7UVB
 
 | | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT021601 | | Descriptor: | 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde, FORMYL GROUP, Hemoglobin subunit alpha, ... | | Authors: | Partridge, J.R, Kaya, E, Xu, Q, Li, Z, Strutt, S.C, Cathers, B.E. | | Deposit date: | 2022-04-29 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | GBT021601 improves red blood cell health and the pathophysiology of sickle cell disease in a murine model.
Br.J.Haematol., 202, 2023
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7NES
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5WOG
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6LCX
 | | Crosslinked alpha(Ni)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Light | | Descriptor: | BUT-2-ENEDIAL, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | | Deposit date: | 2019-11-20 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Direct observation of ligand migration within human hemoglobin at work.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5Z1E
 | | MAP2K7 C218S mutant-inhibitor | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 7, N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide | | Authors: | Kinoshita, T, London, N. | | Deposit date: | 2017-12-26 | | Release date: | 2019-01-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Covalent Docking Identifies a Potent and Selective MKK7 Inhibitor.
Cell Chem Biol, 26, 2019
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4OS7
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK607 (bicyclic) | | Descriptor: | ACETATE ION, GLYCEROL, SULFATE ION, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2014-02-12 | | Release date: | 2014-09-24 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dithiol amino acids can structurally shape and enhance the ligand-binding properties of polypeptides.
Nat Chem, 6, 2014
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7UG1
 | | CDK2 liganded with para chloro ANS | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-chloroanilino)naphthalene-1-sulfonic acid, Cyclin-dependent kinase 2, ... | | Authors: | Schonbrunn, E, Martin, M. | | Deposit date: | 2022-03-23 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Allosteric inhibitors of CDK2
To Be Published
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6CKP
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4OIJ
 | | X-ray crystal structure of racemic non-glycosylated chemokine Ser-CCL1 | | Descriptor: | C-C motif chemokine 1, D-Ser-CCL1, SULFATE ION | | Authors: | Okamoto, R, Mandal, K, Sawaya, M.R, Kajihara, Y, Yeates, T.O, Kent, S.B.H. | | Deposit date: | 2014-01-19 | | Release date: | 2014-05-07 | | Last modified: | 2014-05-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | (Quasi-)Racemic X-ray Structures of Glycosylated and Non-Glycosylated Forms of the Chemokine Ser-CCL1 Prepared by Total Chemical Synthesis.
Angew.Chem.Int.Ed.Engl., 53, 2014
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6CLA
 | | 2.80 A MicroED structure of proteinase K at 6.0 e- / A^2 | | Descriptor: | Proteinase K | | Authors: | Hattne, J, Shi, D, Glynn, C, Zee, C.-T, Gallagher-Jones, M, Martynowycz, M.W, Rodriguez, J.A, Gonen, T. | | Deposit date: | 2018-03-02 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.8 Å) | | Cite: | Analysis of Global and Site-Specific Radiation Damage in Cryo-EM.
Structure, 26, 2018
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5UZG
 | | Crystal structure of Glorund qRRM1 domain | | Descriptor: | AT27789p, GLYCEROL, SULFATE ION | | Authors: | Teramoto, T, Hall, T.M.T. | | Deposit date: | 2017-02-26 | | Release date: | 2017-03-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.541 Å) | | Cite: | The Drosophila hnRNP F/H Homolog Glorund Uses Two Distinct RNA-Binding Modes to Diversify Target Recognition.
Cell Rep, 19, 2017
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5UZK
 | | Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor | | Descriptor: | 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Jacobs, M.D, Brown, K. | | Deposit date: | 2017-02-26 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6LJW
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-phenylazanylbenzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6CPG
 | | Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation | | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Aurora kinase A, Monobody | | Authors: | Otten, R, Kutter, S, Zorba, A, Padua, R.A.P, Koide, A, Koide, S, Kern, D. | | Deposit date: | 2018-03-13 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity.
