8XFM
| The Crystal Structure of MNK2 from Biortus. | Descriptor: | 1,2-ETHANEDIOL, 5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one, MAP kinase-interacting serine/threonine-protein kinase 2, ... | Authors: | Wang, F, Cheng, W, Yuan, Z, Qi, J, Li, J. | Deposit date: | 2023-12-14 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Crystal Structure of MNK2 from Biortus. To Be Published
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8WDX
| Crystal structure of human FABP4 complexed with C3 | Descriptor: | 1,2-ETHANEDIOL, 2-[(3-chloranyl-2-phenyl-phenyl)amino]-6-methyl-benzoic acid, Fatty acid-binding protein, ... | Authors: | Xie, H, Chen, G.F, Xu, Y.C. | Deposit date: | 2023-09-16 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-based design of potent FABP4 inhibitors with high selectivity against FABP3. Eur.J.Med.Chem., 264, 2023
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6SR3
| X-ray pump X-ray probe on lysozyme.Gd nanocrystals: 62 fs time delay | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | Authors: | Kloos, M, Gorel, A, Nass, K. | Deposit date: | 2019-09-04 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural dynamics in proteins induced by and probed with X-ray free-electron laser pulses. Nat Commun, 11, 2020
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4ZK0
| Psoriasis pathogenesis - Pso p27 constitute a compact structure forming large aggregates. High pH structure | Descriptor: | Serpin B4, ZINC ION | Authors: | Helland, R, Lysvand, H, Slupphaug, G, Iversen, O.J. | Deposit date: | 2015-04-29 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Psoriasis pathogenesis - Pso p27 constitutes a compact structure forming large aggregates. Biochem Biophys Rep, 2, 2015
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6SHH
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4ZDZ
| Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) Y140F mutant complexed with fluconazole | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sagatova, A, Keniya, M.V, Wilson, R.K, Tyndall, J.D.A, Monk, B.C. | Deposit date: | 2015-04-20 | Release date: | 2016-03-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase. Sci Rep, 6, 2016
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6FSH
| Crystal structure of hybrid P450 OxyBtei(BC/FGvan) | Descriptor: | ACETATE ION, OxyB protein, POTASSIUM ION, ... | Authors: | Brieke, C, Tarnawski, M, Greule, A, Cryle, M.J. | Deposit date: | 2018-02-19 | Release date: | 2018-05-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Investigating Cytochrome P450 specificity during glycopeptide antibiotic biosynthesis through a homologue hybridization approach. J. Inorg. Biochem., 185, 2018
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4ZEA
| Endothiapepsin in complex with fragment B91 | Descriptor: | 1,2-ETHANEDIOL, 2-IMINOBIOTIN, ACETATE ION, ... | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | Deposit date: | 2015-04-20 | Release date: | 2016-05-04 | Last modified: | 2016-05-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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5UU1
| Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to BI-D1870 | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase VRK2 | Authors: | Counago, R.M, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2017-02-15 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations. Sci Rep, 7, 2017
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4ZLT
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6FVF
| The Structure of CK2alpha with CCh503 bound | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate | Authors: | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | Deposit date: | 2018-03-02 | Release date: | 2019-06-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors. Sci Rep, 9, 2019
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4ZMN
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6SVD
| Non-terahertz irradiated structure of bovine trypsin (even frames of crystal x41) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | Deposit date: | 2019-09-18 | Release date: | 2020-01-22 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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4ZMX
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6SVW
| Reference structure of bovine trypsin (even frames of crystal x33) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | Deposit date: | 2019-09-19 | Release date: | 2020-01-22 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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6SW0
| Reference structure of bovine trypsin (odd frames of crystal x34) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Ahlberg Gagner, V, Lundholm, I, Garcia-Bonete, M.J, Rodilla, H, Friedman, R, Zhaunerchyk, V, Bourenkov, G, Schneider, T, Stake, J, Katona, G. | Deposit date: | 2019-09-19 | Release date: | 2020-01-22 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Clustering of atomic displacement parameters in bovine trypsin reveals a distributed lattice of atoms with shared chemical properties. Sci Rep, 9, 2019
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5V9O
| KRAS G12C inhibitor | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Westover, K, Lu, J. | Deposit date: | 2017-03-23 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C. Cell Chem Biol, 24, 2017
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6G4J
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4LT2
| HEWL co-crystallized with Carboplatin in non-NaCl conditions: crystal 2 processed using the EVAL software package | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Schreurs, A.M.M, Helliwell, J.R. | Deposit date: | 2013-07-23 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carboplatin binding to a model protein in non-NaCl conditions to eliminate partial conversion to cisplatin, and the use of different criteria to choose the resolution limit To be Published
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8X5L
| The Crystal Structure of PRKACA from Biortus. | Descriptor: | (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium, SODIUM ION, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Wang, F, Cheng, W, Lv, Z, Lin, D, Pan, W. | Deposit date: | 2023-11-17 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | The Crystal Structure of PRKACA from Biortus. To Be Published
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4LXA
| Crystal Structure of Human Beta Secretase in Complex with Compound 11a | Descriptor: | (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL, ... | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2013-07-29 | Release date: | 2013-08-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg.Med.Chem.Lett., 23, 2013
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8WCC
| Cryo-EM structure of the CHA-bound mTAAR1 complex | Descriptor: | CYCLOHEXYLAMMONIUM ION, Trace amine-associated receptor 1 | Authors: | Rong, N.K, Guo, L.L, Zhang, M.H, Li, Q, Yang, F, Sun, J.P. | Deposit date: | 2023-09-11 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.04 Å) | Cite: | Structural and signaling mechanisms of TAAR1 enabled preferential agonist design. Cell, 186, 2023
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4ZP5
| MAP4K4 in complex with inhibitor | Descriptor: | 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide, Mitogen-activated protein kinase kinase kinase kinase 4 | Authors: | Liu, S. | Deposit date: | 2015-05-07 | Release date: | 2016-10-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structure of MAP4K4 complex To Be Published
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7RTQ
| Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide | Descriptor: | N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51 | Authors: | Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z. | Deposit date: | 2021-08-13 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Relaxed Substrate Requirements of Sterol 14 alpha-Demethylase from Naegleria fowleri Are Accompanied by Resistance to Inhibition. J.Med.Chem., 64, 2021
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4ZKS
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