6RZR
 
 | | Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed imipenem | | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | | Deposit date: | 2019-06-13 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase.
Antimicrob.Agents Chemother., 64, 2020
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6SPT
 | | High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity | | Descriptor: | 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Napolitano, V, Dawidowski, M, Kalel, V.C, Fino, R, Emmanouilidis, L, Lenhart, D, Ostertag, M, Kaiser, M, Kolonko, M, Schilebs, W, Maser, P, Tetko, I, Hadian, K, Plettenburg, O, Erdmann, R, Sattler, M, Popowicz, G.M, Dubin, G. | | Deposit date: | 2019-09-02 | | Release date: | 2020-01-01 | | Last modified: | 2020-02-05 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity.
J.Med.Chem., 63, 2020
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1ZFI
 | | Solution structure of the leech carboxypeptidase inhibitor | | Descriptor: | Metallocarboxypeptidase inhibitor | | Authors: | Arolas, J.L, D'Silva, L, Popowicz, G.M, Aviles, F.X, Holak, T.A, Ventura, S. | | Deposit date: | 2005-04-20 | | Release date: | 2005-09-13 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | NMR structural characterization and computational predictions of the major intermediate in oxidative folding of leech carboxypeptidase inhibitor
STRUCTURE, 13, 2005
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1ZLI
 | | Crystal structure of the tick carboxypeptidase inhibitor in complex with human carboxypeptidase B | | Descriptor: | Carboxypeptidase B, ZINC ION, carboxypeptidase inhibitor | | Authors: | Arolas, J.L, Popowicz, G.M, Lorenzo, J, Sommerhoff, C.P, Huber, R, Aviles, F.X, Holak, T.A. | | Deposit date: | 2005-05-06 | | Release date: | 2005-07-05 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | The Three-Dimensional Structures of Tick Carboxypeptidase Inhibitor in Complex with A/B Carboxypeptidases Reveal a Novel Double-headed Binding Mode
J.Mol.Biol., 350, 2005
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1ZFL
 | | Solution structure of III-A, the major intermediate in the oxidative folding of leech carboxypeptidase inhibitor | | Descriptor: | Metallocarboxypeptidase inhibitor | | Authors: | Arolas, J.L, D'Silva, L, Popowicz, G.M, Aviles, F.X, Holak, T.A, Ventura, S. | | Deposit date: | 2005-04-20 | | Release date: | 2005-09-13 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | NMR structural characterization and computational predictions of the major intermediate in oxidative folding of leech carboxypeptidase inhibitor
STRUCTURE, 13, 2005
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1ZLH
 | | Crystal structure of the tick carboxypeptidase inhibitor in complex with bovine carboxypeptidase A | | Descriptor: | Carboxypeptidase A1, ZINC ION, carboxypeptidase inhibitor | | Authors: | Arolas, J.L, Popowicz, G.M, Lorenzo, J, Sommerhoff, C.P, Huber, R, Aviles, F.X, Holak, T.A. | | Deposit date: | 2005-05-06 | | Release date: | 2005-07-05 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Three-Dimensional Structures of Tick Carboxypeptidase Inhibitor in Complex with A/B Carboxypeptidases Reveal a Novel Double-headed Binding Mode
J.Mol.Biol., 350, 2005
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1YZ5
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2DSQ
 | | Structural Basis for the Inhibition of Insulin-like Growth Factors by IGF Binding Proteins | | Descriptor: | Insulin-like growth factor IB, Insulin-like growth factor-binding protein 1, Insulin-like growth factor-binding protein 4 | | Authors: | Sitar, T, Popowicz, G.M, Siwanowicz, I, Huber, R, Holak, T.A. | | Deposit date: | 2006-07-05 | | Release date: | 2006-08-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for the inhibition of insulin-like growth factors by insulin-like growth factor-binding proteins.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2DSP
 | | Structural Basis for the Inhibition of Insulin-like Growth Factors by IGF Binding Proteins | | Descriptor: | Insulin-like growth factor IB, Insulin-like growth factor-binding protein 4 | | Authors: | Sitar, T, Popowicz, G.M, Siwanowicz, I, Huber, R, Holak, T.A. | | Deposit date: | 2006-07-05 | | Release date: | 2006-08-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the inhibition of insulin-like growth factors by insulin-like growth factor-binding proteins.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2DSR
 | | Structural Basis for the Inhibition of Insulin-like Growth Factors by IGF Binding Proteins | | Descriptor: | Insulin-like growth factor IB, Insulin-like growth factor-binding protein 4 | | Authors: | Sitar, T, Popowicz, G.M, Siwanowicz, I, Huber, R, Holak, T.A. | | Deposit date: | 2006-07-05 | | Release date: | 2006-08-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for the inhibition of insulin-like growth factors by insulin-like growth factor-binding proteins.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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8BW5
 | | X-ray structure of the complex between human alpha thrombin and the duplex/quadruplex aptamer M08s-1_41mer | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, M08s-1_41mer, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Troisi, R, Napolitano, V, Sica, F. | | Deposit date: | 2022-12-06 | | Release date: | 2023-07-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Steric hindrance and structural flexibility shape the functional properties of a guanine-rich oligonucleotide.
Nucleic Acids Res., 51, 2023
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9EWM
 | | Mpro from SARS-CoV-2 with R4Q R298Q double mutations | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Chykunova, Y, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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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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5CH8
 | | Crystal structure of MDLA N225Q mutant form Penicillium cyclopium | | Descriptor: | CHLORIDE ION, GLYCEROL, Mono- and diacylglycerol lipase, ... | | Authors: | Xu, J, Xu, H, Hou, S, Liu, J. | | Deposit date: | 2015-07-10 | | Release date: | 2016-04-20 | | Last modified: | 2017-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Lipase-Driven Epoxidation Is A Two-Stage Synergistic Process
ChemistrySelect, 4, 2016
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5MMC
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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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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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6ZFW
 | | X-ray structure of the soluble N-terminal domain of T. cruzi PEX-14 | | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, GLYCEROL, ... | | Authors: | Softley, C.A, Ostertag, M.O, Sattler, M, Popowicz, G.P. | | Deposit date: | 2020-06-18 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data.
Chem.Commun.(Camb.), 56, 2020
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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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7Q51
 | | yeast Gid10 bound to a Phe/N-peptide | | Descriptor: | CHLORIDE ION, FWLPANLW peptide, Uncharacterized protein YGR066C | | Authors: | Chrustowicz, J, Sherpa, D, Prabu, J.R, Schulman, B.A. | | Deposit date: | 2021-11-02 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Multifaceted N-Degron Recognition and Ubiquitylation by GID/CTLH E3 Ligases.
J.Mol.Biol., 434, 2022
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7Q50
 | | human Gid4 bound to a Phe/N-peptide | | Descriptor: | FDVSWFMG peptide, Glucose-induced degradation protein 4 homolog | | Authors: | Chrustowicz, J, Sherpa, D, Loke, M.S, Prabu, J.R, Schulman, B.A. | | Deposit date: | 2021-11-02 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Multifaceted N-Degron Recognition and Ubiquitylation by GID/CTLH E3 Ligases.
J.Mol.Biol., 434, 2022
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7Q4Y
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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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