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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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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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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6R79
 | | Structure of IMP-13 metallo-beta-lactamase in apo form (loop open) | | Descriptor: | BETA-MERCAPTOETHANOL, Beta-lactamase, GLYCEROL, ... | | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | | Deposit date: | 2019-03-28 | | 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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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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6R78
 | | Structure of IMP-13 metallo-beta-lactamase in apo form (loop closed) | | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, Beta-lactamase, ... | | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | | Deposit date: | 2019-03-28 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase.
Antimicrob.Agents Chemother., 64, 2020
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8CHW
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8CHT
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8CHV
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8CHU
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6RZS
 | | Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed ertapenem | | Descriptor: | Beta-lactamase, ZINC ION, hydrolysed ertapenem | | 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 (2.2 Å) | | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase.
Antimicrob.Agents Chemother., 64, 2020
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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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6S0H
 | | Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed doripenem | | Descriptor: | (2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | | Deposit date: | 2019-06-14 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase.
Antimicrob.Agents Chemother., 64, 2020
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4MSK
 | | Co-crystal structure of tankyrase 1 with compound 34 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-18 | | Release date: | 2013-12-25 | | Last modified: | 2014-02-05 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4MT9
 | | Co-crystal structure of tankyrase 1 with compound 49 | | Descriptor: | N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-19 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4HGT
 | | Crystal structure of ck1d with compound 13 | | Descriptor: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform delta | | Authors: | Huang, X. | | Deposit date: | 2012-10-08 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
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4HGL
 | | Crystal structure of ck1g3 with compound 1 | | Descriptor: | 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2012-10-08 | | Release date: | 2012-11-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
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4MSG
 | | Crystal structure of tankyrase 1 with compound 22 | | Descriptor: | 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-09-18 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4K4E
 | | Co-crystal structure of tnks1 with compound 52 [N~2-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide] | | Descriptor: | N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-04-12 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4K4F
 | | Co-crystal structure of TNKS1 with compound 18 [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide] | | Descriptor: | 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X, Bregman, H, Wilson, C, DiMauro, E, Gunaydin, H. | | Deposit date: | 2013-04-12 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4N4V
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4N3R
 | | Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide) | | Descriptor: | 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide, Tankyrase-1, ZINC ION | | Authors: | Huang, X. | | Deposit date: | 2013-10-07 | | Release date: | 2013-12-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
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4N4T
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