Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | 2,3,6-Trifluoro-5-{[(1r,2s)-2-Hydroxy-1,2-Diphenylethyl]amino}-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||
Canonical SMILES | C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)NC3=C(C(=C(C(=C3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | ||||
InChI | 1S/C22H21F3N2O6S2/c23-15-16(24)22(34(30,31)12-11-28)19(17(25)21(15)35(26,32)33)27-18(13-7-3-1-4-8-13)20(29)14-9-5-2-6-10-14/h1-10,18,20,27-29H,11-12H2,(H2,26,32,33)/t18-,20+/m1/s1 | ||||
InChIKey | ZOZJONWJZVJBCD-QUCCMNQESA-N | ||||
PubChem Compound ID | 91667929 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 4QIY Crystal structure of human carbonic anhydrase isozyme II with inhibitor | ||||||
Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
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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|
TRP5
4.068
TYR7
4.888
ASN62
3.095
HIS64
4.150
ALA65
4.314
PHE66
4.811
ASN67
2.154
ILE91
3.742
GLN92
3.388
HIS94
3.178
HIS96
2.919
GLU106
3.969
HIS119
3.301
|
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PDB ID: 6YH9 Crystal structure of chimeric carbonic anhydrase XII with 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [2] |
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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|
TRP5
3.884
TYR7
4.974
ASN62
2.888
HIS64
4.233
SER65
4.232
LYS67
4.079
THR91
3.603
GLN92
3.587
HIS94
3.068
HIS96
2.891
GLU106
3.601
HIS119
3.175
VAL121
3.712
|
References | Top | ||||
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REF 1 | Functionalization of fluorinated benzenesulfonamides and their inhibitory properties toward carbonic anhydrases. ChemMedChem. 2015 Apr;10(4):662-87. | ||||
REF 2 | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. ChemistryOpen. 2021 May;10(5):567-580. |
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