9QFU
 
 | | Human Tryptase beta-2 (hTPSB2) complexed with covalent inhibitor Compound #1 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Porta, A, Manelfi, C, Talarico, C, Beccari, A.R, Brindisi, M, Summa, V, Iaconis, D, Gobbi, M, Beeg, M. | | Deposit date: | 2025-03-12 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.983 Å) | | Cite: | Integrating Surface Plasmon Resonance and Docking Analysis for Mechanistic Insights of Tryptase Inhibitors.
Molecules, 30, 2025
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9QFV
 | | Human Tryptase beta-2 (hTPSB2) | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Porta, A, Manelfi, C, Talarico, C, Beccari, A.R, Brindisi, M, Summa, V, Iaconis, D, Gobbi, M, Beeg, M. | | Deposit date: | 2025-03-12 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Integrating Surface Plasmon Resonance and Docking Analysis for Mechanistic Insights of Tryptase Inhibitors.
Molecules, 30, 2025
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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: | 2024-10-23 | | 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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4ZDK
 | | Crystal structure of the M. tuberculosis CTP synthase PyrG in complex with UTP, AMP-PCP and oxonorleucine | | Descriptor: | 5-OXO-L-NORLEUCINE, CTP synthase, MAGNESIUM ION, ... | | Authors: | Bellinzoni, M, Barilone, N, Alzari, P.M. | | Deposit date: | 2015-04-17 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.49 Å) | | Cite: | Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG.
Chem.Biol., 22, 2015
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4ZDJ
 | | Crystal structure of the M. tuberculosis CTP synthase PyrG in complex with two UTP molecules | | Descriptor: | CTP synthase, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Bellinzoni, M, Barilone, N, Alzari, P.M. | | Deposit date: | 2015-04-17 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG.
Chem.Biol., 22, 2015
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6ZA4
 | | M. tuberculosis salicylate synthase MbtI in complex with 5-(3-cyanophenyl)furan-2-carboxylate | | Descriptor: | 5-(3-cyanophenyl)furan-2-carboxylic acid, CHLORIDE ION, Salicylate synthase | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2020-06-04 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.092 Å) | | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
J.Med.Chem., 63, 2020
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6ZA6
 | | M. tuberculosis salicylate synthase MbtI in complex with Ba2+ | | Descriptor: | BARIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2020-06-04 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
J.Med.Chem., 63, 2020
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6ZA5
 | | M. tuberculosis salicylate synthase MbtI in complex with salicylate and Mg2+ | | Descriptor: | 2-HYDROXYBENZOIC ACID, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2020-06-04 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.109 Å) | | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
J.Med.Chem., 63, 2020
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4ZDI
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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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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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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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4IQT
 | | Tdt core in complex with inhibitor 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid | | Descriptor: | 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid, DNA nucleotidylexotransferase | | Authors: | Gouge, J, Delarue, M. | | Deposit date: | 2013-01-13 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target.
J.Med.Chem., 56, 2013
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4IQU
 | | Tdt core in complex with inhibitor (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid | | Descriptor: | (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid, DNA nucleotidylexotransferase, SODIUM ION | | Authors: | Gouge, J, Delarue, M. | | Deposit date: | 2013-01-13 | | Release date: | 2013-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target.
J.Med.Chem., 56, 2013
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4IQV
 | | Tdt core in complex with inhibitor 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid and ssDNA | | Descriptor: | 5'-D(*GP*CP*CP*G)-3', 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid, DNA nucleotidylexotransferase, ... | | Authors: | Gouge, J, Delarue, M. | | Deposit date: | 2013-01-13 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target.
J.Med.Chem., 56, 2013
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4IQW
 | | Tdt core in complex with inhibitor (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid and ssDNA | | Descriptor: | (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid, 5'-D(*GP*CP*CP*G)-3', DNA nucleotidylexotransferase, ... | | Authors: | Gouge, J, Delarue, M. | | Deposit date: | 2013-01-13 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target.
J.Med.Chem., 56, 2013
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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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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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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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6CH1
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6CH3
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6CH2
 | | Crystal structure of the cytoplasmic domain of FlhA and FliT-FliD complex | | Descriptor: | Flagellar biosynthesis protein FlhA, Flagellar hook-associated protein 2,Flagellar protein FliT, GLYCEROL | | Authors: | Xing, Q, Shi, K, Kalodimos, C.G. | | Deposit date: | 2018-02-21 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structures of chaperone-substrate complexes docked onto the export gate in a type III secretion system.
Nat Commun, 9, 2018
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