8CFZ
 
 | | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H09 | | Descriptor: | 1-[2,4-bis(fluoranyl)phenyl]-2-(3,4-dihydro-1,2,4-triazol-2-yl)ethanone, ADENINE, Adenosylhomocysteinase, ... | | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | | Deposit date: | 2023-02-03 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H09
To be published
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5MXZ
 | | Kustc0563 Y40F mutant | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Cytochrome c-552 Ks_3358, ... | | Authors: | Mohd, A, Barends, T. | | Deposit date: | 2017-01-25 | | Release date: | 2018-02-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Function of the c-type cytochrome Kustc0563 from Kuenenia stuttgartiensis
To Be Published
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7QPH
 | | Crystal structure of mouse CARM1 in complex with histone H3_22-31 K27 acetylated | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol, 1,2-ETHANEDIOL, Histone H3 22-31 K27 acetylated, ... | | Authors: | Marechal, N, Cura, V, Troffer-Charlier, N, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2022-01-04 | | Release date: | 2023-01-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | CARM1 Transition State Mimics
To Be Published
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8OUW
 | | Cryo-EM structure of CMG helicase bound to TIM-1/TIPN-1 and homodimeric DNSN-1 on fork DNA (Caenorhabditis elegans) | | Descriptor: | Cell division control protein 45 homolog, DNA Lagging Strand Template, DNA Leading Strand Template, ... | | Authors: | Jenkyn-Bedford, M, Yeeles, J.T.P, Labib, K.P.M. | | Deposit date: | 2023-04-25 | | Release date: | 2023-08-16 | | Last modified: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.75 Å) | | Cite: | DNSN-1 recruits GINS for CMG helicase assembly during DNA replication initiation in Caenorhabditis elegans.
Science, 381, 2023
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8U49
 | | The Apo Crystal Structure of BlCel9A from Glycoside Hydrolase Family 9 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Araujo, E.A, Polikarpov, I. | | Deposit date: | 2023-09-10 | | Release date: | 2024-02-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular mechanism of cellulose depolymerization by the two-domain BlCel9A enzyme from the glycoside hydrolase family 9.
Carbohydr Polym, 329, 2024
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7QRB
 | | Crystal structure of CK1 delta in complex with PK-09-129 | | Descriptor: | 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide, Casein kinase I isoform delta, SULFATE ION | | Authors: | Chaikuad, A, Khirsariya, P, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-01-10 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of Potent and Exquisitely Selective Inhibitors of Kinase CK1 with Tunable Isoform Selectivity.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6WAA
 | | K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and compound 34 (7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one, CHLORIDE ION, ... | | Authors: | Noeske, J, Shu, W, Bellamacina, C. | | Deposit date: | 2020-03-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Topoisomerase Inhibitors Addressing Fluoroquinolone Resistance in Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
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7QON
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8DE2
 | | TEM-1 beta-lactamase A237Y mutant covalently bound to avibactam, a room temperature structure | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase TEM | | Authors: | Ji, Z, Boxer, S.G, Mathews, I.I. | | Deposit date: | 2022-06-19 | | Release date: | 2022-09-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Protein Electric Fields Enable Faster and Longer-Lasting Covalent Inhibition of beta-Lactamases.
J.Am.Chem.Soc., 144, 2022
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9GTY
 | | RIPK1 in complex with AZ"320 | | Descriptor: | (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione, 7-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]sulfonylphenyl]quinoline, DIMETHYL SULFOXIDE, ... | | Authors: | Petersen, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-07-16 | | Last modified: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.145 Å) | | Cite: | Discovery and Validation of a Novel Class of Necroptosis Inhibitors Targeting RIPK1.
Acs Chem.Biol., 20, 2025
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5GV4
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7ZWB
 | | human Carbonic Anhydrase II in complex with 4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide | | Descriptor: | 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | First-in-Class Dual Targeting Compounds for the Management of Seizures in Glucose Transporter Type 1 Deficiency Syndrome.
J.Med.Chem., 66, 2023
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5MSA
 | | Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, CITRIC ACID, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2017-01-02 | | Release date: | 2018-01-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of human carbonic anhydrase
isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
To be published
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8Z05
 | | The structure of HLA-A*0201 complex with peptide from SARS-CoV-2 N222-230 LLLDRLNKL(BA.2.86/JN.1) | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A alpha chain, ... | | Authors: | Zhang, J.N, Tian, J.M, Liu, J. | | Deposit date: | 2024-04-09 | | Release date: | 2025-01-29 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | T cell immune evasion by SARS-CoV-2 JN.1 escapees targeting two cytotoxic T cell epitope hotspots.
