7Z9T
 
 | | Crystal structure of p38alpha C162S in complex with ATPgS and CAS 2094667-81-7 (in catalytic site, Y35 out), P 1 21 1 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide | | Authors: | Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R. | | Deposit date: | 2022-03-21 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway.
Nat Commun, 14, 2023
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6SEX
 | | X-ray structure of the gold/lysozyme adduct formed upon 21h exposure of protein crystals to compound 1 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Ferraro, G, Giorgio, A, Merlino, A. | | Deposit date: | 2019-07-30 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme.
Dalton Trans, 48, 2019
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6FUJ
 | | Complement factor D in complex with the inhibitor N-(3'-(aminomethyl)-[1,1'-biphenyl]-3-yl)-3-methylbutanamide | | Descriptor: | Complement factor D, ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide | | Authors: | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | | Deposit date: | 2018-02-27 | | Release date: | 2018-06-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
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6FXB
 | | Bovine beta-lactoglobulin variant A at pH 4.0 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Major allergen beta-lactoglobulin, NITRATE ION | | Authors: | Khan, S, Ipsen, R, Almdal, K, Svensson, B, Harris, P. | | Deposit date: | 2018-03-08 | | Release date: | 2018-05-23 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Revealing the Dimeric Crystal and Solution Structure of beta-Lactoglobulin at pH 4 and Its pH and Salt Dependent Monomer-Dimer Equilibrium.
Biomacromolecules, 19, 2018
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6FRQ
 | | Structure of tetragonal Hen Egg-White Lysozyme co-crystallized in presence of 100 mM Tb-Xo4 and 100 mM Potassium sodium tartrate tetrahydrate. | | Descriptor: | CHLORIDE ION, Lysozyme C, TERBIUM(III) ION | | Authors: | Engilberge, S, Riobe, F, Di Pietro, S, Wagner, T, Shima, S, Girard, E, Dumont, E, Maury, O. | | Deposit date: | 2018-02-16 | | Release date: | 2018-10-03 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Unveiling the Binding Modes of the Crystallophore, a Terbium-based Nucleating and Phasing Molecular Agent for Protein Crystallography.
Chemistry, 24, 2018
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7ZCB
 | | Human Pikachurin/EGFLAM N-terminal Fibronectin-III (1-2) domains | | Descriptor: | CHLORIDE ION, Pikachurin, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Pantalone, S, Savino, S, Viti, L.V, Forneris, F. | | Deposit date: | 2022-03-26 | | Release date: | 2023-07-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the photoreceptor synaptic assembly of the extracellular matrix protein pikachurin with the orphan receptor GPR179.
Sci.Signal., 16, 2023
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6FRX
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6SR1
 | | X-ray pump X-ray probe on lysozyme.Gd nanocrystals: 35 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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7YV1
 | | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor LUNA18 and KA30L Fab | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, KA30L Fab H-chain, ... | | Authors: | Irie, M, Fukami, T.A, Matsuo, A, Saka, K, Nishimura, M, Saito, H, Torizawa, T, Tanada, M, Ohta, A. | | Deposit date: | 2022-08-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.454 Å) | | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
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7YPP
 | | Structural basis of a superoxide dismutase from a tardigrade, Ramazzottius varieornatus strain YOKOZUNA-1. | | Descriptor: | CALCIUM ION, COPPER (II) ION, Superoxide dismutase [Cu-Zn], ... | | Authors: | Sim, K.-S, Fukuda, Y, Inoue, T. | | Deposit date: | 2022-08-04 | | Release date: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of a superoxide dismutase from a tardigrade: Ramazzottius varieornatus strain YOKOZUNA-1.
Acta Crystallogr.,Sect.F, 79, 2023
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6SR7
 | | Structure of the U1A variant A1-98 Y31H/Q36R/K98W | | Descriptor: | SULFATE ION, U1 small nuclear ribonucleoprotein A | | Authors: | Rosenbach, H, Span, I. | | Deposit date: | 2019-09-05 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Expanding crystallization tools for nucleic acid complexes using U1A protein variants.
J.Struct.Biol., 210, 2020
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7YUZ
 | | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784 | | Descriptor: | AP8784, GUANOSINE-5'-DIPHOSPHATE, IODIDE ION, ... | | Authors: | Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T. | | Deposit date: | 2022-08-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.878 Å) | | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
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6SNK
 | | Crystal structure of the Collagen VI alpha3 N2 domain | | Descriptor: | Collagen alpha-3(VI) chain | | Authors: | Gebauer, J.M, Degefa, H.S, Paulsson, M, Wagener, R, Baumann, U. | | Deposit date: | 2019-08-26 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of a collagen VI alpha 3 chain VWA domain array: adaptability and functional implications of myopathy causing mutations.
J.Biol.Chem., 295, 2020
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3BV3
 | | Morpholino pyrrolotriazine P38 Alpha Map Kinase inhibitor compound 2 | | Descriptor: | 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Sack, J.S. | | Deposit date: | 2008-01-04 | | Release date: | 2008-04-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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6SSV
 | | The structure of serpin from Schistosoma mansoni | | Descriptor: | Serpin, putative | | Authors: | De Benedetti, S, Gourlay, L. | | Deposit date: | 2019-09-09 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Structure, Immunoreactivity, and In Silico Epitope Determination of SmSPI S. mansoni Serpin for Immunodiagnostic Application.
Vaccines (Basel), 9, 2021
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6G4Z
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f | | Descriptor: | 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14 | | Authors: | Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
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6SO1
 | | Fragment N13569a in complex with MAP kinase p38-alpha | | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-28 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6G5Y
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6G62
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6SOI
 | | Fragment N13788a in complex with MAP kinase p38-alpha | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6SUR
 | | The Rab33B-Atg16L1 crystal structure | | Descriptor: | Autophagy-related protein 16-1, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Metje-Sprink, J, Kuehnel, K. | | Deposit date: | 2019-09-16 | | Release date: | 2020-08-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.467 Å) | | Cite: | Crystal structure of the Rab33B/Atg16L1 effector complex.
Sci Rep, 10, 2020
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3CBC
 | | Crystal structure of Siderocalin (NGAL, Lipocalin 2) Y106F complexed with Ferric Enterobactin | | Descriptor: | 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID, GLYCEROL, Neutrophil gelatinase-associated lipocalin, ... | | Authors: | Clifton, M.C, Pizaro, J.C, Strong, R.K. | | Deposit date: | 2008-02-21 | | Release date: | 2008-09-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | The siderocalin/enterobactin interaction: a link between mammalian immunity and bacterial iron transport.
J.Am.Chem.Soc., 130, 2008
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6SOT
 | | Fragment N11290a in complex with MAP kinase p38-alpha | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
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6SV9
 | | Non-terahertz irradiated structure of bovine trypsin (even frames of crystal x40) | | 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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5C0N
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