4ZHC
 
 | | Siderocalin-mediated recognition and cellular uptake of actinides | | Descriptor: | ACETATE ION, N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide, Neutrophil gelatinase-associated lipocalin, ... | | Authors: | Allred, B.E, Rupert, P.B, Gauny, S.S, An, D.D, Ralston, C.Y, Sturzbecher-Hoehne, M, Strong, R.K, Abergel, R.J. | | Deposit date: | 2015-04-24 | | Release date: | 2015-08-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6G5O
 | | The structure of a carbohydrate active P450 | | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Robb, C.S, Hehemann, J.H. | | Deposit date: | 2018-03-29 | | Release date: | 2018-11-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Specificity and mechanism of carbohydrate demethylation by cytochrome P450 monooxygenases.
Biochem. J., 475, 2018
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4ZHM
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6G5T
 | | Myoglobin H64V/V68A in the resting state, 1.5 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tinzl, M, Hayashi, T, Mori, T, Hilvert, D. | | Deposit date: | 2018-03-30 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
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6G5V
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4PHG
 | | Crystal structure of Ypt7 covalently modified with GTP | | Descriptor: | GTP-binding protein YPT7, MAGNESIUM ION, N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate), ... | | Authors: | Koch, D, Wiegandt, D, Vieweg, S, Hofmann, F, Wu, Y, Itzen, A, Mueller, M.P, Goody, R.S. | | Deposit date: | 2014-05-06 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Locking GTPases covalently in their functional states.
Nat Commun, 6, 2015
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6G92
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6Q1U
 | | Structure of plasmin and peptide complex | | Descriptor: | 1-methyl-1H-1,2,3-triazole, GLY-ARG-ALA-TYR-LYS-SER-LYS-PRO-PRO-ILE-ALA-PHE-PRO-ASP, Plasminogen | | Authors: | Wu, G, Law, R.H.P. | | Deposit date: | 2019-08-06 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3467 Å) | | Cite: | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides.
Angew.Chem.Int.Ed.Engl., 59, 2020
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5TQJ
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6G9A
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8VB1
 | | Crystal structure of HIV-1 protease with GS-9770 | | Descriptor: | (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate, HIV-1 protease | | Authors: | Lansdon, E.B. | | Deposit date: | 2023-12-11 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Preclinical characterization of a non-peptidomimetic HIV protease inhibitor with improved metabolic stability.
Antimicrob.Agents Chemother., 68, 2024
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4ZKO
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7S3B
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7S3C
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6Q47
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6Q4E
 | | CDK2 in complex with FragLite33 | | Descriptor: | 6-iodanyl-7~{H}-purin-2-amine, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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7S3A
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6Q4K
 | | CDK2 in complex with FragLite38 | | Descriptor: | (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q7T
 | | ERK2 mini-fragment binding | | Descriptor: | 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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5UDP
 | | High resolution x-ray crystal structure of synthetic insulin lispro | | Descriptor: | CHLORIDE ION, Insulin Lispro A chain, Insulin Lispro B chain, ... | | Authors: | Mandal, K, Dhayalan, B, Kent, S.B.H. | | Deposit date: | 2016-12-28 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.348 Å) | | Cite: | Scope and Limitations of Fmoc Chemistry SPPS-Based Approaches to the Total Synthesis of Insulin Lispro via Ester Insulin.
Chemistry, 23, 2017
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6Q61
 | | Pore-modulating toxins exploit inherent slow inactivation to block K+ channels | | Descriptor: | Kunitz-type conkunitzin-S1, SULFATE ION | | Authors: | Karbat, I, Gueta, H, Fine, S, Szanto, T, Hamer-Rogotner, S, Dym, O, Frolow, F, Gordon, D, Panyi, G, Gurevitz, M, Reuveny, E. | | Deposit date: | 2018-12-10 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Pore-modulating toxins exploit inherent slow inactivation to block K+channels.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6QAH
 | | ERK2 mini-fragment binding | | Descriptor: | 1-azanylpropylideneazanium, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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7SKW
 | | Ab initio structure of triclinic lysozyme from electron-counted MicroED data | | Descriptor: | Lysozyme C, NITRATE ION | | Authors: | Martynowycz, M.W, Clabbers, M.T.B, Hattne, J, Gonen, T. | | Deposit date: | 2021-10-21 | | Release date: | 2022-06-08 | | Last modified: | 2022-06-22 | | Method: | ELECTRON CRYSTALLOGRAPHY (0.87 Å) | | Cite: | Ab initio phasing macromolecular structures using electron-counted MicroED data.
Nat.Methods, 19, 2022
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4PNJ
 | | Recombinant Sperm Whale P6 Myoglobin Solved with Single Pulse Free Electron Laser Data | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Cohen, A, Gonzalez, A, Lam, W, Lyubimov, A, Sauter, N, Tsai, Y, Uervirojnangkoorn, M, Brunger, A, Soltis, M. | | Deposit date: | 2014-05-23 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Goniometer-based femtosecond crystallography with X-ray free electron lasers.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6Q7S
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PHENOL, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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