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-[(1s)-2,3-Dihydro-1h-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfanyl]benzenesulfonamide | Ligand Info | |||
Canonical SMILES | C1CC2=CC=CC=C2C1NC3=C(C(=C(C(=C3S(=O)(=O)N)F)F)SCCO)F | ||||
InChI | 1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1 | ||||
InChIKey | HYCVHVOZJGSFTR-NSHDSACASA-N | ||||
PubChem Compound ID | 73776356 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 5DOH Crystal structure of human carbonic anhydrase isozyme II with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | ||||||
Method | X-ray diffraction | Resolution | 1.05 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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|
TRP5
3.883
TYR7
3.137
ASN62
3.971
HIS64
2.918
ALA65
3.216
ASN67
4.292
ILE91
4.177
GLN92
3.281
HIS94
2.441
PHE95
4.049
HIS96
2.623
GLU106
4.319
|
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PDB ID: 6RMX Human Carbonic anhydrase II mutant T199V bound by 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | ||||||
Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [2] |
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 PGSLTVPPLL204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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|
TRP5
4.000
TYR7
3.888
ASN62
3.269
HIS64
3.780
ALA65
4.337
ASN67
3.730
GLN92
3.005
HIS94
3.330
HIS96
2.852
GLU106
3.843
HIS119
3.142
VAL121
3.734
|
References | Top | ||||
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REF 1 | 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 2 | Human Carbonic anhydrase II mutant T199V bound by 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide |
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