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 | 1,1-Dihydroxy-1,3-Dihydro-2,1-Benzoxaborol-1-Ium | Ligand Info | |||
Canonical SMILES | [B-]1(C2=CC=CC=C2CO1)(O)O | ||||
InChI | 1S/C7H8BO3/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-4,9-10H,5H2/q-1 | ||||
InChIKey | LFYLOXDIRWAWMG-UHFFFAOYSA-N | ||||
PubChem Compound ID | 122177116 |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
PDB ID: 5JQT Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4 | ||||||
Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [1] |
PDB Sequence |
MSHHWGYGKH
10 NGPEHWHKDF20 PIAKGERQSP30 VDIDTHTAKY40 DPSLKPLSVS50 YDQATSLRIL 60 NNGHAFNVEF70 DDSQDKAVLK80 GGPLDGTYRL90 IQFHFHWGSL100 DGQGSEHTVD 110 KKKYAAELHL120 VHWNTKYGDF131 GKAVQQPDGL141 AVLGIFLKVG151 SAKPGLQKVV 161 DVLDSIKTKG171 KSADFTNFDP181 RGLLPESLDY191 WTYPGSLTTP201 PLLECVTWIV 211 LKEPISVSSE221 QVLKFRKLNF231 NGEGEPEELM241 VDNWRPAQPL251 KNRQIKASFK 261
|
|||||
|
HIS3
1.633
HIS4
1.634
TRP5
4.436
GLY6
3.985
TYR7
4.355
GLY8
3.649
LYS9
3.369
HIS10
1.636
ASN11
2.887
GLY63
3.708
HIS64
4.909
GLN92
3.747
HIS94
2.878
HIS96
2.972
GLU106
4.081
|
|||||
PDB ID: 5JQ0 Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7 | ||||||
Method | X-ray diffraction | Resolution | 1.40 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 |
|||||
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem Commun (Camb). 2016 Sep 29;52(80):11983-11986. |
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.