1GG8
 
 | | DESIGN OF INHIBITORS OF GLYCOGEN PHOSPHORYLASE: A STUDY OF ALPHA-AND BETA-C-GLUCOSIDES AND 1-THIO-BETA-D-GLUCOSE COMPOUNDS | | Descriptor: | ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE, INOSINIC ACID, PROTEIN (GLYCOGEN PHOSPHORYLASE), ... | | Authors: | Watson, K.A, Mitchell, E.P, Johnson, L.N, Son, J.C, Bichard, C.J, Orchard, M.G, Fleet, G.W, Oikonomakos, N.G, Leonidas, D.D, Kontou, M, Papageorgiou, A.C. | | Deposit date: | 2000-07-30 | | Release date: | 2000-08-23 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Design of inhibitors of glycogen phosphorylase: a study of alpha- and beta-C-glucosides and 1-thio-beta-D-glucose compounds.
Biochemistry, 33, 1994
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6Z9I
 | | Escherichia coli D-2-deoxyribose-5-phosphate aldolase - N21K mutant complex with reaction products | | Descriptor: | 1,2-ETHANEDIOL, Deoxyribose-phosphate aldolase, GLYCERALDEHYDE-3-PHOSPHATE, ... | | Authors: | Paakkonen, J, Hakulinen, N, Rouvinen, J. | | Deposit date: | 2020-06-04 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Substrate specificity of 2-deoxy-D-ribose 5-phosphate aldolase (DERA) assessed by different protein engineering and machine learning methods.
Appl.Microbiol.Biotechnol., 104, 2020
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7BWM
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6Z27
 | | Photosynthetic Reaction Center From Rhodobacter Sphaeroides strain RV LCP crystallization | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1,2-ETHANEDIOL, BACTERIOCHLOROPHYLL A, ... | | Authors: | Gabdulkhakov, A.G, Fufina, T.Y, Vasilieva, L.G, Betzel, C, Selikhanov, G.K. | | Deposit date: | 2020-05-15 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel approaches for the lipid sponge phase crystallization of the Rhodobacter sphaeroides photosynthetic reaction center.
Iucrj, 7, 2020
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1FXJ
 | | CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, UDP-N-ACETYLGLUCOSAMINE PYROPHOSPHORYLASE | | Authors: | Brown, K, Pompeo, F, Dixon, S, Mengin-Lecreulx, D, Cambillau, C, Bourne, Y. | | Deposit date: | 2000-09-26 | | Release date: | 2000-10-18 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of the bifunctional N-acetylglucosamine 1-phosphate uridyltransferase from Escherichia coli: a paradigm for the related pyrophosphorylase superfamily.
EMBO J., 18, 1999
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7A1U
 | | Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, FUSIDIC ACID, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-08-14 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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1FTY
 | | STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN | | Descriptor: | 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-3-METHYL-6-OXA-1,3-DIAZA-SPIRO[4.5]DECANE-2,4-DIONE, GLYCOGEN PHOSPHORYLASE, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Watson, K.A, Tsitsanou, K.E, Gregoriou, M, Zographos, S.E, Skamnaki, V.T, Oikonomakos, N.G, Fleet, G.W, Johnson, L.N. | | Deposit date: | 2000-09-13 | | Release date: | 2000-10-04 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase.
Proteins, 61, 2005
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6ZUH
 | | Crystal Structure of Thrombin in complex with compound17 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin-2, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-22 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 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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6ZUW
 | | Crystal Structure of Thrombin in complex with compound40 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 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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6XF2
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6XIH
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7A06
 | | Structure of human CKa1 in complex with compound o | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, 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 (1.8 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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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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6XJK
 | | JAK2 JH2 in complex with JAK067 | | Descriptor: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2020-06-24 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.023508 Å) | | Cite: | Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms.
J Chem Theory Comput, 16, 2020
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5YKI
 | | Crystal structure of the engineered nine-repeat PUF domain in complex with cognate 9nt-RNA | | Descriptor: | Pumilio homolog 1, RNA (5'-R(*UP*GP*UP*UP*GP*UP*AP*UP*A)-3') | | Authors: | Zhao, Y.Y, Wang, J, Li, H.T, Wang, Z.X, Wu, J.W. | | Deposit date: | 2017-10-14 | | Release date: | 2018-03-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Expanding RNA binding specificity and affinity of engineered PUF domains.
Nucleic Acids Res., 46, 2018
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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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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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7BNT
 | | Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikD with a predicted ancestral HMA domain of Pik-1 from Oryza spp. | | Descriptor: | 1,2-ETHANEDIOL, AVR-Pik protein, Predicted ancestral HMA domain of Pik-1 from Oryza spp. | | Authors: | Bialas, A, Langner, T, Harant, A, Contreras, M.P, Stevenson, C.E.M, Lawson, D.M, Sklenar, J, Kellner, R, Moscou, M.J, Terauchi, R, Banfield, M.J, Kamoun, S. | | Deposit date: | 2021-01-22 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Two NLR immune receptors acquired high-affinity binding to a fungal effector through convergent evolution of their integrated domain.
Elife, 10, 2021
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7RPV
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8GP7
 | | Structure of Trioxacarcin A covalently bound to RET G4-DNA | | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*T)-3'), Trioxacarcin A, bound form | | Authors: | Yin, S, Cao, C. | | Deposit date: | 2022-08-25 | | Release date: | 2023-09-06 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Trioxacarcin A Interactions with G-Quadruplex DNA Reveal Its Potential New Targets as an Anticancer Agent.
J.Med.Chem., 66, 2023
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8GJ9
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8GJA
 | | RAD51C-XRCC3 structure | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, RAD51C, ... | | Authors: | Arvai, A.S, Tainer, J.A, Williams, G, Longo, M.A. | | Deposit date: | 2023-03-15 | | Release date: | 2023-08-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | RAD51C-XRCC3 structure and cancer patient mutations define DNA replication roles.
Nat Commun, 14, 2023
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8GJ8
 | | RAD51C C-terminal domain | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RAD51C | | Authors: | Arvai, A.S, Tainer, J.A, Williams, G. | | Deposit date: | 2023-03-15 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | RAD51C-XRCC3 structure and cancer patient mutations define DNA replication roles.
Nat Commun, 14, 2023
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5YKH
 | | Crystal structure of the engineered nine-repeat PUF domain | | Descriptor: | PHOSPHATE ION, Pumilio homolog 1 | | Authors: | Zhao, Y.Y, Wang, J, Li, H.T, Wang, Z.X, Wu, J.W. | | Deposit date: | 2017-10-14 | | Release date: | 2018-03-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.457 Å) | | Cite: | Expanding RNA binding specificity and affinity of engineered PUF domains.
Nucleic Acids Res., 46, 2018
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