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-(Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||
| Canonical SMILES | C1CCCC(CCC1)NC2=C(C(=C(C(=C2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | ||||
| InChI | 1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26) | ||||
| InChIKey | HFJJAVOBUVMVFQ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 73774785 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4Q07 Crystal structure of chimeric carbonic anhydrase IX with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [1] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HSFQVEFDDS73 QDKAVLKGGP83 LDGTYRLLQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDVGKA133 LQQPDGLAVL143 GIFLKVGSAK153 PGLQKVVDVL 163 DSIKTKGKSA173 DFTNFDPRGL183 LPESLDYWTY193 PGSLTTPPLA203 ECVTWIVLKE 213 PISVSSEQVL223 KFRKLNFNGE233 GEPEELMVDN243 WRPAQPLKNR253 QIKASFK |
|||||
|
|
TRP5
3.535
TYR7
4.857
ASN62
2.906
HIS64
3.631
SER65
4.500
GLN67
3.311
LEU91
3.748
GLN92
2.940
HIS94
3.151
HIS96
3.025
GLU106
3.824
HIS119
3.111
|
|||||
| PDB ID: 4Q09 Crystal structure of chimeric carbonic anhydrase XII with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HSFKVEFDDS73 QDKAVLKGGP83 LDGTYRLTQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDAGKA133 SQQPDGLAVL143 GIFLKVGSAK153 PGLQKVVDVL 163 DSIKTKGKSA173 DFTNFDPRGL183 LPESLDYWTY193 PGSLTTPPLN203 ECVTWIVLKE 213 PISVSSEQVL223 KFRKLNFNGE233 GEPEELMVDN243 WRPAQPLKNR253 QIKASFK |
|||||
|
|
TRP5
4.985
ASN62
3.005
LYS67
3.140
THR91
4.317
GLN92
3.519
HIS94
3.245
HIS96
3.379
GLU106
3.983
HIS119
3.213
VAL121
3.643
ALA130
3.529
|
|||||
| PDB ID: 6QL3 Crystal structure of chimeric carbonic anhydrase VI with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [2] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HTFQVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDYGKA134 QQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTKGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLT204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
|||||
|
|
TRP5
4.222
TYR7
4.989
ASN62
2.968
HIS64
4.516
THR65
3.506
GLN67
3.260
ILE91
4.359
GLN92
3.055
HIS94
3.195
HIS96
3.120
GLU106
3.724
HIS119
3.103
|
|||||
| PDB ID: 7NZT Crystal structure of chimeric carbonic anhydrase VA with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [3] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V14 or .V142 or .V143 or :3V14;style chemicals stick;color identity;select .A:5 or .A:62 or .A:65 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:130 or .A:134 or .A:140 or .A:142 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP5
4.646
THR62
4.389
LEU65
3.526
GLN67
3.607
LYS91
4.176
GLN92
3.599
HIS94
3.185
HIS96
3.240
GLU106
3.819
HIS119
3.211
VAL121
3.731
|
|||||
| PDB ID: 6RMY Human Carbonic anhydrase II mutant T199V bound by 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [4] |
| 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 YPGSLTVPPL203 LECVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V14 or .V142 or .V143 or :3V14;style chemicals stick;color identity;select .A:5 or .A:7 or .A:62 or .A:64 or .A:65 or .A:67 or .A:92 or .A:94 or .A:95 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:202 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
3.585
TYR7
3.811
ASN62
3.869
HIS64
3.346
ALA65
3.655
ASN67
3.418
GLN92
3.577
HIS94
3.290
PHE95
4.800
HIS96
3.299
GLU106
3.858
HIS119
3.211
|
|||||
| PDB ID: 4PYY Crystal structure of human carbonic anhydrase isozyme II with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.75 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V14 or .V142 or .V143 or :3V14;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:135 or .A:141 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:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP5
4.919
ASN62
4.013
HIS64
4.995
ASN67
4.882
ILE91
3.567
GLN92
3.769
HIS94
3.026
HIS96
3.175
GLU106
4.147
HIS119
3.514
VAL121
3.318
PHE131
3.474
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J Med Chem. 2014 Nov 26;57(22):9435-46. | ||||
| REF 2 | Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors. Sci Rep. 2019 Sep 3;9(1):12710. | ||||
| REF 3 | Crystal structure of chimeric carbonic anhydrase VA | ||||
| REF 4 | Human Carbonic anhydrase II mutant T199V bound by 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | ||||
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