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 | 2-(Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfanyl]benzenesulfonamide | Ligand Info | |||
| Canonical SMILES | C1CCCC(CCC1)NC2=C(C(=C(C(=C2S(=O)(=O)N)F)F)SCCO)F | ||||
| InChI | 1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24) | ||||
| InChIKey | ZUTOCUUMVDYVHW-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 73776203 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4Q08 Crystal structure of chimeric carbonic anhydrase XII with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.07 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 |
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|
|
TRP5
4.627
TYR7
3.384
ASN62
3.539
HIS64
3.367
SER65
3.525
LYS67
4.572
GLN92
3.882
HIS94
3.159
HIS96
3.320
GLU106
4.095
HIS119
3.357
|
|||||
| PDB ID: 4Q06 Crystal structure of chimeric carbonic anhydrase IX with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [1] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHSFQVEFDD72 SQDKAVLKGG82 PLDGTYRLLQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDVGK132 ALQQPDGLAV142 LGIFLKVGSA152 KPGLQKVVDV 162 LDSIKTKGKS172 ADFTNFDPRG182 LLPESLDYWT192 YPGSLTTPPL202 AECVTWIVLK 212 EPISVSSEQV222 LKFRKLNFNG232 EGEPEELMVD242 NWRPAQPLKN252 RQIKASFK |
|||||
|
|
TRP5
4.140
TYR7
3.607
ASN62
3.200
HIS64
3.588
SER65
4.222
GLN67
3.840
LEU91
4.324
GLN92
3.076
HIS94
3.132
HIS96
3.056
GLU106
4.098
HIS119
3.252
|
|||||
| PDB ID: 7NZR Crystal structure of chimeric carbonic anhydrase VA with 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | Yes | [2] |
| PDB Sequence |
WGHNGPEHWH
17 KDFPIAKGER27 QSPVDIDTHT37 AKYDPSLKPL47 SVSYDQATSL57 RILNTGYLFQ 67 VEFDDSQDKA77 VLKGGPLDGT87 YRLKQFHFHW97 GSLDGQGSEH107 TVDKKKYAAE 117 LHLVHWNTKY127 GDYGKAVQQP137 DGLAVLGIFL147 KVGSAKPGLQ157 KVVDVLDSIK 167 TKGKSADFTN177 FDPRGLLPES187 LDYWTYPGSL197 TTPPLTECVT207 WIVLKEPISV 217 SSEQVLKFRK227 LNFNGEGEPE237 ELMVDNWRPA247 QPLKNRQIKA257 SFK |
|||||
|
|
TRP5
4.319
THR62
3.769
TYR64
2.979
LEU65
3.426
GLN67
3.258
LYS91
3.998
GLN92
3.494
HIS94
3.186
HIS96
3.216
GLU106
4.028
HIS119
3.337
|
|||||
| PDB ID: 6ROF Human Carbonic anhydrase II mutant T199V bound by 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [3] |
| 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 |
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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 .V90 or .V902 or .V903 or :3V90;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:96 or .A:106 or .A:119 or .A:121 or .A:131 or .A:135 or .A:141 or .A:143 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP5
4.029
TYR7
3.608
ASN62
3.356
HIS64
3.847
ALA65
4.350
ASN67
3.432
GLN92
3.164
HIS94
3.290
HIS96
2.865
GLU106
3.896
HIS119
3.261
|
|||||
| PDB ID: 4PYX Crystal structure of human carbonic anhydrase isozyme II with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.80 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 .V90 or .V902 or .V903 or :3V90;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: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:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP5
4.854
TYR7
3.561
ASN62
3.533
HIS64
3.651
ALA65
3.341
ASN67
3.295
GLN92
2.802
HIS94
3.122
HIS96
3.281
GLU106
3.907
HIS119
3.499
|
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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 | Crystal structure of chimeric carbonic anhydrase VA | ||||
| REF 3 | Human Carbonic anhydrase II mutant T199V bound by 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | ||||
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