Het-PDB Navi2 (PDB: 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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Download interaction data: 6EEO

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

Chain :

UniProt :

P00918 (CAH2_HUMAN)

Reaction:	EC:	Evidence:
Reaction:	Physiological Direction:	Evidence:
hydrogencarbonate + H(+) = 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
hydrogencarbonate + H(+) = CO2 + H2O	-
urea = cyanamide + H2O	4.2.1.69	PubMed:10550681, PubMed:11015219
urea = cyanamide + H2O	-	PubMed:10550681, PubMed:11015219
Cofactor:	Evidence:	Note:
Co(2+)	ECO:0000269 \| PubMed:11076507 ECO:0000269 \| PubMed:12499545 ECO:0000269 \| PubMed:1336460 ECO:0000269 \| PubMed:1433293 ECO:0000269 \| PubMed:1909891 ECO:0000269 \| PubMed:19583303 ECO:0000269 \| PubMed:3151019 ECO:0000269 \| PubMed:3151020 ECO:0000269 \| PubMed:7761440 ECO:0000269 \| PubMed:7803386 ECO:0000269 \| PubMed:7901850 ECO:0000269 \| PubMed:8218160 ECO:0000269 \| PubMed:8262987 ECO:0000269 \| PubMed:8331673 ECO:0000269 \| PubMed:8399159 ECO:0000269 \| PubMed:8431430 ECO:0000269 \| PubMed:8451242 ECO:0000269 \| PubMed:8482389 ECO:0000269 \| PubMed:8639494 ECO:0000269 \| PubMed:8987974 ECO:0000269 \| PubMed:9398308 ECO:0000269 \| PubMed:9865942 ECO:0000269 \| PubMed:19583303	Zinc. Can also use cobalt(II) with lower efficiency, but not copper(II), nickel(II) and manganese(II).

PDB ID: 6EEO

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