3DR4
 
 | | GDP-perosamine synthase K186A mutant from Caulobacter crescentus with bound sugar ligand | | Descriptor: | 1,2-ETHANEDIOL, Putative perosamine synthetase, [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S,5S,6R)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate | | Authors: | Holden, H.M, Cook, P.D, Carney, A.E. | | Deposit date: | 2008-07-10 | | Release date: | 2008-10-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Accommodation of GDP-linked sugars in the active site of GDP-perosamine synthase
Biochemistry, 47, 2008
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7STO
 | | Chitin Synthase 2 from Candida albicans bound to polyoxin D | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name), Chitin synthase | | Authors: | Ren, Z, Chhetri, A, Lee, S, Yokoyama, K. | | Deposit date: | 2021-11-14 | | Release date: | 2022-07-13 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Structural basis for inhibition and regulation of a chitin synthase from Candida albicans.
Nat.Struct.Mol.Biol., 29, 2022
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3AX2
 | | Crystal structure of rat TOM20-ALDH presequence complex: a disulfide-tethered complex with a non-optimized, long linker | | Descriptor: | Aldehyde dehydrogenase, mitochondrial, Mitochondrial import receptor subunit TOM20 homolog, ... | | Authors: | Saitoh, T, Maita, Y, Kohda, D. | | Deposit date: | 2011-03-28 | | Release date: | 2011-07-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic snapshots of tom20-mitochondrial presequence interactions with disulfide-stabilized peptides.
Biochemistry, 50, 2011
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3KI4
 | | Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-P | | Descriptor: | (11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-10-sulfonic acid, Cholix toxin, GLYCEROL | | Authors: | Jorgensen, R, Edwards, P.R, Merrill, A.R. | | Deposit date: | 2009-10-31 | | Release date: | 2010-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
To be Published
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6YQB
 | | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol cyclosulfate inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-amylase, ... | | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | | Deposit date: | 2020-04-16 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples.
J.Am.Chem.Soc., 143, 2021
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5FOW
 | | HUMANISED MONOMERIC RADA IN COMPLEX WITH WHTA TETRAPEPTIDE | | Descriptor: | DNA repair and recombination protein RadA, PHOSPHATE ION, WHTA PEPTIDE | | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | | Deposit date: | 2015-11-26 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.797 Å) | | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction.
FEBS Lett., 590, 2016
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6ZSE
 | | Human mitochondrial ribosome in complex with mRNA, A/P-tRNA and P/E-tRNA | | Descriptor: | 12S mitochondrial rRNA, 16S mitochondrial rRNA, 28S ribosomal protein S10, ... | | Authors: | Aibara, S, Singh, V, Modelska, A, Amunts, A. | | Deposit date: | 2020-07-15 | | Release date: | 2020-09-16 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (5 Å) | | Cite: | Structural basis of mitochondrial translation.
Elife, 9, 2020
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6C5M
 | | Structure of glycolipid aGSA[8,9] in complex with mouse CD1d | | Descriptor: | (5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name), 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Wang, J. | | Deposit date: | 2018-01-16 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides.
J.Biol.Chem., 294, 2019
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7SZK
 | | Cryo-EM structure of 27a bound to E. coli RNAP and rrnBP1 promoter complex | | Descriptor: | (2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate, DNA (5'-D(P*CP*TP*CP*GP*TP*AP*GP*AP*GP*TP*CP*CP*GP*TP*GP*TP*CP*A)-3'), DNA-directed RNA polymerase subunit alpha, ... | | Authors: | Shin, Y, Murakami, K.S. | | Deposit date: | 2021-11-28 | | Release date: | 2022-07-13 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | Optimization of Benzoxazinorifamycins to Improve Mycobacterium tuberculosis RNA Polymerase Inhibition and Treatment of Tuberculosis.
Acs Infect Dis., 8, 2022
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7O18
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET282 | | Descriptor: | (R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2021-03-28 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression.
J.Med.Chem., 64, 2021
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7O2R
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3985 | | Descriptor: | 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide, DI(HYDROXYETHYL)ETHER, Histone deacetylase 6, ... | | Authors: | Zrubek, K, Sandrone, G, Cukier, C.D, Stevenazzi, A. | | Deposit date: | 2021-03-31 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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5I0L
 | | Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated arylsulfonamide carboxylate water-soluble inhibitor (DC27). | | Descriptor: | (2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | | Deposit date: | 2016-02-04 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors.
Chemmedchem, 11, 2016
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5FOV
 | | HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTG TETRAPEPTIDE | | Descriptor: | DNA repair and recombination protein RadA, FHTG PEPTIDE, GLYCEROL, ... | | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | | Deposit date: | 2015-11-26 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.739 Å) | | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction.
FEBS Lett., 590, 2016
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8V9O
 | | Imaging scaffold engineered to bind the therapeutic protein target BARD1 | | Descriptor: | CALCIUM ION, Tetrahedral Nanocage Cage Component Fused to Anti-BARD1 Darpin, Tetrahedral Nanocage Cage, ... | | Authors: | Agdanowski, M.P, Castells-Graells, R, Sawaya, M.R, Yeates, T.O, Arbing, M.A. | | Deposit date: | 2023-12-08 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (3.81 Å) | | Cite: | X-ray crystal structure of a designed rigidified imaging scaffold in the ligand-free conformation.
