5BZU
 
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5DFP
 | | Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 | | Descriptor: | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase PAK 1 | | Authors: | Maksimoska, J, Marmorstein, R, Wang, W. | | Deposit date: | 2015-08-27 | | Release date: | 2016-01-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
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5DG0
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7BVZ
 | | Crystal structure of MreB5 of Spiroplasma citri bound to ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell shape determining protein MreB, MAGNESIUM ION, ... | | Authors: | Pande, V, Bagde, S.R, Gayathri, P. | | Deposit date: | 2020-04-12 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | MreB5 Is a Determinant of Rod-to-Helical Transition in the Cell-Wall-less Bacterium Spiroplasma.
Curr.Biol., 30, 2020
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4XV0
 | | Crystal structure of an endo-beta-1,4-xylanase (glycoside hydrolase family 10/GH10) enzyme from Trichoderma reesei | | Descriptor: | Beta-xylanase, CHLORIDE ION, GLYCEROL, ... | | Authors: | Stogios, P.J, Xu, X, Cui, H, Savchenko, A. | | Deposit date: | 2015-01-26 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9697 Å) | | Cite: | Crystal structure of an endo-beta-1,4-xylanase (glycoside hydrolase family 10/GH10) enzyme from Trichoderma reesei
To Be Published
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4XHM
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7A14
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4Y23
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5DFI
 | | Human APE1 phosphorothioate substrate complex | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(OMC)P*(48Z)P*CP*GP*AP*CP*GP*GP*AP*TP*CP*C)-3'), ... | | Authors: | Freudenthal, B.D, Wilson, S.H. | | Deposit date: | 2015-08-26 | | Release date: | 2015-10-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Capturing snapshots of APE1 processing DNA damage.
Nat.Struct.Mol.Biol., 22, 2015
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8AGA
 | | Structure of p-hydroxy benzoic acid ligand bound HosA transcriptional regulator from enteropathogenic Escherichia coli O127:H6 (strain E2348/69) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, P-HYDROXYBENZOIC ACID, ... | | Authors: | Goswami, A, Kannika, B.R, Madan Kumar, S. | | Deposit date: | 2022-07-19 | | Release date: | 2023-08-02 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Horizontally acquired HosA transcription factor bound with 4-hydroxy-benzoic acid exhibits unique tug-of-water dynamics
Biorxiv, 2024
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4XXO
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5EC9
 | | Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9a and a fragment of the coactivator TIF2 | | Descriptor: | 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP, Retinoic acid receptor RXR-alpha | | Authors: | Leysen, S, Ottmann, C, Schafer, A, Scheepstra, M, Brunsveld, L, Sunden, R, Ma, J.N, Burnstein, E.S, Olsson, R. | | Deposit date: | 2015-10-20 | | Release date: | 2016-03-09 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Chiral Dihydrobenzofuran Acids Show Potent Retinoid X Receptor-Nuclear Receptor Related 1 Protein Dimer Activation.
J.Med.Chem., 59, 2016
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4XDW
 | | Crystal Structure of the L74F/M78V/I80V/L114F mutant of LEH | | Descriptor: | Limonene-1,2-epoxide hydrolase | | Authors: | Kong, X.D, Sun, Z, Lonsdale, R, Xu, J.H, Reetz, M.T, Zhou, J. | | Deposit date: | 2014-12-20 | | Release date: | 2015-07-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Reshaping an Enzyme Binding Pocket for Enhanced and Inverted Stereoselectivity: Use of Smallest Amino Acid Alphabets in Directed Evolution
Angew.Chem.Int.Ed.Engl., 54, 2015
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6BIM
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6ZSQ
 | | Crystal structure of the Cisplatin beta-Lactoglobulin adduct formed after 18 h of soaking | | Descriptor: | AMMONIA, Beta-lactoglobulin, PLATINUM (II) ION, ... | | Authors: | Balasco, N, Ferraro, G, Merlino, A. | | Deposit date: | 2020-07-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | Cisplatin binding to beta-lactoglobulin: a structural study.
