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 | 4-methylimidazole | Ligand Info | |||
| Canonical SMILES | CC1=CN=CN1 | ||||
| InChI | 1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) | ||||
| InChIKey | XLSZMDLNRCVEIJ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 13195 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1MOO Site Specific Mutant (H64A) of Human Carbonic Anhydrase II at high resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | Yes | [1] |
| PDB Sequence |
WGYGKHNGPE
14 HWHKDFPIAK24 GERQSPVDID34 THTAKYDPSL44 KPLSVSYDQA54 TSLRILNNGA 64 AFNVEFDDSQ74 DKAVLKGGPL84 DGTYRLIQFH94 FHWGSLDGQG104 SEHTVDKKKY 114 AAELHLVHWN124 TKYGDFGKAV135 QQPDGLAVLG145 IFLKVGSAKP155 GLQKVVDVLD 165 SIKTKGKSAD175 FTNFDPRGLL185 PESLDYWTYP195 GSLTTPPLLE205 CVTWIVLKEP 215 ISVSSEQVLK225 FRKLNFNGEG235 EPEELMVDNW245 RPAQPLKNRQ255 IKASFK |
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| PDB ID: 4HEY Activity Enhancers of H64A Variant of Human Carbonic Anhydrase II Possess Multiple Binding Sites within and around the Enzyme Structure | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [2] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 AAFNVEFDDS73 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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HIS4
4.121
TRP5
2.698
GLY6
3.016
TYR7
2.407
GLY8
4.690
GLY12
4.581
PRO13
3.158
GLU14
4.909
ARG27
3.183
THR55
3.420
LEU57
2.988
ASN62
3.150
GLY63
3.406
ALA64
3.236
GLU69
2.796
PHE70
3.521
ASP71
3.217
ASP72
3.626
SER73
4.943
LYS76
3.825
ILE91
2.847
GLN92
3.321
HIS94
3.071
HIS96
3.295
GLU106
4.519
HIS119
3.479
VAL121
3.658
PHE131
3.304
VAL135
4.967
PRO138
3.115
ASP139
3.328
LEU141
4.755
VAL143
3.255
LYS170
3.378
TYR194
4.042
PRO195
2.738
SER197
4.965
LEU198
3.009
THR199
2.502
THR200
2.293
PRO201
3.230
PRO202
3.264
VAL207
4.422
THR208
2.742
TRP209
3.088
PHE231
4.575
VAL242
4.905
ASP243
2.778
ASN244
4.656
TRP245
2.772
ARG246
4.154
PRO247
2.966
|
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| PDB ID: 1G0E SITE-SPECIFIC MUTANT (HIS64 REPLACED WITH ALA) OF HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH 4-METHYLIMIDAZOLE | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [3] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GAAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDFGK133 AVQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTKGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTTPPL203 LECVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
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| PDB ID: 2FNN Activation of human carbonic anhydrase II by exogenous proton donors | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
HHAGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GWAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDFGK133 AVQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTKGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTTPPL203 LECVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The refined atomic structure of carbonic anhydrase II at 1.05 A resolution: implications of chemical rescue of proton transfer. Acta Crystallogr D Biol Crystallogr. 2003 Jan;59(Pt 1):93-104. | ||||
| REF 2 | Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles. IUCrJ. 2014 Feb 28;1(Pt 2):129-35. | ||||
| REF 3 | Structural and kinetic analysis of the chemical rescue of the proton transfer function of carbonic anhydrase II. Biochemistry. 2001 Feb 13;40(6):1741-8. | ||||
| REF 4 | Location of binding sites in small molecule rescue of human carbonic anhydrase II. Biophys J. 2007 Jan 15;92(2):562-70. | ||||
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