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234,136 Structures from the PDB

1,068,577 Computed Structure Models (CSM)

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QUERY: Citation Author = "Nocentini, A."

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Search Summary

This query matches 69 Structures.

Refinements

Structure Determination Methodology

experimental (69)

Scientific Name of Source Organism

	Homo sapiens (60)
	Neisseria gonorrhoeae (5)
	Conticribra weissflogii (2)
	Burkholderia pseudomallei (1)
	Phaeodactylum tricornutum (1)

Taxonomy

	Eukaryota (63)
	Bacteria (6)

Experimental Method

X-RAY DIFFRACTION (69)

Polymer Entity Type

	Protein (67)
	DNA (2)

Refinement Resolution (Å)

	1.0 - 1.5 (37)
	1.5 - 2.0 (22)
	2.0 - 2.5 (6)
	2.5 - 3.0 (4)

Release Date

	2015 - 2019 (30)
	2020 - 2024 (39)

Enzyme Classification Name

	Lyases (61)
	Hydrolases (2)

Symmetry Type

	Asymmetric (64)
	Cyclic (3)

SCOP Classification

	All beta proteins (41)
	Alpha and beta proteins (a+b) (2)

AllSelected

1 to 25 of 69 Structures

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5CDB \| pdb_00005cdb	Download File View File

Structure of the complex of a bimolecular human telomeric DNA with a 13-diphenylalkyl Berberine derivative

Ferraroni, M., Bazzicalupi, C., Gratteri, P., Papi, F.

(2016) Chem Asian J 11: 1107-1115

Released	2016-07-20
Method	X-RAY DIFFRACTION 1.7 Å
Organisms	Homo sapiens
Macromolecule	human telomeric DNA (nucleic acid)
Unique Ligands	50B, K

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5LJQ \| pdb_00005ljq	Download File View File

Crystal structure of human carbonic anhydrase II in complex with the 4-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide inhibitor

Ferraroni, M., Supuran, C.

(2016) J Med Chem 59: 10692-10704

Released	2017-06-21
Method	X-RAY DIFFRACTION 1.05 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	ANV, GOL, ZN

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5LJT \| pdb_00005ljt	Download File View File

Crystal structure of human carbonic anhydrase II in complex with the 4-((1-phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide inhibitor

Ferraroni, M., Supuran, C.

(2016) J Med Chem 59: 10692-10704

Released	2017-06-21
Method	X-RAY DIFFRACTION 1 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	A6N, GOL, ZN

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5N5J \| pdb_00005n5j	Download File View File

Human MMP12 in complex with 3-(5-(1,2-dithiolan-3-yl)pentanamido)propane-1-sulfonate

Calderone, V.

(2017) J Med Chem 60: 9003-9011

Released	2017-11-01
Method	X-RAY DIFFRACTION 1.8 Å
Organisms	Homo sapiens
Macromolecule	Macrophage metalloelastase (protein)
Unique Ligands	8NT, CA, HAE, ZN

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5N5K \| pdb_00005n5k	Download File View File

Human catalytic MMP-12 in complex with 5-(1,2-dithiolan-3-yl)-N-(3-hydroxypropyl)pentanamide

Calderone, V.

(2017) J Med Chem 60: 9003-9011

Released	2017-11-01
Method	X-RAY DIFFRACTION 1.8 Å
Organisms	Homo sapiens
Macromolecule	Macrophage metalloelastase (protein)
Unique Ligands	8NW, CA, HAE, ZN

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5TFX \| pdb_00005tfx	Download File View File

New method for synthesis of benzoxazole amide inhibitors of carbonic anhydrase

Peat, T.S., Supuran, C.

(2016) Org Biomol Chem 14: 11353-11356

Released	2017-08-09
Method	X-RAY DIFFRACTION 1.5 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	7B1, GOL, ZN

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5WLR \| pdb_00005wlr	Download File View File

Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide

Lomelino, C.L., Andring, J.T., McKenna, R.

To be published

Released	2018-08-01
Method	X-RAY DIFFRACTION 1.49 Å
Organisms	Homo sapiens
Macromolecule	Carbonic Anhydrase IX-mimic (protein)
Unique Ligands	86B, GOL, ZN

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5WLT \| pdb_00005wlt	Download File View File

Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide

Lomelino, C.L., Andring, J.T., McKenna, R.

(2018) J Med Chem 61: 5380-5394

Released	2018-08-01
Method	X-RAY DIFFRACTION 1.57 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	86B, GOL, ZN

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5WLU \| pdb_00005wlu	Download File View File

Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide

Lomelino, C.L., Andring, J.T., McKenna, R.

