Brand  (β version)

PDB ID: 6EEO

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Ligands
Code Name Style Show Link
J6V 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide PoSSuM
ZN Zinc ion PoSSuM
Non-standard Residues
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Structure summary

Code : 6EEO   PDBj   RCSB PDB   PDBe
Header : LYASE/LYASE inhibitor
Title : Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
Release Data : 2018-11-28
Compound :
mol_id molecule chains synonym
1 Carbonic anhydrase 2 A Carbonate dehydratase II,Carbonic anhydrase C,CAC,Carbonic anhydrase II,CA-II
ec: 4.2.1.1
mutation: A65S, N67Q, E69T, I91L, F131V, K170E, L204A
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: CA2
Authors : Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.
Keywords : Hypoxia, carbonic anhydrase IX, carbonic anhydrase XII, inhibition, anti-proliferative., LYASE, LYASE-LYASE inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.7190 Å )
Citation :

4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.

Nocentini, A.,Trallori, E.,Singh, S.  et al.
(2018)  J. Med. Chem.  61 : 10860 - 10874

PubMed: 30433782
DOI: 10.1021/acs.jmedchem.8b01504

Reaction

Chain : A
UniProt : P00918 (CAH2_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
H(+) + hydrogencarbonate = CO2 + H2O 4.2.1.1 PubMed:11327835, PubMed:11802772, PubMed:11831900, PubMed:12056894, PubMed:12171926, PubMed:1336460, PubMed:14736236, PubMed:15300855, PubMed:15453828, PubMed:15667203, PubMed:15865431, PubMed:16106378, PubMed:16214338, PubMed:16290146, PubMed:16686544, PubMed:16759856, PubMed:16807956, PubMed:17127057, PubMed:17251017, PubMed:17314045, PubMed:17330962, PubMed:17346964, PubMed:17540563, PubMed:17588751, PubMed:17705204, PubMed:18024029, PubMed:18162396, PubMed:18266323, PubMed:18374572, PubMed:18481843, PubMed:18618712, PubMed:18640037, PubMed:18942852, PubMed:1909891, PubMed:1910042, PubMed:19170619, PubMed:19186056, PubMed:19206230, PubMed:19520834, PubMed:19778001, PubMed:7761440, PubMed:7901850, PubMed:8218160, PubMed:8262987, PubMed:8399159, PubMed:8451242, PubMed:8485129, PubMed:8639494, PubMed:9265618, PubMed:9398308
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urea = cyanamide + H2O 4.2.1.69 PubMed:10550681, PubMed:11015219
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