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 | Salicyclic acid | Ligand Info | |||
Canonical SMILES | C1=CC=C(C(=C1)C(=O)O)O | ||||
InChI | 1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | ||||
InChIKey | YGSDEFSMJLZEOE-UHFFFAOYSA-N | ||||
PubChem Compound ID | 338 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 6UX1 Carbonic Anhydrase II Complexed with Salicylic Acid | ||||||
Method | X-ray diffraction | Resolution | 1.36 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 |
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TRP5
4.929
GLY6
2.806
TYR7
2.062
GLY8
3.083
LYS9
3.178
ASN11
2.607
GLN92
3.199
HIS94
2.880
HIS119
4.971
VAL121
2.589
PHE131
3.111
LEU141
4.917
VAL143
4.700
VAL161
4.255
LEU164
3.093
|
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PDB ID: 5M78 Human Carbonic Anhydrase II in complex with fragment-like inhibitor. | ||||||
Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [2] |
PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG132 KAVQQPDGLA142 VLGIFLKVGS152 AKPGLQKVVD 162 VLDSIKTKGK172 SADFTNFDPR182 GLLPESLDYW192 TYPGSLTTPP202 LLECVTWIVL 212 KEPISVSSEQ222 VLKFRKLNFN232 GEGEPEELMV242 DNWRPAQPLK252 NRQIKASFK |
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References | Top | ||||
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REF 1 | Aspirin: A Suicide Inhibitor of Carbonic Anhydrase II. Biomolecules. 2020 Mar 31;10(4):527. | ||||
REF 2 | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules. 2020 Mar 29;10(4):518. |
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