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TitleBenzoxaborinine, New Chemotype for Carbonic Anhydrase Inhibition: Ex Novo Synthesis, Crystallography, In Silico Studies, and Anti-Melanoma Cell Line Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 18221-18234, Year 2024
Publish dateAug 13, 2023 (structure data deposition date)
AuthorsGiovannuzzi, S. / Nikitjuka, A. / Angeli, A. / Smietana, M. / Massardi, M.L. / Turati, M. / Ronca, R. / Bonardi, A. / Nocentini, A. / Ferraroni, M. ...Giovannuzzi, S. / Nikitjuka, A. / Angeli, A. / Smietana, M. / Massardi, M.L. / Turati, M. / Ronca, R. / Bonardi, A. / Nocentini, A. / Ferraroni, M. / Supuran, C.T. / Winum, J.Y.
External linksJ. Med. Chem. / PubMed:39378331
MethodsX-ray diffraction
Resolution1.34 - 2 Å
Structure data

PDB-8q6l:
human Carbonic Anhydrase I in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-8q7g:
Human Carbonic Anhydrase I in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol pH 7.0
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-8qho:
Human Carbonic Anhydrase II in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-8qkz:
Human Carbonic Anhydrase II in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol at pH 9.0
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-8qq9:
human carbonic anhydrase I in complex with 1-benzyl-3-(1-hydroxy-3,4-dihydro-1H-benzo[c][1,2]oxaborinin-7-yl)thiourea
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-ZN:
Unknown entry


ChemComp, No image

ChemComp-KIX:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-EDO:
1,2-ETHANEDIOL


ChemComp, No image

ChemComp-WHK:
Unknown entry

Source
  • homo sapiens (human)
KeywordsLYASE / Carbonic Anhydrase I / inhibitor / metalloenzyme / Benzoxaborine / boro / Carbonic anhydrase 1 / inibitor / benzoxaborinine / carbonic anhydrase / benzossaborine / Human carbonic anhydrase 2; boro / human carbonic anhydrase 1; metalloenzyme

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