Dalton Trans, 49, 2020
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6ZSR
 | | Crystal structure of the Cisplatin beta-Lactoglobulin adduct formed after 72 h of soaking | | Descriptor: | AMMONIA, Beta-lactoglobulin, PLATINUM (II) ION, ... | | Authors: | Balasco, N, Ferraro, G, Merlino, A. | | Deposit date: | 2020-07-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.005 Å) | | Cite: | Cisplatin binding to beta-lactoglobulin: a structural study.
Dalton Trans, 49, 2020
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4Y1L
 | | Ubc9 Homodimer The Missing Link in Poly-SUMO Chain Formation | | Descriptor: | RWD domain-containing protein 3, SUMO-conjugating enzyme UBC9 | | Authors: | Aileen, Y.A, Ambaye, N.D, Li, Y.J, Vega, R, Bzymek, K, Williams, J.C, Hu, W, Chen, Y. | | Deposit date: | 2015-02-08 | | Release date: | 2015-05-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | RWD Domain as an E2 (Ubc9)-Interaction Module.
J.Biol.Chem., 290, 2015
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4XJA
 | | Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | | Descriptor: | (1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid, (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Brear, P. | | Deposit date: | 2015-01-08 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | `The Hunt for Serendipitous Allosteric Sites: Discovery of a novel allosteric inhibitor of the bacterial sialidase NanB
To be published
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6BNR
 | | Carbonmonoxy hemoglobin in complex with the antisickling agent 5-methoxy-2-(pyridin-2-ylmethoxy)benzaldehyde (INN310) | | Descriptor: | 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Pagare, P.P, Musayev, F.N, Safo, M.K. | | Deposit date: | 2017-11-17 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rational design of pyridyl derivatives of vanillin for the treatment of sickle cell disease.
Bioorg. Med. Chem., 26, 2018
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4Y3B
 | | Crystal structure of C-terminal modified Tau peptide-hybrid 201D with 14-3-3sigma | | Descriptor: | (2S)-2-(2-methoxyethyl)pyrrolidine, 14-3-3 protein sigma, ARG-THR-PRO-SEP-LEU-PRO-THR-[H][C@@]1(C(C2=CC=CC=C2)C3=CC=CC=C3)CCCN1C | | Authors: | Bartel, M, Milroy, L.G, Brunsveld, L, Ottmann, C. | | Deposit date: | 2015-02-10 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Stabilizer-Guided Inhibition of Protein-Protein Interactions.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4XJV
 | | Crystal structure of human thioesterase 2 | | Descriptor: | CHLORIDE ION, S-acyl fatty acid synthase thioesterase, medium chain | | Authors: | Ritchie, M.K, Kridel, S.J, Lowther, W.T. | | Deposit date: | 2015-01-09 | | Release date: | 2015-12-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure and Substrate Specificity of Human Thioesterase 2: INSIGHTS INTO THE MOLECULAR BASIS FOR THE MODULATION OF FATTY ACID SYNTHASE.
J.Biol.Chem., 291, 2016
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4XIL
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6BOT
 | | Human APE1 substrate complex with an C/C mismatch adjacent the THF | | Descriptor: | 1,2-ETHANEDIOL, 21-mer DNA, DNA-(apurinic or apyrimidinic site) lyase | | Authors: | Freudenthal, B.D, Whitaker, A.M, Fairlamb, M.S. | | Deposit date: | 2017-11-20 | | Release date: | 2018-08-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Apurinic/apyrimidinic (AP) endonuclease 1 processing of AP sites with 5' mismatches.
Acta Crystallogr D Struct Biol, 74, 2018
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4XM6
 | | Anthrax toxin lethal factor with ligand-induced binding pocket | | Descriptor: | 1,2-ETHANEDIOL, Lethal factor, N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide, ... | | Authors: | Maize, K.M, De la Mora-Rey, T, Finzel, B.C. | | Deposit date: | 2015-01-14 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | Ligand-induced expansion of the S1' site in the anthrax toxin lethal factor.
Febs Lett., 589, 2015
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4XMA
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