7BGQ
 
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1019 | | Descriptor: | 14-3-3 protein sigma, 2-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2021-01-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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7BJW
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-154 | | Descriptor: | 14-3-3 protein sigma, 4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde, Transcription factor p65 | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-14 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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6RGK
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-055 | | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-16 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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7BIQ
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-180 | | Descriptor: | 14-3-3 protein sigma, 4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-13 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7BJF
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-069 | | Descriptor: | (5-methyl-2-nitro-phenyl) cyclobutanecarboxylate, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-14 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7BGR
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1016 | | Descriptor: | 14-3-3 protein sigma, 2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2021-01-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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6RH0
 | | Revisiting pH-gated conformational switch. Complex HK853-RR468 pH 5.5 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Response regulator, ... | | Authors: | Mideros-Mora, C, Casino, P, Marina, A. | | Deposit date: | 2019-04-18 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Revisiting the pH-gated conformational switch on the activities of HisKA-family histidine kinases.
Nat Commun, 11, 2020
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7BKH
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-153 | | Descriptor: | 14-3-3 protein sigma, 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde, Transcription factor p65 | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-16 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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6RHM
 | | Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-04-22 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.596 Å) | | Cite: | Are crystallographic B-factors suitable for calculating protein conformational entropy?
Phys Chem Chem Phys, 21, 2019
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5LQ1
 | | 1.41 A resolution structure of PtxB from Trichodesmium erythraeum IMS101 in complex with methylphosphonate | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, METHYLPHOSPHONIC ACID ESTER GROUP, ... | | Authors: | Bisson, C, Adams, N.B.P, Polyviou, D, Bibby, T.S, Hunter, C.N, Hitchcock, A. | | Deposit date: | 2016-08-15 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | The molecular basis of phosphite and hypophosphite recognition by ABC-transporters.
Nat Commun, 8, 2017
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7BDP
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1017 | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-4-(2-phenylimidazol-1-yl)benzaldehyde, MAGNESIUM ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2020-12-22 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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5M9J
 | | Human angiogenin PD variant K60E | | Descriptor: | Angiogenin, L(+)-TARTARIC ACID | | Authors: | Bradshaw, W.J, Rehman, S, Pham, T.T.K, Thiyagarajan, N, Lee, R.L, Subramanian, V, Acharya, K.R. | | Deposit date: | 2016-11-01 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural insights into human angiogenin variants implicated in Parkinson's disease and Amyotrophic Lateral Sclerosis.
Sci Rep, 7, 2017
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7BGV
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1012 | | Descriptor: | 14-3-3 protein sigma, 3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2021-01-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.683 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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7BDT
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1009 | | Descriptor: | 14-3-3 protein sigma, 2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde, MAGNESIUM ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2020-12-22 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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7BDY
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068B | | Descriptor: | 14-3-3 protein sigma, 2-bromanyl-4-[2-(5-bromanyl-2-fluoranyl-phenyl)imidazol-1-yl]benzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2020-12-22 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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7BGF
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7BFW
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068A | | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2021-01-05 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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5MAP
 | | X-ray generated oxyferrous complex of DtpA from Streptomyces lividans | | Descriptor: | DtpA, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Moreno Chicano, T, Chaplin, A.K, Worrall, J.A.R, Strange, R.W, Hough, M.A. | | Deposit date: | 2016-11-04 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Photoreduction and validation of haem-ligand intermediate states in protein crystals by in situ single-crystal spectroscopy and diffraction.
IUCrJ, 4, 2017
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7BI3
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-179 | | Descriptor: | 14-3-3 protein sigma, 4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-01-12 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7B9H
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-42a | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ... | | Authors: | Torretta, A, Abbate, S, Parisini, E. | | Deposit date: | 2020-12-14 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors.
Eur.J.Med.Chem., 223, 2021
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6S38
 | | Ligand binding domain of the P. putida receptor PcaY_PP in complex with quinate | | Descriptor: | (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid, Aromatic acid chemoreceptor | | Authors: | Gavira, J.A, Mantilla, M.A, Fernandez, M, Krell, T. | | Deposit date: | 2019-06-24 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The structural basis for signal promiscuity in a bacterial chemoreceptor.
Febs J., 288, 2021
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5MB4
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6S3M
 | | Crystal structure of helicase Pif1 from Thermus oshimai in complex with ssDNA (dT)18 and ADP-AlF4 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (5'-D(P*TP*TP*TP*TP*TP*G)-3'), MAGNESIUM ION, ... | | Authors: | Dai, Y.X, Chen, W.F, Teng, F.Y, Liu, N.N, Hou, X.M, Dou, S.X, Rety, S, Xi, X.G. | | Deposit date: | 2019-06-25 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | Structural and functional studies of SF1B Pif1 from Thermus oshimai reveal dimerization-induced helicase inhibition.
Nucleic Acids Res., 49, 2021
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6RHW
 | | Crystal structure of human CD11b I-domain (CD11b-I) in complex with Staphylococcus aureus octameric bi-component leukocidin LukGH | | Descriptor: | Beta-channel forming cytolysin, DIMETHYL SULFOXIDE, Integrin alpha-M, ... | | Authors: | Trstenjak, N, Milic, D, Djinovic-Carugo, K, Badarau, A. | | Deposit date: | 2019-04-23 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Molecular mechanism of leukocidin GH-integrin CD11b/CD18 recognition and species specificity.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6S40
 | | Fragment AZ-001 binding at the p53pT387/14-3-3 sigma interface and additional sites | | Descriptor: | 14-3-3 protein sigma, 4-chloranyl-1-benzothiophene-2-carboximidamide, CALCIUM ION, ... | | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-06-26 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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