6FW8
 
 | | Crystal structure of L-tryptophan oxidase VioA from Chromobacterium violaceum in complex with 5-Methyl-L-Tryptophan | | Descriptor: | 5-methyl-L-tryptophan, FLAVIN-ADENINE DINUCLEOTIDE, Flavin-dependent L-tryptophan oxidase VioA, ... | | Authors: | Lai, H.E, Morgan, M, Moore, S, Freemont, P. | | Deposit date: | 2018-03-05 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A GenoChemetic strategy for derivatization of the violacein natural product scaffold
Biorxiv, 2019
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8AXU
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075297) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-09-01 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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6ZEU
 | | Crystal structure of proteinase K lamella by electron diffraction with a 50 micrometre C2 condenser aperture | | Descriptor: | CALCIUM ION, Proteinase K | | Authors: | Evans, G, Zhang, P, Beale, E.V, Waterman, D.G. | | Deposit date: | 2020-06-16 | | Release date: | 2020-10-14 | | Last modified: | 2024-02-14 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.004 Å) | | Cite: | A Workflow for Protein Structure Determination From Thin Crystal Lamella by Micro-Electron Diffraction.
Front Mol Biosci, 7, 2020
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5EQX
 | | Crystal structure of human Desmoglein-3 ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Harrison, O.J, Brasch, J, Shapiro, L. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structural basis of adhesive binding by desmocollins and desmogleins.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6QGF
 | | Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer | | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | Authors: | Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-01-11 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
J. Am. Chem. Soc., 141, 2019
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6FWB
 | | Crystal structure of Mat2A at 1.79 Angstron resolution | | Descriptor: | GLYCEROL, S-adenosylmethionine synthase isoform type-2, SODIUM ION, ... | | Authors: | Zhou, A, Wei, Z, Bai, J, Wang, H. | | Deposit date: | 2018-03-06 | | Release date: | 2019-03-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Identification of a natural inhibitor of methionine adenosyltransferase 2A regulating one-carbon metabolism in keratinocytes.
Ebiomedicine, 39, 2019
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7K9R
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain | | Descriptor: | CHLORIDE ION, Hsp90-like protein | | Authors: | Kuntz, D.A, Kenney, T, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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8RZB
 | | IL-1beta in complex with covalent DEL hit | | Descriptor: | 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid, Interleukin-1 beta | | Authors: | Rondeau, J.-M, Lehmann, S. | | Deposit date: | 2024-02-12 | | Release date: | 2024-05-22 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.836 Å) | | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches.
J.Med.Chem., 67, 2024
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6ZF9
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound SSR4 | | Descriptor: | 1,2-ETHANEDIOL, 3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole, Bromodomain-containing protein 4 | | Authors: | Krojer, T, Martinez-Cartro, M, Picaud, S, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Barril, X, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-16 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound SSR4
To Be Published
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5V5U
 | | Crystal structure of leucine-rich protein regulator, ElrR, from Enterococcus faecalis | | Descriptor: | Conserved domain protein | | Authors: | De Groote, M.C.R, Camargo, I.L, Serror, P, Horjales, E. | | Deposit date: | 2017-03-15 | | Release date: | 2018-09-19 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.278 Å) | | Cite: | Crystal structure of leucine-rich protein regulator, ElrR, from Enterococcus faecalis
To be published
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8ATS
 | | Small molecular stabilizer for C-RAF (pS259) and 14-3-3 (1075306) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide, CHLORIDE ION, ... | | Authors: | Visser, E.J, Overmans, M.J.A.M, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-24 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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7QXO
 | | The structure of T. forsythia NanH | | Descriptor: | (2~{R},4~{S},5~{S},6~{S})-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{R},5~{R})-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-2-yl]methoxy]oxane-2-carboxylic acid, BNR/Asp-box repeat protein | | Authors: | Rafferty, J, Stafford, G, Satur, M. | | Deposit date: | 2022-01-26 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and functional characterisation of a stable, broad-specificity multimeric sialidase from the oral pathogen Tannerella forsythia.
Biochem.J., 479, 2022
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6YTA
 | | CLK1 bound with imidazopyridazine (Cpd 1) | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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5ERX
 | | Crystal Structure of APO MenD from M. tuberculosis - I222 | | Descriptor: | 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase | | Authors: | Johnston, J.M, Jirgis, E.N.M, Bashiri, G, Bulloch, E.M.M, Baker, E.N. | | Deposit date: | 2015-11-16 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.729 Å) | | Cite: | Structural Views along the Mycobacterium tuberculosis MenD Reaction Pathway Illuminate Key Aspects of Thiamin Diphosphate-Dependent Enzyme Mechanisms.
Structure, 24, 2016
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8ALT
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1075311) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.V, Ottmann, C. | | Deposit date: | 2022-08-01 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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7QC5
 | | Crystal structure of human wild type transthyretin in complex with (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone compound | | Descriptor: | (3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone, Transthyretin | | Authors: | Varejao, N, Pinheiro, F, Pallares, I, Ventura, S, Reverter, D. | | Deposit date: | 2021-11-22 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Development of a Highly Potent Transthyretin Amyloidogenesis Inhibitor: Design, Synthesis, and Evaluation.
J.Med.Chem., 65, 2022
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8AUY
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1080298) | | Descriptor: | 14-3-3 protein sigma, Estrogen receptor, MAGNESIUM ION, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-26 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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7QD3
 | | Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with morpholine | | Descriptor: | Cholinephosphate cytidylyltransferase, morpholine | | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | | Deposit date: | 2021-11-26 | | Release date: | 2022-12-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors
To Be Published
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6YTG
 | | CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) | | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Huber, K, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6QGY
 | | Crystal structure of E.coli BamA beta-barrel in complex with nanobody B12 | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, NanoB12, Outer membrane protein assembly factor BamA | | Authors: | Hartmann, J.-B, Kaur, H, Jakob, R.P, Zahn, M, Zimmermann, I, Seeger, M, Maier, T, Hiller, S. | | Deposit date: | 2019-01-14 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.509 Å) | | Cite: | Identification of conformation-selective nanobodies against the membrane protein insertase BamA by an integrated structural biology approach.
J.Biomol.Nmr, 73, 2019
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6G67
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8AS1
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1076398) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-(4-phenylazanylpiperidin-4-yl)carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-17 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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7K5E
 | | 1.75 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor JAG-5-7 | | Descriptor: | 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | | Deposit date: | 2020-09-16 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells.
Acs Infect Dis., 7, 2021
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8SWB
 | | RNase H complex with streopure ASO and RNA | | Descriptor: | DI(HYDROXYETHYL)ETHER, DNA (5'-R(*(OMC)P*(N7X)P*(T39)P*(C5L)P*(A2M))-D(P*(SC)P*(PST)P*(SC)P*AP*(SC)P*(SC)P*(RC)P*(AS)P*(SC)P*(PST))-R(P*(6OO)P*(RFJ)P*(6OO)P*(6OO)P*(6NW))-3'), GLYCEROL, ... | | Authors: | Cho, Y.-J, Iwamoto, N. | | Deposit date: | 2023-05-18 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of RNase H/RNA/PS-ASO complex at an atomic level
To Be Published
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5EJ4
 | | EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 15 min | | Descriptor: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, FORMIC ACID, ... | | Authors: | Song, H.G, Dong, C, Chen, Y.Z, Sun, Y.R, Guo, Z.H. | | Deposit date: | 2015-11-01 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | A Thiamine-Dependent Enzyme Utilizes an Active Tetrahedral Intermediate in Vitamin K Biosynthesis
J.Am.Chem.Soc., 138, 2016
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