6WHO
 
 | | Histone deacetylases complex with peptide macrocycles | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, SODIUM ION, ... | | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | Deposit date: | 2020-04-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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6WHN
 | | Histone deacetylases complex with peptide macrocycles | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | Deposit date: | 2020-04-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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3QAE
 | | 3-hydroxy-3-methylglutaryl-coenzyme A reductase of Streptococcus pneumoniae | | Descriptor: | 3-hydroxy-3-methylglutaryl-coenzyme a reductase, CITRIC ACID, GLYCEROL, ... | | Authors: | Zhang, L, Feng, L, Zhou, L, Gui, J, Wan, J. | | Deposit date: | 2011-01-10 | | Release date: | 2011-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 3-hydroxy-3-methylglutaryl-coenzyme A reductase of Streptococcus pneumoniae
To be Published
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6WHQ
 | | Histone deacetylases complex with peptide macrocycles | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, SODIUM ION, ... | | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | Deposit date: | 2020-04-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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6WI3
 | | Histone deacetylases complex with peptide macrocycles | | Descriptor: | (SHA)W(DTH)DN(DSN)(DME)(DAS)K peptide macrocycle, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, ... | | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | Deposit date: | 2020-04-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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4TUP
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5X8G
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4U8W
 | | HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2014-08-05 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation.
Chemmedchem, 10, 2015
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4UIO
 | | Structure of the Salmonella typhi Type I Dehydroquinase covalently inhibited by a 3-dehydroquinic acid derivative | | Descriptor: | (1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ... | | Authors: | Otero, J.M, Llamas-Saiz, A.L, Tizon, L, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2015-03-30 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Chemical Modification of a Dehydratase Enzyme Involved in Bacterial Virulence by an Ammonium Derivative: Evidence of its Active Site Covalent Adduct.
J.Am.Chem.Soc., 137, 2015
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4UAW
 | | DNA polymerase beta substrate complex with a templating adenine and incoming 8-oxodGTP, 0 s | | Descriptor: | 5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | | Authors: | Freudenthal, B.D, Wilson, S.H, Beard, W.A. | | Deposit date: | 2014-08-11 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Uncovering the polymerase-induced cytotoxicity of an oxidized nucleotide.
Nature, 517, 2015
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4UB5
 | | DNA polymerase beta substrate complex with a templating cytosine, incoming 8-oxodGTP, and Mn2+, 5 s | | Descriptor: | 5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | | Authors: | Freudenthal, B.D, Wilson, S.H, Beard, W.A. | | Deposit date: | 2014-08-11 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Uncovering the polymerase-induced cytotoxicity of an oxidized nucleotide.
Nature, 517, 2015
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5B06
 | | Lysozyme (denatured by NaOD and refolded) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Kita, A, Morimoto, Y. | | Deposit date: | 2015-10-28 | | Release date: | 2016-01-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An Effective Deuterium Exchange Method for Neutron Crystal Structure Analysis with Unfolding-Refolding Processes
Mol Biotechnol., 58, 2016
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4GEZ
 | | Structure of a neuraminidase-like protein from A/bat/Guatemala/164/2009 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Yang, H, Carney, P.J, Donis, R.O, Stevens, J. | | Deposit date: | 2012-08-02 | | Release date: | 2012-09-26 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of two subtype N10 neuraminidase-like proteins from bat influenza A viruses reveal a diverged putative active site.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3I6E
 | | CRYSTAL STRUCTURE OF MUCONATE LACTONIZING ENZYME FROM Ruegeria pomeroyi. | | Descriptor: | MAGNESIUM ION, Muconate cycloisomerase I, SODIUM ION | | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2009-07-07 | | Release date: | 2009-07-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of muconate lactonizing enzyme from Ruegeria pomeroyi.
To be Published
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5BJX
 | | X-ray structure of the PglF 4,6-dehydratase from campylobacter jejuni, variant T395V, in complex with UDP | | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Riegert, A.S, Thoden, J.B, Holden, H.M. | | Deposit date: | 2017-09-12 | | Release date: | 2017-11-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and Biochemical Investigation of PglF from Campylobacter jejuni Reveals a New Mechanism for a Member of the Short Chain Dehydrogenase/Reductase Superfamily.
Biochemistry, 56, 2017
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4UOJ
 | | Structure of Fungal beta-mannosidase (GH2) from Trichoderma harzianum | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(3-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Muniz, J.R.C, Aparicio, R, Santos, J.C, Nascimento, A.S, Golubev, A.M, Polikarpov, I. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2023-03-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insights Into the Structure and Function of Fungal Beta-Mannosidases from Glycoside Hydrolase Family 2 Based on Multiple Crystal Structures of the Trichoderma Harzianum Enzyme.
FEBS J., 281, 2014
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4UDU
 | | Crystal structure of staphylococcal enterotoxin E in complex with a T cell receptor | | Descriptor: | ENTEROTOXIN TYPE E, PROTEIN TRBV7-9, T-CELL RECEPTOR BETA-2 CHAIN C REGION, ... | | Authors: | Rodstrom, K.E.J, Regenthal, P, Lindkvist-Petersson, K. | | Deposit date: | 2014-12-11 | | Release date: | 2015-06-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of Staphylococcal Enterotoxin E in Complex with Tcr Defines the Role of Tcr Loop Positioning in Superantigen Recognition.
Plos One, 10, 2015
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4UE8
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4UNS
 | | Mtb TMK in complex with compound 40 | | Descriptor: | N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHENYL]METHANESULFONAMIDE, SODIUM ION, THYMIDYLATE KINASE | | Authors: | Read, J.A, Hussein, S, Gingell, H, Tucker, J. | | Deposit date: | 2014-05-30 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors.
J.Med.Chem., 58, 2015
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4X9C
 | | 1.4A crystal structure of Hfq from Methanococcus jannaschii | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Nikulin, A.D, Tishchenko, S.V, Nikonova, S.V, Murina, V.N, Mihailina, A.O, Lekontseva, N.V. | | Deposit date: | 2014-12-11 | | Release date: | 2014-12-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Characterization of RNA-binding properties of the archaeal Hfq-like protein from Methanococcus jannaschii.
J. Biomol. Struct. Dyn., 35, 2017
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4X9D
 | | High-resolution structure of Hfq from Methanococcus jannaschii in complex with UMP | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Nikulin, A.D, Tishchenko, S.V, Nikonova, E.Y, Murina, V.N, Mihailina, A.O, Lekontseva, N.V. | | Deposit date: | 2014-12-11 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Characterization of RNA-binding properties of the archaeal Hfq-like protein from Methanococcus jannaschii.
J. Biomol. Struct. Dyn., 35, 2017
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4US5
 | | Crystal Structure of apo-MsnO8 | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Maier, S, Pflueger, T, Loesgen, S, Asmus, K, Broetz, E, Paululat, T, Zeeck, A, Andrade, S, Bechthold, A. | | Deposit date: | 2014-07-03 | | Release date: | 2014-07-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Insights Into the Bioactivity of Mensacarcin and Epoxide Formation by Msno8.
Chembiochem, 15, 2014
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6F0N
 | | GLIC mutant E82A | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-20 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6F0M
 | | GLIC mutant E35Q | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-20 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6F10
 | | GLIC mutant D88N | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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