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 | Dorzolamide | Ligand Info | |||
| Canonical SMILES | CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C | ||||
| InChI | 1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1 | ||||
| InChIKey | IAVUPMFITXYVAF-XPUUQOCRSA-N | ||||
| PubChem Compound ID | 5284549 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6BC9 Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide | ||||||
| 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 |
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|
|
TRP5
2.563
ASN62
2.645
HIS64
2.561
ASN67
4.190
ILE91
4.662
GLN92
2.202
HIS94
2.644
HIS96
3.310
GLU106
3.540
HIS119
2.913
VAL121
2.914
PHE131
2.142
|
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| PDB ID: 1CIL THE POSITIONS OF HIS-64 AND A BOUND WATER IN HUMAN CARBONIC ANHYDRASE II UPON BINDING THREE STRUCTURALLY RELATED INHIBITORS | ||||||
| Method | X-ray diffraction | Resolution | 1.60 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 QIKASF |
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|
|
||||||
| PDB ID: 4K13 Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with dorzolamide | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [3] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HSFQVTFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDLGKA134 VQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTEGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLL204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
|||||
|
|
TRP5
4.364
ASN62
4.753
HIS64
4.524
ILE91
4.943
GLN92
3.015
HIS94
3.254
HIS96
3.378
GLU106
4.147
HIS119
3.363
VAL121
3.585
LEU131
3.883
|
|||||
| PDB ID: 4M2W Genetically engineered Carbonic Anhydrase IX in complex with Dorzolamide | ||||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [4] |
| PDB Sequence |
HWGYGKHNGP
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 |
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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 .ETS or .ETS2 or .ETS3 or :3ETS;style chemicals stick;color identity;select .A:5 or .A:62 or .A:64 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:207 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP5
3.291
ASN62
4.464
HIS64
4.172
LEU91
3.241
GLN92
2.384
HIS94
2.663
HIS96
3.363
GLU106
4.152
HIS119
3.147
VAL121
2.953
VAL131
4.416
|
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| PDB ID: 4M2U Carbonic Anhydrase II in complex with Dorzolamide | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| 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 .ETS or .ETS2 or .ETS3 or :3ETS;style chemicals stick;color identity;select .A:5 or .A:62 or .A:64 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:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP5
3.147
ASN62
3.716
HIS64
3.524
ILE91
4.880
GLN92
2.540
HIS94
2.720
HIS96
3.294
GLU106
4.071
HIS119
3.120
VAL121
3.052
PHE131
2.325
|
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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 | Positions of His-64 and a bound water in human carbonic anhydrase II upon binding three structurally related inhibitors. Protein Sci. 1994 Jan;3(1):118-25. | ||||
| REF 3 | Developing isoform specific inhibitors for hCAIX using CAIX mimic | ||||
| REF 4 | 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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