To be published

Released	2018-08-01
Method	X-RAY DIFFRACTION 1.39 Å
Organisms	Homo sapiens
Macromolecule	Carbonic Anhydrase IX-mimic (protein)
Unique Ligands	42G, ZN

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5WLV \| pdb_00005wlv	Download File View File

Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide

Lomelino, C.L., Andring, J.T., McKenna, R.

(2018) J Med Chem 61: 5380-5394

Released	2018-08-01
Method	X-RAY DIFFRACTION 1.4 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	42G, DMS, GOL, ZN

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6B59 \| pdb_00006b59	Download File View File

Carbonic anhydrase II in complex with nitrogenous base-bearing benezenesulfonamide

Lomelino, C.L., McKenna, R.M.

(2017) ACS Med Chem Lett 8: 1314-1319

Released	2018-09-05
Method	X-RAY DIFFRACTION 1.638 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	CQS, DMS, GOL, ZN

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6B5A \| pdb_00006b5a	Download File View File

Carbonic anhydrase IX-mimic in complex with nitrogenous base-bearing benezenesulfonamide

Lomelino, C.L., McKenna, R.M.

(2017) ACS Med Chem Lett 8: 1314-1319

Released	2018-09-05
Method	X-RAY DIFFRACTION 1.622 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	CQS, ZN

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6EBE \| pdb_00006ebe	Download File View File

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.

Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.

(2018) J Med Chem 61: 10860-10874

Released	2018-11-28
Method	X-RAY DIFFRACTION 1.88 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	J3V, ZN

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6ECZ \| pdb_00006ecz	Download File View File

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.

Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.

(2018) J Med Chem 61: 10860-10874

Released	2018-11-28
Method	X-RAY DIFFRACTION 2.21 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	J4D, ZN

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6EDA \| pdb_00006eda	Download File View File

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.

Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.

(2018) J Med Chem 61: 10860-10874

Released	2018-11-28
Method	X-RAY DIFFRACTION 1.879 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	J3V, ZN

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6EEA \| pdb_00006eea	Download File View File

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.

Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.

(2018) J Med Chem 61: 10860-10874

Released	2018-11-28
Method	X-RAY DIFFRACTION 1.63 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	J3V, ZN

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6EEH \| pdb_00006eeh	Download File View File

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.

Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.

(2018) J Med Chem 61: 10860-10874

Released	2018-11-28
Method	X-RAY DIFFRACTION 1.629 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	J4D, ZN

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6EEO \| pdb_00006eeo	Download File View File

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.

Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.

(2018) J Med Chem 61: 10860-10874

Released	2018-11-28
Method	X-RAY DIFFRACTION 1.719 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	J6V, ZN

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6EVR \| pdb_00006evr	Download File View File

Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor

Ferraroni, M., Supuran, C.T., Chiapponi, D., Chiaramonte, N.

(2018) Eur J Med Chem 151: 363-375

Released	2018-06-06
Method	X-RAY DIFFRACTION 1.5 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 1 (protein)
Unique Ligands	ACT, BZW, GOL, ZN

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6EX1 \| pdb_00006ex1	Download File View File

Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor

Ferraroni, M., Supuran, C.T., Chiapponi, D., Chiaramonte, N.

(2018) Eur J Med Chem 151: 363-375

Released	2018-10-10
Method	X-RAY DIFFRACTION 1.6 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 1 (protein)
Unique Ligands	ACT, GOL, N19, ZN

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6HWZ \| pdb_00006hwz	Download File View File

Selenols: a new class of Carbonic Anhydrase inhibitors

Angeli, A., Ferraroni, M.

(2019) Chem Commun (Camb) 55: 648-651

Released	2018-12-26
Method	X-RAY DIFFRACTION 1.64 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 1 (protein)
Unique Ligands	GXE, ZN

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6HX5 \| pdb_00006hx5	Download File View File

Selenols: a new class of Carbonic Anhydrase inhibitors

Angeli, A., Ferraroni, M.

(2019) Chem Commun (Camb) 55: 648-651

Released	2018-12-26
Method	X-RAY DIFFRACTION 1.44 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	GXE, ZN

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6IC2 \| pdb_00006ic2	Download File View File

Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII

Angeli, A., Ferraroni, M., Supuran, C.T., Carta, F.

(2019) Chem Commun (Camb) 55: 5720-5723

Released	2019-05-15
Method	X-RAY DIFFRACTION 1.15 Å
Organisms	Homo sapiens
Macromolecule	Carbonic anhydrase 2 (protein)
Unique Ligands	BBJ, ZN

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6KFS \| pdb_00006kfs	Download File View File

Structure of CCM related protein

Jin, S., Gao, Y.G.

(2020) Acta Crystallogr D Struct Biol 76: 676-686

Released	2020-07-15
Method	X-RAY DIFFRACTION 1.2 Å
Organisms	Phaeodactylum tricornutum
Macromolecule	LCIB_C_CA domain-containing protein (protein)
Unique Ligands	ZN