1OH1
 
 | | Solution structure of staphostatin A form Staphylococcus aureus confirms the discovery of a novel class of cysteine proteinase inhibitors. | | Descriptor: | STAPHOSTATIN A | | Authors: | Dubin, G, Popowicz, G, Krajewski, M, Stec, J, Bochtler, M, Potempa, J, Dubin, A, Holak, T.A. | | Deposit date: | 2003-05-21 | | Release date: | 2003-11-20 | | Last modified: | 2011-07-13 | | Method: | SOLUTION NMR | | Cite: | A Novel Class of Cysteine Protease Inhibitors: Solution Structure of Staphostatin a from Staphylococcus Aureus
Biochemistry, 42, 2003
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5OML
 | | Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules to investigate the water envelope | | Descriptor: | (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid, BETA-MERCAPTOETHANOL, Peroxin 14, ... | | Authors: | Ratkova, E.L, Dawidowski, M, Napolitano, V, Dubin, G, Fino, R, Popowicz, G, Sattler, M, Tetko, I.V. | | Deposit date: | 2017-08-01 | | Release date: | 2019-03-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules to investigate the water envelope
To Be Published
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5BPK
 | | Varying binding modes of inhibitors and structural differences in the binding pockets of different gamma-glutamyltranspeptidases | | Descriptor: | (2S)-amino[(5S)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid, 1,2-ETHANEDIOL, Gamma-glutamyltranspeptidase (Ggt) | | Authors: | Bolz, C, Bach, N.C, Meyer, H, Mueller, G, Dawidowski, M, Popowicz, G, Sieber, S.A, Skerra, A, Gerhard, M. | | Deposit date: | 2015-05-28 | | Release date: | 2016-05-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Varying binding modes of inhibitors and structural differences in the binding pockets of different gamma-glutamyltranspeptidases
To Be Published
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4JA7
 | | Rat PP5 co-crystallized with P5SA-2 | | Descriptor: | MAGNESIUM ION, Serine/threonine-protein phosphatase 5 | | Authors: | Haslbeck, V, Helmuth, M, Alte, F, Popowicz, G, Schmidt, W, Weiwad, M, Fischer, G, Gemmecker, G, Sattler, M, Striggow, F, Groll, M, Richter, K. | | Deposit date: | 2013-02-18 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selective activators of protein phosphatase 5 target the auto-inhibitory mechanism.
Biosci.Rep., 35, 2015
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4JA9
 | | Rat PP5 apo | | Descriptor: | MAGNESIUM ION, Serine/threonine-protein phosphatase 5 | | Authors: | Haslbeck, V, Helmuth, M, Alte, F, Popowicz, G, Schmidt, W, Weiwad, M, Fischer, G, Gemmecker, G, Sattler, M, Striggow, F, Groll, M, Richter, K. | | Deposit date: | 2013-02-18 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Selective activators of protein phosphatase 5 target the auto-inhibitory mechanism.
Biosci.Rep., 35, 2015
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4K1T
 | | Gly-Ser-SplB protease from Staphylococcus aureus at 1.60 A resolution | | Descriptor: | CHLORIDE ION, SULFATE ION, Serine protease SplB, ... | | Authors: | Zdzalik, M, Pustelny, K, Stec-Niemczyk, J, Cichon, P, Czarna, A, Popowicz, G, Drag, M, Wladyka, B, Potempa, J, Dubin, A, Dubin, G. | | Deposit date: | 2013-04-05 | | Release date: | 2014-04-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Staphylococcal SplB Serine Protease Utilizes a Novel Molecular Mechanism of Activation.
J.Biol.Chem., 289, 2014
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4K1S
 | | Gly-Ser-SplB protease from Staphylococcus aureus at 1.96 A resolution | | Descriptor: | Serine protease SplB | | Authors: | Zdzalik, M, Pustelny, K, Stec-Niemczyk, J, Cichon, P, Czarna, A, Popowicz, G, Drag, M, Wladyka, B, Potempa, J, Dubin, A, Dubin, G. | | Deposit date: | 2013-04-05 | | Release date: | 2014-04-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Staphylococcal SplB Serine Protease Utilizes a Novel Molecular Mechanism of Activation.
J.Biol.Chem., 289, 2014
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6RT2
 | | Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules designed to investigate the water envelope | | Descriptor: | (3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid, BETA-MERCAPTOETHANOL, Peroxin 14, ... | | Authors: | Napolitano, V, Ratkova, E.L, Dawidowski, M, Dubin, G, Fino, R, Popowicz, G, Sattler, M, Tetko, I.V. | | Deposit date: | 2019-05-22 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Water envelope has a critical impact on the design of protein-protein interaction inhibitors.