Elife, 7, 2018
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7UWP
 | | Detergent-bound CYP51 from Acanthamoeba castellanii | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, PROTOPORPHYRIN IX CONTAINING FE, sterol 14a-demethylase | | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2022-05-03 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification of Potent and Selective Inhibitors of Acanthamoeba: Structural Insights into Sterol 14-Demethylase as a Key Drug Target
J.Med.Chem., 2024
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6CMJ
 | | Human CAMKK2 with GSK650393 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Williams, S.P, Reid, R.A, Price, D.J, Drewry, D.H. | | Deposit date: | 2018-03-05 | | Release date: | 2018-04-04 | | Last modified: | 2018-05-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model.
Bioorg. Med. Chem. Lett., 28, 2018
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7NJJ
 | | Proteinase K grown inside HARE serial crystallography chip | | Descriptor: | NITRATE ION, Proteinase K | | Authors: | Norton-Baker, B, Mehrabi, P, Boger, J, Schonherr, R, von Stetten, D, Schikora, H, Martin, R.W, Miller, R.J.D, Redecke, L, Schulz, E.C. | | Deposit date: | 2021-02-16 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A simple vapor-diffusion method enables protein crystallization inside the HARE serial crystallography chip.
Acta Crystallogr D Struct Biol, 77, 2021
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6AT8
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7BFL
 | | X-ray structure of SS-RNase-2 des116-120 | | Descriptor: | Angiogenin-1 | | Authors: | Sica, F, Russo Krauss, I, Troisi, R. | | Deposit date: | 2021-01-04 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | The structural features of an ancient ribonuclease from Salmo salar reveal an intriguing case of auto-inhibition.
Int.J.Biol.Macromol., 182, 2021
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7NJF
 | | Hen egg white lysozyme (HEWL) grown inside HARE serial crystallography chip | | Descriptor: | Lysozyme, SODIUM ION | | Authors: | Norton-Baker, B, Mehrabi, P, Boger, J, Schonherr, R, von Stetten, D, Schikora, H, Martin, R.W, Miller, R.J.D, Redecke, L, Schulz, E.C. | | Deposit date: | 2021-02-16 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A simple vapor-diffusion method enables protein crystallization inside the HARE serial crystallography chip.
Acta Crystallogr D Struct Biol, 77, 2021
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7NHU
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7NJE
 | | gamma(S)-crystallin 9-site deamidation mutant grown inside HARE serial crystallography chip | | Descriptor: | Gamma-crystallin S | | Authors: | Norton-Baker, B, Mehrabi, P, Boger, J, Schonherr, R, von Stetten, D, Schikora, H, Martin, R.W, Miller, R.J.D, Redecke, L, Schulz, E.C. | | Deposit date: | 2021-02-16 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A simple vapor-diffusion method enables protein crystallization inside the HARE serial crystallography chip.
Acta Crystallogr D Struct Biol, 77, 2021
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5V82
 | | PIM1 kinase in complex with Cpd17 (1-(6-(4,4-difluoropiperidin-3-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine) | | Descriptor: | 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.888 Å) | | Cite: | Discovery of 5-Azaindazole (GNE-955) as a Potent Pan-Pim Inhibitor with Optimized Bioavailability.
J. Med. Chem., 60, 2017
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7NKF
 | | Hen egg white lysozyme (HEWL) Grown inside (Not centrifuged) HARE serial crystallography chip. | | Descriptor: | Lysozyme, SODIUM ION | | Authors: | Norton-Baker, B, Mehrabi, P, Boger, J, Schonherr, R, von Stetten, D, Schikora, H, Martin, R.W, Miller, R.J.D, Redecke, L, Schulz, E.C. | | Deposit date: | 2021-02-17 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A simple vapor-diffusion method enables protein crystallization inside the HARE serial crystallography chip.
Acta Crystallogr D Struct Biol, 77, 2021
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5ULT
 | | HIV-1 wild Type protease with GRL-100-13A (a Crown-like Oxotricyclic Core as the P2-Ligand with the sulfonamide isostere as the P2' group) | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-01-25 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Design and Development of Highly Potent HIV-1 Protease Inhibitors with a Crown-Like Oxotricyclic Core as the P2-Ligand To Combat Multidrug-Resistant HIV Variants.
J. Med. Chem., 60, 2017
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