Nat.Immunol., 26, 2025
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9EC2
 | | Crystal structure of SAMHD1 dimer bound to an inhibitor obtained from high-throughput chemical tethering to the guanine antiviral acyclovir | | Descriptor: | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION, N-[5-({2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl}amino)-5-oxopentyl]-4,7-dibromo-3-hydroxynaphthalene-2-carboxamide | | Authors: | Egleston, M, Dong, L, Howlader, A.H, Bhat, S, Orris, B, Lopez-Rovira, L.M, Bianchet, M.A, Greenberg, M.M, Stivers, J.T. | | Deposit date: | 2024-11-13 | | Release date: | 2025-03-12 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Inhibitors of SAMHD1 Obtained from Chemical Tethering to the Guanine Antiviral Acyclovir.
Biochemistry, 64, 2025
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7SWJ
 | | KirBac1.1 mutant - I131C | | Descriptor: | Inward rectifier potassium channel | | Authors: | Amani, R, Wylie, B.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-02-02 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Water Accessibility Refinement of the Extended Structure of KirBac1.1 in the Closed State.
Front Mol Biosci, 8, 2021
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4RA4
 | | Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-piperidin-4-yl)-7-(2-fluoro-phenyl)-4-methyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) | | Descriptor: | (1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, Protein kinase C | | Authors: | Argiriadi, M.A, George, D.M. | | Deposit date: | 2014-09-09 | | Release date: | 2014-10-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Optimized Protein Kinase C theta (PKC theta ) Inhibitors Reveal Only Modest Anti-inflammatory Efficacy in a Rodent Model of Arthritis.
J.Med.Chem., 58, 2015
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4ZFK
 | | Ergothioneine-biosynthetic Ntn hydrolase EgtC with glutamine | | Descriptor: | 1,2-ETHANEDIOL, Amidohydrolase EgtC, GLUTAMINE | | Authors: | Vit, A, Seebeck, F.P, Blankenfeldt, W. | | Deposit date: | 2015-04-21 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure of the Ergothioneine-Biosynthesis Amidohydrolase EgtC.
Chembiochem, 16, 2015
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8ZQ2
 | | The crystal structure of PDE4D with isoaurostatin derivatives 2-1 | | Descriptor: | (3~{Z})-3-[(3-ethoxy-4-methoxy-phenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one, 3',5'-cyclic-AMP phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2024-05-31 | | Release date: | 2025-02-12 | | Last modified: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2.10001445 Å) | | Cite: | Structure-based optimization of isoaurostatin as novel PDE4 inhibitors with anti-fibrotic effects
Chin.Chem.Lett., 2024
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1DQ8
 | | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH HMG AND COA | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-HYDROXY-3-METHYL-GLUTARIC ACID, COENZYME A, ... | | Authors: | Istvan, E.S, Palnitkar, M, Buchanan, S.K, Deisenhofer, J. | | Deposit date: | 1999-12-30 | | Release date: | 2000-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the catalytic portion of human HMG-CoA reductase: insights into regulation of activity and catalysis.
EMBO J., 19, 2000
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7WYR
 | | Crystal structure of Cypovirus Polyhedra mutant fused with CLN025 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Polyhedrin fused with CLN025 | | Authors: | Kojima, M, Abe, S, Hirata, K, Yamashita, K, Ueno, T. | | Deposit date: | 2022-02-16 | | Release date: | 2023-02-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Engineering of an in-cell protein crystal for fastening a metastable conformation of a target miniprotein.
Biomater Sci, 11, 2023
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6I5Y
 | | Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-adenosine | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE, Tyrosine--tRNA ligase | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-11-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.
Eur.J.Med.Chem., 173, 2019
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8RHX
 | | Crystal Structure of Trypanosoma brucei PTR1 in complex with the cofactor and inhibitor P32 | | Descriptor: | 1-[4,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Pozzi, C, Mangani, S, Landi, G. | | Deposit date: | 2023-12-17 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Identification of Innovative Folate Inhibitors Leveraging the Amino Dihydrotriazine Motif from Cycloguanil for Their Potential as Anti- Trypanosoma brucei Agents.
Acs Infect Dis., 10, 2024
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8Z6S
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8ZQ1
 | | The crystal structure of PDE4D with isoaurostatin derivatives 1-12 | | Descriptor: | (3~{E})-3-[(3,4-dimethoxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one, 3',5'-cyclic-AMP phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2024-05-31 | | Release date: | 2025-02-12 | | Last modified: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2.200001 Å) | | Cite: | Structure-based optimization of isoaurostatin as novel PDE4 inhibitors with anti-fibrotic effects
Chin.Chem.Lett., 2024
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