6G21
 
 | | Crystal structure of an esterase from Aspergillus oryzae | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, ... | | Authors: | Moroz, O.V, Blagova, E, Davies, G.J, Wilson, K.S. | | Deposit date: | 2018-03-22 | | Release date: | 2018-05-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of an esterase from Aspergillus oryzae
To Be Published
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7LM4
 | | The crystal structure of the I38T mutant PA Endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988503 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Jayaraman, S, Rankovic, Z, White, S.W. | | Deposit date: | 2021-02-05 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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5VOK
 | | Crystal structure of the C7orf59-HBXIP dimer | | Descriptor: | Ragulator complex protein LAMTOR4, Ragulator complex protein LAMTOR5 | | Authors: | Rasheed, N, Nascimento, A.F.Z, Bar-Peled, L, Shen, K, Sabatini, D.M, Aparicio, R, Smetana, J.H.C. | | Deposit date: | 2017-05-03 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | C7orf59/Lamtor4 phosphorylation and structural flexibility modulate Ragulator assembly.
Febs Open Bio, 2019
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6QR5
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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7QRA
 | | Crystal structure of CK1 delta in complex with VN725 | | Descriptor: | 1,2-ETHANEDIOL, 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine, Casein kinase I isoform delta, ... | | Authors: | Chaikuad, A, Nemec, V, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-01-10 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7LY7
 | | Crystal structure of the elongation module of the bacillamide NRPS, BmdB, in complex with the oxidase BmdC | | Descriptor: | 5'-{[(2R,3S)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine, BmdB, Bacillamide NRPS, ... | | Authors: | Fortinez, C.M, Sharon, I, Schmeing, T.M. | | Deposit date: | 2021-03-05 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structures and function of a tailoring oxidase in complex with a nonribosomal peptide synthetase module.
Nat Commun, 13, 2022
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6Z5V
 | | CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH 3-KETODECANOYL-COA IN CROTONASE FOLD AND OXIDISED NICOTINAMIDE ADENINE DINUCLEOTIDE IN HAD FOLD | | Descriptor: | 3-KETO-DECANOYL-COA, GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Wierenga, R.K, Sridhar, S, Kiema, T.R. | | Deposit date: | 2020-05-27 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystallographic binding studies of rat peroxisomal multifunctional enzyme type 1 with 3-ketodecanoyl-CoA: capturing active and inactive states of its hydratase and dehydrogenase catalytic sites.
Acta Crystallogr D Struct Biol, 76, 2020
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5EUX
 | | Rat prestin STAS domain in complex with thiocyanate | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Prestin,Prestin, ... | | Authors: | Lolli, G, Pasqualetto, E, Costanzi, E, Bonetto, G, Battistutta, R. | | Deposit date: | 2015-11-19 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.038 Å) | | Cite: | The STAS domain of mammalian SLC26A5 prestin harbours an anion-binding site.
Biochem.J., 473, 2016
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5EVG
 | | Crystal structure of a Francisella virulence factor FvfA in the orthorhombic form | | Descriptor: | Francisella virulence factor | | Authors: | Kolappan, S, Lo, K.Y, Shen, C.L.J, Guttman, J.A, Craig, L. | | Deposit date: | 2015-11-19 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure of the conserved Francisella virulence protein FvfA.
Acta Crystallogr D Struct Biol, 73, 2017
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6QR9
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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6H9Z
 | | Molecular bases of histo-blood group antigen recognition by the most common human rotavirus | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Outer capsid protein VP4, SULFATE ION | | Authors: | Ciges-Tomas, J.R, Gozalbo-Rovira, R, Vila-Vicent, S, Buesa, J, Santiso-Bellon, C, Monedero, V, Yebra, M.J, Rodriguez-Diaz, J, Marina, A. | | Deposit date: | 2018-08-06 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Unraveling the role of the secretor antigen in human rotavirus attachment to histo-blood group antigens.
Plos Pathog., 15, 2019
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7QO2
 | | Peptide GAKSAA in complex with human cathepsin V C25A mutant | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Cathepsin L2, ... | | Authors: | Loboda, J, Sosnowski, P, Tusar, L, Vidmar, R, Vizovisek, M, Horvat, J, Kosec, G, Impens, F, Demol, H, Turk, B, Gevaert, K, Turk, D. | | Deposit date: | 2021-12-23 | | Release date: | 2023-01-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Peptide GAKSAA in complex with human cathepsin V C25A mutant
To Be Published
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5VZS
 | | BRD4-BD1 in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) | | Descriptor: | 1,2-ETHANEDIOL, 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, Bromodomain-containing protein 4 | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-29 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of CBP/P300
To be published
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6Z7U
 | | Myosin-II motor domain complexed with blebbistatin in a new ADP-release conformation | | Descriptor: | (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]-7-METHYLQUINOLIN-4-ONE, 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ewert, W, Preller, M. | | Deposit date: | 2020-06-01 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structural and Computational Insights into a Blebbistatin-Bound Myosin•ADP Complex with Characteristics of an ADP-Release Conformation along the Two-Step Myosin Power Stoke.
Int J Mol Sci, 21, 2020
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7QTG
 | | Crystal Structure of the Fe(II)/alpha-ketoglutarate dependent dioxygenase PlaO1 | | Descriptor: | FE (II) ION, PlaO1, SULFATE ION | | Authors: | Lukat, P, Daum, M, Bechthold, A, Einsle, O. | | Deposit date: | 2022-01-14 | | Release date: | 2023-01-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.695 Å) | | Cite: | Structural investigations on the Fe(II)/alpha-ketoglutarate dependent dioxygense PlaO1 from Streptomyces sp. Tu6071
Thesis, 2011
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7QUG
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6G3T
 | | X-ray structure of NSD3-PWWP1 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Histone-lysine N-methyltransferase NSD3 | | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2018-03-26 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
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7LGR
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5ETM
 | | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.46 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one, CALCIUM ION, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-17 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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6QW2
 | | The Transcriptional Regulator PrfA-A218G mutant from Listeria Monocytogenes | | Descriptor: | ISOPROPYL ALCOHOL, Listeriolysin positive regulatory factor A, SODIUM ION | | Authors: | Hall, M, Grundstrom, C, Hansen, S, Brannstrom, K, Johansson, J, Sauer-Eriksson, A.E. | | Deposit date: | 2019-03-05 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Novel Growth-Based Selection Strategy Identifies New Constitutively Active Variants of the Major Virulence Regulator PrfA in Listeria monocytogenes.
J.Bacteriol., 202, 2020
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5EW5
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6QS1
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7QW7
 | | Adenine-specific DNA methyltransferase M.BseCI complexed with AdoHcy and cognate fully methylated DNA duplex | | Descriptor: | Fully methylated DNA duplex, Modification methylase BseCI, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Mitsikas, D.A, Kouyianou, K, Kotsifaki, D, Providaki, M, Bouriotis, V, Glykos, N.M, Kokkinidis, M. | | Deposit date: | 2022-01-24 | | Release date: | 2023-01-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of M.BseCI DNA methyltransferase from Geobacillus stearothermophilus.
To Be Published
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6Z87
 | | human GTP cyclohydrolase I | | Descriptor: | GTP cyclohydrolase 1, ZINC ION | | Authors: | Ebenhoch, R, Nar, H. | | Deposit date: | 2020-06-02 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.564 Å) | | Cite: | A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5ETN
 | | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.40 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-17 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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