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 | Brinzolamide | Ligand Info | |||
| Canonical SMILES | CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC | ||||
| InChI | 1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 | ||||
| InChIKey | HCRKCZRJWPKOAR-JTQLQIEISA-N | ||||
| PubChem Compound ID | 68844 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6BBS Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide | ||||||
| Method | X-ray diffraction | Resolution | 2.00 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 |
|||||
|
|
TRP5
2.884
ASN62
3.157
HIS64
3.260
ASN67
4.271
ILE91
2.862
GLN92
2.652
HIS94
3.104
HIS96
3.622
GLU106
4.574
HIS119
3.408
VAL121
3.435
PHE131
2.366
|
|||||
| PDB ID: 4M2V Genetically engineered Carbonic Anhydrase IX in complex with Brinzolamide | ||||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [2] |
| PDB Sequence |
HWGYGAHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HSFQVTFDDS73 QDKAVLKGGP83 LDGTYRLLQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDVGKA134 VQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTEGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLA204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
|||||
|
|
TRP5
3.495
ASN62
4.017
HIS64
3.576
LEU91
3.259
GLN92
2.425
HIS94
2.761
HIS96
3.379
GLU106
4.147
HIS119
3.138
VAL121
3.072
VAL131
2.870
GLY132
3.073
|
|||||
| PDB ID: 4M2R Human Carbonic Anhydrase II in complex with Brinzolamide | ||||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [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 PGSLTTPPLL204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
|||||
|
|
TRP5
3.382
ASN62
3.425
HIS64
3.170
ASN67
4.636
ILE91
4.808
GLN92
2.259
HIS94
2.844
HIS96
3.260
GLU106
3.979
HIS119
3.044
VAL121
3.127
PHE131
1.933
GLY132
4.694
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | To Be or Not to Be Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation. Structure. 2018 Mar 6;26(3):383-390.e3. | ||||
| REF 2 | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases. Bioorg Med Chem. 2013 Nov 15;21(22):7210-5. | ||||
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