7UF3
 
 | | RibB from Vibrio cholera bound with L-xylulose-5-phosphate (L-Xy5P) and manganese | | Descriptor: | 3,4-dihydroxy-2-butanone 4-phosphate synthase, L-xylulose-5-phosphate, MANGANESE (II) ION | | Authors: | Kenjic, N, Meneely, K.M, Lamb, A.L. | | Deposit date: | 2022-03-22 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evidence for the Chemical Mechanism of RibB (3,4-Dihydroxy-2-butanone 4-phosphate Synthase) of Riboflavin Biosynthesis.
J.Am.Chem.Soc., 144, 2022
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7TZ4
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7TYB
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6PBM
 | | Pseudopaline Dehydrogenase with NADP+ bound | | Descriptor: | 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pseudopaline Dehydrogenase | | Authors: | McFarlane, J.S, Lamb, A.L. | | Deposit date: | 2019-06-14 | | Release date: | 2019-10-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Staphylopine and pseudopaline dehydrogenase from bacterial pathogens catalyze reversible reactions and produce stereospecific metallophores.
J.Biol.Chem., 294, 2019
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6ZZ6
 | | Cryo-EM structure of S.cerevisiae cohesin-Scc2-DNA complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (34-MER), MAGNESIUM ION, ... | | Authors: | Lee, B.-G, Gonzalez Llamazares, A, Collier, J, Nasmyth, K.A, Lowe, J. | | Deposit date: | 2020-08-04 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Transport of DNA within cohesin involves clamping on top of engaged heads by Scc2 and entrapment within the ring by Scc3.
Elife, 9, 2020
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7UEH
 | | Pyruvate kinase from Zymomonas mobilis | | Descriptor: | GLYCEROL, PHOSPHATE ION, Pyruvate kinase | | Authors: | McFarlane, J.S, Meneely, K.M, Lamb, A.L. | | Deposit date: | 2022-03-21 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The 2.4 angstrom structure of Zymomonas mobilis pyruvate kinase: Implications for stability and regulation.
Arch.Biochem.Biophys., 744, 2023
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6U4S
 | | wild type cysteine dioxygenase | | Descriptor: | Cysteine dioxygenase type 1, FE (III) ION | | Authors: | Meneely, K.M, Chilton, A.S, Forbes, D.L, Ellis, H.R, Lamb, A.L. | | Deposit date: | 2019-08-26 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The 3-His Metal Coordination Site Promotes the Coupling of Oxygen Activation to Cysteine Oxidation in Cysteine Dioxygenase.
Biochemistry, 59, 2020
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6NN4
 | | The structure of human liver pyruvate kinase, hLPYK-D499N, in complex with Fru-1,6-BP | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, PHOSPHOENOLPYRUVATE, ... | | Authors: | McFarlane, J.S, Ronnebaum, T.A, Meneely, K.M, Fenton, A.W, Lamb, A.L. | | Deposit date: | 2019-01-14 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Changes in the allosteric site of human liver pyruvate kinase upon activator binding include the breakage of an intersubunit cation-pi bond.
Acta Crystallogr.,Sect.F, 75, 2019
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7ZW8
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7ZY6
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6TPE
 | | Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity | | Descriptor: | 2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | | Authors: | Hansen, B.B, Jepsen, T.H, Larsen, M, Sindet, R, Vifian, T, Burhardt, M.N, Larsen, J, Seitzberg, J.G, Carnerup, M.A, Jerre, A, Molck, C, Rai, S, Nasipireddy, V.R, Jestel, A, Lammens, A, Ritzen, A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-06-10 | | Last modified: | 2020-07-22 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity.
J.Med.Chem., 63, 2020
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8AW1
 | | c-MET Y1235D mutant in complex with Tepotinib | | Descriptor: | 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile, Hepatocyte growth factor receptor | | Authors: | Graedler, U, Lammens, A. | | Deposit date: | 2022-08-29 | | Release date: | 2023-09-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Biophysical and structural characterization of the impacts of MET phosphorylation on tepotinib binding.
