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 | N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine | Ligand Info | |||
Canonical SMILES | C1=CC=C(C=C1)CCN(CCC(=O)O)CC(=O)N(CCC2=CC=C(C=C2)S(=O)(=O)N)CC3=CC4=CC=CC=C4C=C3 | ||||
InChI | 1S/C32H35N3O5S/c33-41(39,40)30-14-11-26(12-15-30)17-21-35(23-27-10-13-28-8-4-5-9-29(28)22-27)31(36)24-34(20-18-32(37)38)19-16-25-6-2-1-3-7-25/h1-15,22H,16-21,23-24H2,(H,37,38)(H2,33,39,40) | ||||
InChIKey | PYCJQGYVMKZBRZ-UHFFFAOYSA-N | ||||
PubChem Compound ID | 146171283 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 6WQ9 Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid | ||||||
Method | X-ray diffraction | Resolution | 1.30 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 |
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PHE20
4.731
ARG58
4.592
LEU60
3.818
ASN67
4.193
GLU69
4.237
ILE91
3.819
GLN92
2.890
HIS94
2.642
HIS96
2.890
GLU106
3.389
HIS119
2.884
VAL121
2.381
ASP130
2.723
PHE131
2.430
|
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PDB ID: 7SV8 Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid | ||||||
Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | Yes | [2] |
PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HSFQVTFDDS73 QDKAVLKGGP83 LDGTYRLLQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDVGKA134 VQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTEGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLA204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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HIS4
3.377
TRP5
2.732
PHE20
2.449
HIS64
4.371
GLN67
4.614
LEU91
2.649
GLN92
2.983
HIS94
2.604
HIS96
2.982
GLU106
3.340
HIS119
2.932
VAL121
2.308
VAL131
3.134
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References | Top | ||||
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REF 1 | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J Med Chem. 2020 Jul 9;63(13):7422-7444. | ||||
REF 2 | The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII. J Enzyme Inhib Med Chem. 2022 Dec;37(1):930-939. |
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