6ZV7
| Crystal Structure of Thrombin in complex with compound42b | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-24 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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7A04
| Structure of human CKa1 in complex with compound b | Descriptor: | 1,2-ETHANEDIOL, 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium, Choline kinase alpha | Authors: | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | Deposit date: | 2020-08-06 | Release date: | 2020-09-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism. Eur.J.Med.Chem., 207, 2020
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8AX0
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8AX1
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6ZO0
| 2.23 A resolution 3,4-dimethylcatechol (3,4-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2020-07-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZNY
| 1.50 A resolution 3-methylcatechol (3-methylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2020-07-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZO2
| 1.65 A resolution 4,5-dimethylcatechol (4,5-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2020-07-07 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl., 60, 2021
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8F5U
| Rabbit muscle pyruvate kinase in complex with magnesium, potassium and pyruvate | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | Authors: | Holyoak, T, Fenton, A.W. | Deposit date: | 2022-11-15 | Release date: | 2023-05-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes. Database (Oxford), 2023, 2023
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6Y3R
| 14-3-3 Sigma in complex with phosphorylated (Thr391) Gab2 peptide | Descriptor: | 14-3-3 protein sigma, Chain P, MAGNESIUM ION | Authors: | Ballone, A, Lau, R.A, Zweipfenning, F.P.A, Ottmann, C. | Deposit date: | 2020-02-18 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A new soaking procedure for X-ray crystallographic structural determination of protein-peptide complexes. Acta Crystallogr.,Sect.F, 76, 2020
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8F5T
| Rabbit muscle pyruvate kinase in complex with sodium and magnesium | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, MAGNESIUM ION, ... | Authors: | Holyoak, T, Fenton, A.W. | Deposit date: | 2022-11-15 | Release date: | 2023-05-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes. Database (Oxford), 2023, 2023
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8F6M
| Complex of Rabbit muscle pyruvate kinase with ADP and the phosphonate analogue of PEP mimicking the Michaelis complex. | Descriptor: | (E)-2-METHYL-3-PHOSPHONOACRYLATE, ADENOSINE-5'-DIPHOSPHATE, ALANINE, ... | Authors: | Holyoak, T, Fenton, A.W. | Deposit date: | 2022-11-16 | Release date: | 2023-05-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes. Database (Oxford), 2023, 2023
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6Y3O
| 14-3-3 Sigma in complex with phosphorylated CAMKK2 peptide | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, CAMKK2, ... | Authors: | Ballone, A, Lau, R.A, Zweipfenning, F.P.A, Ottmann, C. | Deposit date: | 2020-02-18 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A new soaking procedure for X-ray crystallographic structural determination of protein-peptide complexes. Acta Crystallogr.,Sect.F, 76, 2020
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5XMT
| Plasmodium vivax SHMT bound with PLP-glycine and GS380 | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | Deposit date: | 2017-05-16 | Release date: | 2017-11-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs Chemistry, 23, 2017
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8BOC
| Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 19 | Descriptor: | Ephrin type-A receptor 2, ~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | Authors: | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | Deposit date: | 2022-11-15 | Release date: | 2023-11-29 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor. Chemistry, 29, 2023
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6YAP
| Crystal structure of ZmCKO4a in complex with inhibitor 1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea | Descriptor: | 1,2-ETHANEDIOL, 1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea, Cytokinin dehydrogenase 4, ... | Authors: | Kopecny, D, Briozzo, P, Morera, S. | Deposit date: | 2020-03-12 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Diphenylurea-derived cytokinin oxidase/dehydrogenase inhibitors for biotechnology and agriculture. J.Exp.Bot., 72, 2021
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5XMU
| Plasmodium vivax SHMT bound with PLP-glycine and GS363 | Descriptor: | (4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | Deposit date: | 2017-05-16 | Release date: | 2017-11-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs Chemistry, 23, 2017
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5XP7
| C-Src in complex with ATP-CHCl | Descriptor: | GLYCEROL, MAGNESIUM ION, Proto-oncogene tyrosine-protein kinase Src, ... | Authors: | Guo, M, Dai, S, Duan, Y, Chen, L, Chen, Y. | Deposit date: | 2017-06-01 | Release date: | 2017-09-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.012 Å) | Cite: | Remarkably Stereospecific Utilization of ATP alpha , beta-Halomethylene Analogues by Protein Kinases. J. Am. Chem. Soc., 139, 2017
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6Y8Z
| Structure of Baltic Herring (Clupea Harengus) Phosphoglucomutase 5 (PGM5) | Descriptor: | ACETATE ION, CALCIUM ION, GLYCEROL, ... | Authors: | Gustafsson, R, Eckhard, U, Selmer, M. | Deposit date: | 2020-03-06 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure and Characterization of Phosphoglucomutase 5 from Atlantic and Baltic Herring-An Inactive Enzyme with Intact Substrate Binding. Biomolecules, 10, 2020
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6YBR
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8EHG
| Rabbit muscle aldolase determined using single-particle cryo-EM with Apollo camera. | Descriptor: | Fructose-bisphosphate aldolase A | Authors: | Peng, R, Fu, X, Mendez, J.H, Randolph, P.H, Bammes, B, Stagg, S.M. | Deposit date: | 2022-09-14 | Release date: | 2022-12-21 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.24 Å) | Cite: | Characterizing the resolution and throughput of the Apollo direct electron detector. J Struct Biol X, 7, 2023
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8B7H
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8EMQ
| Mouse apoferritin heavy chain with zinc determined using single-particle cryo-EM with Apollo camera. | Descriptor: | FE (III) ION, Ferritin heavy chain, N-terminally processed, ... | Authors: | Peng, R, Fu, X, Mendez, J.H, Randolph, P.H, Bammes, B, Stagg, S.M. | Deposit date: | 2022-09-28 | Release date: | 2022-12-21 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (1.66 Å) | Cite: | Characterizing the resolution and throughput of the Apollo direct electron detector. J Struct Biol X, 7, 2023
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8EN7
| Mouse apoferritin heavy chain without zinc determined using single-particle cryo-EM with Apollo camera. | Descriptor: | FE (III) ION, Ferritin heavy chain, N-terminally processed | Authors: | Peng, R, Fu, X, Mendez, J.H, Randolph, P.H, Bammes, B, Stagg, S.M. | Deposit date: | 2022-09-28 | Release date: | 2022-12-21 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (1.68 Å) | Cite: | Characterizing the resolution and throughput of the Apollo direct electron detector. J Struct Biol X, 7, 2023
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7RAN
| 5-HT2AR bound to a novel agonist in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM) | Descriptor: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium, 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), ... | Authors: | Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G. | Deposit date: | 2021-07-02 | Release date: | 2022-07-06 | Last modified: | 2022-11-02 | Method: | ELECTRON MICROSCOPY (3.45 Å) | Cite: | Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity. Nature, 610, 2022
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7ZQ0
| Room temperature SSX structure of GH11 xylanase from Nectria haematococca (1000 frames) | Descriptor: | Endo-1,4-beta-xylanase | Authors: | Oberthuer, D, Andaleeb, H, Betzel, C, Perbandt, M, Yefanov, O, Zielinski, K. | Deposit date: | 2022-04-29 | Release date: | 2022-11-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive. Iucrj, 9, 2022
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