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 | Pentamethylcyclopentadienyl Iridium [n-Benzensulfonamide-(2-Pyridylmethyl-4-Benzensulfonamide)amin] Chloride | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)S(=O)(=O)NCC2=NC=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)N | ||||
| InChI | 1S/C18H17N3O4S2/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18/h1-12,21H,13H2,(H2,19,22,23) | ||||
| InChIKey | LWAQLBQGUNVBHY-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 137333937 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3ZP9 Human Carbonic Anhydrase II as a Scaffold for an Artificial Transfer Hydrogenase | ||||||
| Method | X-ray diffraction | Resolution | 1.31 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 |
|||||
|
|
ASN67
4.079
GLU69
4.792
ILE91
3.411
GLN92
3.326
HIS94
3.275
HIS96
3.313
GLU106
4.152
HIS119
3.380
VAL121
3.872
PHE131
2.324
GLY132
4.679
|
|||||
| PDB ID: 5BRV Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [2] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDFGK132 AVQQPDGMAV142 LGIFLKVGSA152 KPGLQKVVDV 162 LDSIKTKGKS172 ADFTNFDPRG182 LLPESLDYWT192 YPGSMTTPPL202 LESVTWIVLK 212 EPISVSSEQV222 LKFRKLNFNG232 EGEPEELMVD242 NWRPAQPLKL252 RQIKASFK |
|||||
|
|
ASN67
3.786
GLU69
4.876
ILE91
3.790
GLN92
3.840
HIS94
3.352
HIS96
3.407
GLU106
4.105
HIS119
3.402
VAL121
3.753
PHE130
2.805
GLY131
4.111
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Human Carbonic Anhydrase II as Host Protein for the Creation of Artificial Metalloenzymes: The Asymmetric Transfer Hydrogenation of Imines. doi:10.1039/C3SC51065D. | ||||
| REF 2 | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J Am Chem Soc. 2015 Aug 19;137(32):10414-9. | ||||
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