2I72
 
 | | AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid | | Descriptor: | Beta-lactamase, {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID | | Authors: | Venturelli, A, Cancian, L, Tondi, D, Morandi, F, Cannazza, G, Segatore, B, Prati, F, Amicosante, G, Shoichet, B.K, Costi, M.P. | | Deposit date: | 2006-08-30 | | Release date: | 2007-09-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Optimizing Cell Permeation of an Antibiotic Resistance Inhibitor for Improved Efficacy
J.Med.Chem., 50, 2007
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6Q35
 | | Crystal structure of GES-5 beta-lactamase in complex with boronic inhibitor cpd 3 | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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4CVY
 | | Crystal structure of the M. tuberculosis sulfate ester dioxygenase Rv3406 in complex with iron. | | Descriptor: | DIOXYGENASE RV3406/MT3514, FE (III) ION, NITRATE ION | | Authors: | Neres, J, Hartkoorn, R.C, Chiarelli, L.R, Gadupudi, R, Pasca, M, Mori, G, Farina, D, Salina, S, Makarov, V, Kolly, G.S, Molteni, E, Binda, C, Dhar, N, Ferrari, S, Brodin, P, Delorme, V, Landry, V, de Jesus Lopes Ribeiro, A.L, Saxena, P, Pojer, F, Venturelli, A, Carta, A, Luciani, R, Porta, A, Zanoni, G, De Rossi, E, Costi, M.P, Riccardi, G, Cole, S.T. | | Deposit date: | 2014-03-31 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Noncovalent Inhibition of Dpre1.
Acs Chem.Biol., 10, 2015
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6IBS
 | | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 6 | | Descriptor: | CALCIUM ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-11-30 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6IBV
 | | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd 1 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-11-30 | | Release date: | 2019-05-15 | | Last modified: | 2019-10-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6Q30
 | | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 5 | | Descriptor: | (7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide, CALCIUM ION, Metallo-beta-lactamase type 2, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6Q2Y
 | | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd3 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Metallo-beta-lactamase type 2, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6RXC
 | | Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1, methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate | | Authors: | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX5
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | | Descriptor: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX0
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 3 (NMT-C0013) | | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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6RX6
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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4O1X
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4O1U
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4P8T
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129 | | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Neres, J, Pojer, F, Cole, S.T. | | Deposit date: | 2014-04-01 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8N
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118 | | Descriptor: | 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | Authors: | Neres, J, Pojer, F, Cole, S.T. | | Deposit date: | 2014-03-31 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8K
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4P8L
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c | | Descriptor: | 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | Authors: | Neres, J, Pojer, F, Cole, S.T. | | Deposit date: | 2014-03-31 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8C
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Neres, J, Pojer, F, Cole, S.T. | | Deposit date: | 2014-03-31 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8M
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114 | | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Neres, J, Pojer, F, Cole, S.T. | | Deposit date: | 2014-03-31 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8P
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | | Descriptor: | (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Neres, J, Pojer, F, Cole, S.T. | | Deposit date: | 2014-03-31 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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4P8Y
 | | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c | | Descriptor: | 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | Authors: | Neres, J, Pojer, F, Cole, S.T. | | Deposit date: | 2014-04-01 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
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6TGD
 | | Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31 | | Descriptor: | 4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione, CALCIUM ION, Metallo-beta-lactamase NDM-1, ... | | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2019-11-15 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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6TGI
 | | Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24 | | Descriptor: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol, FORMIC ACID, Vim-1, ... | | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2019-11-15 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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5CHP
 | | T. maritima ThyX in complex with TyC5-03 | | Descriptor: | (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Thymidylate synthase ThyX | | Authors: | Surade, S, Luciani, R, Saxena, P, Santucci, M, Ferrari, S, Venturelli, A, Marverti, G, Ponterini, G, Abell, C.A, Blundell, T.L, Costi, M.P. | | Deposit date: | 2015-07-10 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification of inhibitors targeting substrate-binding site in Mycobacterium tuberculosis FAD-dependent Thymidylate synthase (ThyX) through Virtual Screening: A New study de-fining the binding mechanism of Inhibitors
To Be Published
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4LEN
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