Chem.Commun.(Camb.), 56, 2020
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6R8G
 | | Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with 4-(3,4-difluorophenyl)thiazol-2-amine | | Descriptor: | 4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine, Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M. | | Deposit date: | 2019-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Fragment-Based Approach Identifies an Allosteric Pocket that Impacts Malate Dehydrogenase Activity
Commun Biol, 2021
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3UFA
 | | Crystal structure of the staphylococcal serine protease SplA in complex with a specific phosphonate inhibitor | | Descriptor: | CHLORIDE ION, N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide, Serine protease splA | | Authors: | Zdzalik, M, Pietrusewicz, E, Pustelny, K, Stec-Niemczyk, J, Popowicz, G.M, Potempa, J, Oleksyszyn, J, Dubin, G. | | Deposit date: | 2011-10-31 | | Release date: | 2013-01-23 | | Last modified: | 2014-03-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development and binding characteristics of phosphonate inhibitors of SplA protease from Staphylococcus aureus.
Protein Sci., 23, 2014
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4MVN
 | | Crystal structure of the staphylococcal serine protease SplA in complex with a specific phosphonate inhibitor | | Descriptor: | Serine protease splA, [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid | | Authors: | Zdzalik, M, Burchacka, E, Niemczyk, J.S, Pustelny, K, Popowicz, G.M, Wladyka, B, Dubin, A, Potempa, J, Sienczyk, M, Dubin, G, Oleksyszyn, J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-01-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development and binding characteristics of phosphonate inhibitors of SplA protease from Staphylococcus aureus.
Protein Sci., 23, 2014
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7R2V
 | | Structure of nsp14 from SARS-CoV-2 in complex with SAH | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Proofreading exoribonuclease nsp14, ... | | Authors: | Czarna, A, Plewka, J, Kresik, L, Matsuda, A, Abdulkarim, K, Robinson, C, OByrne, S, Cunningham, F, Georgiou, I, Pachota, M, Popowicz, G.M, Wyatt, P.G, Dubin, G, Pyrc, K. | | Deposit date: | 2022-02-06 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Refolding of lid subdomain of SARS-CoV-2 nsp14 upon nsp10 interaction releases exonuclease activity.
Structure, 30, 2022
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7Z1G
 | | Crystal structure of nonphosphorylated (Tyr216) GSK3b in complex with CX-4945 | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Glycogen synthase kinase-3 beta, IMIDAZOLE, ... | | Authors: | Grygier, P, Pustelny, K, Dubin, G, Czarna, A. | | Deposit date: | 2022-02-24 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal structure of nonphosphorylated (Tyr216) GSK3b kinase in complex with CX-4945
To Be Published
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7Z1F
 | | Crystal structure of GSK3b in complex with CX-4945 | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Glycogen synthase kinase-3 beta, IMIDAZOLE, ... | | Authors: | Grygier, P, Pustelny, K, Dubin, G, Czarna, A. | | Deposit date: | 2022-02-24 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of phosphorylated (Tyr216) GSK3b kinase in complex with CX-4945
To Be Published
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7Z5N
 | | Crystal structure of DYRK1A in complex with CX-4945 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pustelny, K, Grygier, P, Golik, P, Dubin, G, Czarna, A. | | Deposit date: | 2022-03-09 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Crystal structure DYRK1A in complex with CX-4945
To Be Published
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4MDN
 | | Structure of a novel submicromolar MDM2 inhibitor | | Descriptor: | 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Bista, M, Popowicz, G, Holak, T.A. | | Deposit date: | 2013-08-23 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Transient Protein States in Designing Inhibitors of the MDM2-p53 Interaction.
Structure, 21, 2013
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4MDQ
 | | Structure of a novel submicromolar MDM2 inhibitor | | Descriptor: | 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Bista, M, Popowicz, G, Holak, T.A. | | Deposit date: | 2013-08-23 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.119 Å) | | Cite: | Transient Protein States in Designing Inhibitors of the MDM2-p53 Interaction.
Structure, 21, 2013
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6R73
 | | Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed meropenem | | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Beta-lactamase, ZINC ION | | Authors: | Softley, C.A, Zak, K, Kolonko, M, Sattler, M, Popowicz, G. | | Deposit date: | 2019-03-28 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase.
Antimicrob.Agents Chemother., 64, 2020
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6Y91
 | | Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with NADH | | Descriptor: | Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M. | | Deposit date: | 2020-03-06 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity.
Commun Biol, 4, 2021
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