVEFDD72 SQDKAVLKGG82 PLDGTYRLFQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLAH122 WNTKYGDLGK133 AAQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTKGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTHPPL203 YECVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
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|
|
VAL62
4.790
HIS64
3.223
HIS67
2.718
GLU69
2.763
PHE91
3.519
GLN92
2.811
HIS94
3.103
HIS96
3.317
GLU106
4.034
HIS119
3.328
ALA121
4.007
ASP130
3.187
LEU131
3.256
GLY132
3.114
|
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| PDB ID: 7NZU Crystal structure of chimeric carbonic anhydrase VA with 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | Yes | [2] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNTG 63 YLFQVEFDDS73 QDKAVLKGGP83 LDGTYRLKQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDYGKA133 VQQPDGLAVL143 GIFLKVGSAK153 PGLQKVVDVL 163 DSIKTKGKSA173 DFTNFDPRGL183 LPESLDYWTY193 PGSLTTPPLT203 ECVTWIVLKE 213 PISVSSEQVL223 KFRKLNFNGE233 GEPEELMVDN243 WRPAQPLKNR253 QIKASFK |
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|
|
TRP5
4.924
THR62
4.551
LEU65
3.455
GLN67
3.613
LYS91
3.328
GLN92
3.152
HIS94
3.240
HIS96
3.191
GLU106
3.914
HIS119
3.258
VAL121
3.859
|
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| PDB ID: 6YHC Crystal structure of chimeric carbonic anhydrase XII with 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | Yes | [3] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HSFKVEFDDS73 QDKAVLKGGP83 LDGTYRLTQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDAGKA134 SQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTKGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLN204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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|
|
ASN62
3.246
LYS67
3.289
THR91
4.561
GLN92
3.653
HIS94
3.215
HIS96
3.368
GLU106
3.815
HIS119
3.211
VAL121
3.667
ALA131
3.710
GLY132
4.187
SER135
3.724
LEU141
4.160
VAL143
3.792
PRO155
3.558
GLY156
2.903
|
|||||
| PDB ID: 5EHE Crystal structure of human carbonic anhydrase isozyme II with 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [4] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDFGKA134 VQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTKGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLL204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WWO or .WWO2 or .WWO3 or :3WWO;style chemicals stick;color identity;select .A:67 or .A:91 or .A:92 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:131 or .A:135 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 4QTL Crystal structure of human carbonic anhydrase isozyme II with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [5] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDFGKA134 VQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTKGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLL204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WWO or .WWO2 or .WWO3 or :3WWO;style chemicals stick;color identity;select .A:5 or .A:62 or .A:64 or .A:67 or .A:91 or .A:92 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:131 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP5
4.245
ASN62
2.816
HIS64
4.417
ASN67
3.518
ILE91
3.902
GLN92
2.691
HIS94
3.238
HIS96
3.255
GLU106
4.028
HIS119
3.243
VAL121
3.063
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of chimeric carbonic anhydrase I with 3-(Benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||
| REF 2 | Crystal structure of chimeric carbonic anhydrase VA | ||||
| REF 3 | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. ChemistryOpen. 2021 May;10(5):567-580. | ||||
| REF 4 | Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. ChemMedChem. 2017 Jan 20;12(2):161-176. | ||||
| REF 5 | Functionalization of fluorinated benzenesulfonamides and their inhibitory properties toward carbonic anhydrases. ChemMedChem. 2015 Apr;10(4):662-87. | ||||
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