Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | N6-Acetyl-L-lysine | Ligand Info | |||
Canonical SMILES | CC(=O)NCCCCC(C(=O)O)N | ||||
InChI | 1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 | ||||
InChIKey | DTERQYGMUDWYAZ-ZETCQYMHSA-N | ||||
PubChem Compound ID | 92832 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 4R5A A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate | ||||||
Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [1] |
PDB Sequence |
MSHHWGYGKH
10 NGPEHWHKDF20 PIAKGERQSP30 VDIDTHTAKY40 DPSLKPLSVS50 YDQATSLRIL 60 NNGHSFQVTF70 DDSQDKAVLK80 GGPLDGTYRL90 LQFHFHWGSL100 DGQGSEHTVD 110 KKKYAAELHL120 VHWNTKYGDV131 GKAVQQPDGL141 AVLGIFLKVG151 SAPGLQKVVD 162 VLDSIKTEGK172 SADFTNFDPR182 GLLPESLDYW192 TYPGSLTTPP202 LAECVTWIVL 212 KEPISVSSEQ222 VLKFRKLNFN232 GEGEPEELMV242 DNWRPAQPLK252 NRQIKASFK |
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PDB ID: 4ZWI Surface Lysine Acetylated Human Carbonic Anhydrase II in Complex with a Sulfamate-Based Inhibitor | ||||||
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 GSEHTVDKKY 114 AAELHLVHWN124 TKYGDFGKAV135 QQPDGLAVLG145 IFLKVGSAKP155 GLQKVVDVLD 165 SIKTKGKSAD175 FTNFDPRGLL185 PESLDYWTYP195 GSLTTPPLLE205 CVTWIVLKEP 215 ISVSSEQVLK225 FRKLNFNGEG235 EPEELMVDNW245 RPAQPLKNRQ255 IKASFK |
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References | Top | ||||
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REF 1 | Structural insights into carbonic anhydrase IX isoform specificity of carbohydrate-based sulfamates. J Med Chem. 2014 Oct 23;57(20):8635-45. | ||||
REF 2 | Observed surface lysine acetylation of human carbonic anhydrase II expressed in Escherichia coli. Protein Sci. 2015 Nov;24(11):1800-7. |
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