J.Biol.Chem., 299, 2023
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6PBN
 | | Pseudopaline Dehydrogenase with (R)-Pseudopaline Soaked 1 hour | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, N-[(3S)-3-amino-3-carboxypropyl]-L-histidine, ... | | Authors: | McFarlane, J.S, Lamb, A.L. | | Deposit date: | 2019-06-14 | | Release date: | 2019-10-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Staphylopine and pseudopaline dehydrogenase from bacterial pathogens catalyze reversible reactions and produce stereospecific metallophores.
J.Biol.Chem., 294, 2019
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6PBP
 | | Pseudopaline Dehydrogenase with (S)-Pseudopaline Soaked 1 hour | | Descriptor: | 1,2-ETHANEDIOL, N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | McFarlane, J.S, Lamb, A.L. | | Deposit date: | 2019-06-14 | | Release date: | 2019-10-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Staphylopine and pseudopaline dehydrogenase from bacterial pathogens catalyze reversible reactions and produce stereospecific metallophores.
J.Biol.Chem., 294, 2019
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7L5O
 | | Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK | | Descriptor: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Bradshaw, J.M, Brameld, K.A, Mrosek, M, Lammens, A, Blaesse, M. | | Deposit date: | 2020-12-22 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
To Be Published
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2ZD2
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6NN5
 | | The structure of human liver pyruvate kinase, hLPYK-W527H | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Pyruvate kinase PKLR | | Authors: | McFarlane, J.S, Ronnebaum, T.A, Meneely, K.M, Fenton, A.W, Lamb, A.L. | | Deposit date: | 2019-01-14 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.256 Å) | | Cite: | Changes in the allosteric site of human liver pyruvate kinase upon activator binding include the breakage of an intersubunit cation-pi bond.
Acta Crystallogr.,Sect.F, 75, 2019
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6HZV
 | | HUMAN JAK3 IN COMPLEX WITH LASW959 PROTEIN IN COMPLEX WITH LIGAND | | Descriptor: | 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile, Tyrosine-protein kinase JAK3 | | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases.
J.Med.Chem., 62, 2019
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6HZU
 | | HUMAN JAK1 IN COMPLEX WITH LASW1393 | | Descriptor: | 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases.
J.Med.Chem., 62, 2019
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6X5Y
 | | IDO1 in complex with compound 4 | | Descriptor: | 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A, Lammens, A. | | Deposit date: | 2020-05-27 | | Release date: | 2021-06-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors
To Be Published
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6GZH
 | | Crystal Structure of Human CDK9/cyclinT1 with A86 | | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, GLYCEROL, ... | | Authors: | Ben-neriah, Y, Venkatachalam, A, Minzel, W, Fink, A, Snir-Alkalay, I, Vacca, J. | | Deposit date: | 2018-07-04 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models.
Cell, 175, 2018
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6GZM
 | | Crystal Structure of Human CKIdelta with A86 | | Descriptor: | CITRIC ACID, Casein kinase I isoform delta, GLYCEROL, ... | | Authors: | Ben-neriah, Y, Venkatachalam, A, Minzel, W, Fink, A, Snir-Alkalay, I, Vacca, J. | | Deposit date: | 2018-07-04 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models.
Cell, 175, 2018
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4M28
 | | UDP-Glucose Pyrophosphorylase from Leishmania major in complex with UTP analog dUpCpp | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine, UDP-glucose pyrophosphorylase | | Authors: | Fuehring, J.I, Routier, F.H, Lamerz, A.-C, Baruch, P, Gerardy-Schahn, R, Fedorov, R. | | Deposit date: | 2013-08-05 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Catalytic mechanism and allosteric regulation of UDP-glucose pyrophosphorylase from Leishmania major
ACS CATALYSIS, 3, 2013
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6GZD
 | | Crystal structure of Human CSNK1A1 with A86 | | Descriptor: | 1,2-ETHANEDIOL, 3,3',3''-phosphanetriyltripropanoic acid, Casein kinase I isoform alpha, ... | | Authors: | Ben-Neriah, Y, Venkatachalam, A, Minzel, W, Fink, A, Snir-Alkalay, I, Vacca, J. | | Deposit date: | 2018-07-03 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models.
Cell, 175, 2018
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4Z1X
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