Acta Crystallogr.,Sect.F, 80, 2024
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3DU7
 | | Tubulin-colchicine-phomopsin A: Stathmin-like domain complex | | Descriptor: | 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Cormier, A, Marchand, M, Ravelli, R.B, Knossow, M, Gigant, B. | | Deposit date: | 2008-07-17 | | Release date: | 2008-10-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (4.1 Å) | | Cite: | Structural insight into the inhibition of tubulin by vinca domain peptide ligands
Embo Rep., 9, 2008
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6ZSG
 | | Human mitochondrial ribosome in complex with mRNA, A-site tRNA, P-site tRNA and E-site tRNA | | Descriptor: | 12S mitochondrial rRNA, 16S mitochondrial rRNA, 28S ribosomal protein S10, ... | | Authors: | Aibara, S, Singh, V, Modelska, A, Amunts, A. | | Deposit date: | 2020-07-15 | | Release date: | 2020-10-14 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural basis of mitochondrial translation.
Elife, 9, 2020
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3JT8
 | | Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2009-09-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
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5IE7
 | | Crystal structure of a lactonase double mutant in complex with substrate b | | Descriptor: | (3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, Zearalenone hydrolase | | Authors: | Zheng, Y.Y, Xu, Z.X, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2016-02-25 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Enhanced alph-Zearalenol Hydrolyzing Activity of a Mycoestrogen-Detoxifying Lactonase by Structure-Based Engineering
Acs Catalysis, 6, 2016
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6Q2R
 | | Cryo-EM structure of RET/GFRa2/NRTN extracellular complex in the tetrameric form | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GDNF family receptor alpha-2, ... | | Authors: | Li, J, Shang, G.J, Chen, Y.J, Brautigam, C.A, Liou, J, Zhang, X.W, Bai, X.C. | | Deposit date: | 2019-08-08 | | Release date: | 2019-10-02 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Cryo-EM analyses reveal the common mechanism and diversification in the activation of RET by different ligands.
Elife, 8, 2019
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6ZSA
 | | Human mitochondrial ribosome bound to mRNA, A-site tRNA and P-site tRNA | | Descriptor: | 12S mitochondrial rRNA, 16S mitochondrial rRNA, 28S ribosomal protein S10, ... | | Authors: | Aibara, S, Singh, V, Modelska, A, Amunts, A. | | Deposit date: | 2020-07-15 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural basis of mitochondrial translation.
Elife, 9, 2020
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6ZU8
 | | Crystal structure of human Brachyury G177D variant in complex with Afatinib | | Descriptor: | Brachyury protein, N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide, ZINC ION | | Authors: | Newman, J.A, Gavard, A.E, Shrestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-07-21 | | Release date: | 2020-08-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human Brachyury G177D variant in complex with Afatinib
To Be Published
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5LPL
 | | Crystal structure of the bromodomain of human CREBBP bound to the inhibitor XDM3c | | Descriptor: | CREB-binding protein, ~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2016-08-13 | | Release date: | 2017-08-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
Angew. Chem. Int. Ed. Engl., 56, 2017
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8UOZ
 | | EmrE structure in the TPP-bound state (WT/E14Q heterodimer) | | Descriptor: | SMR family multidrug efflux protein EmrE, TETRAPHENYLPHOSPHONIUM | | Authors: | Li, J, Sae Her, A, Besch, A, Ramirez, B, Crames, M, Banigan, J.R, Mueller, C, Marsiglia, W.M, Zhang, Y, Traaseth, N.J. | | Deposit date: | 2023-10-20 | | Release date: | 2024-05-29 | | Last modified: | 2024-07-03 | | Method: | SOLID-STATE NMR, SOLUTION NMR | | Cite: | Dynamics underlie the drug recognition mechanism by the efflux transporter EmrE.
Nat Commun, 15, 2024
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5JGN
 | | Spin-Labeled T4 Lysozyme Construct I9V1 | | Descriptor: | CHLORIDE ION, Endolysin, PHOSPHATE ION, ... | | Authors: | Balo, A.R, Feyrer, H, Ernst, O.P. | | Deposit date: | 2016-04-20 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.534 Å) | | Cite: | Toward Precise Interpretation of DEER-Based Distance Distributions: Insights from Structural Characterization of V1 Spin-Labeled Side Chains.
Biochemistry, 55, 2016
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8D32
 | | Mycobacterium tuberculosis pduO-type ATP:cobalamin adenosyltransferase bound to 5-deoxyadenosylrhodibalamin and PPPi | | Descriptor: | 5'-DEOXYADENOSINE, Corrinoid adenosyltransferase, MAGNESIUM ION, ... | | Authors: | Mascarenhas, R.N, Ruetz, M, Koutmos, M, Banerjee, R. | | Deposit date: | 2022-05-31 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A noble substitution leads to the cofactor mimicry by rhodibalamin
To Be Published
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