8Q6H
 
 | | HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11) | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ... | | Authors: | Somers, D.O. | | Deposit date: | 2023-08-11 | | Release date: | 2023-12-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
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4WUY
 | | Crystal Structure of Protein Lysine Methyltransferase SMYD2 in complex with LLY-507, a Cell-Active, Potent and Selective Inhibitor | | Descriptor: | 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide, GLYCEROL, N-lysine methyltransferase SMYD2, ... | | Authors: | Nguyen, H, Allali-Hassani, A, Antonysamy, S, Chang, S, Chen, L.H, Curtis, C, Emtage, S, Fan, L, Gheyi, T, Li, F, Liu, S, Martin, J.R, Mendel, D, Olsen, J.B, Pelletier, L, Shatseva, T, Wu, S, Zhang, F.F, Arrowsmith, C.H, Brown, P.J, Campbell, R.M, Garcia, B.A, Barsyte-Lovejoy, D, Mader, M, Vedadi, M. | | Deposit date: | 2014-11-04 | | Release date: | 2015-04-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | LLY-507, a Cell-active, Potent, and Selective Inhibitor of Protein-lysine Methyltransferase SMYD2.
J.Biol.Chem., 290, 2015
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1EUN
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8G7Y
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4RLJ
 | | Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis | | Descriptor: | (3R)-hydroxyacyl-ACP dehydratase subunit HadA, (3R)-hydroxyacyl-ACP dehydratase subunit HadB, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ... | | Authors: | Li, J, Dong, Y, Rao, Z.H. | | Deposit date: | 2014-10-17 | | Release date: | 2015-10-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Molecular basis for the inhibition of beta-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Protein Cell, 6, 2015
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6P69
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6WU8
 | | Structure of human SHP2 in complex with inhibitor IACS-13909 | | Descriptor: | 1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Joseph, S, Rodenberger, A. | | Deposit date: | 2020-05-04 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Allosteric SHP2 Inhibitor, IACS-13909, Overcomes EGFR-Dependent and EGFR-Independent Resistance Mechanisms toward Osimertinib.
Cancer Res., 80, 2020
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6WSI
 | | Intact cis-2,3-epoxysuccinic acid bound to Isocitrate Lyase-1 from Mycobacterium tuberculosis | | Descriptor: | (2R,3S)-oxirane-2,3-dicarboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Krieger, I.V, Mellott, D, Meek, T.D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | Covalent Inactivation of Mycobacterium tuberculosis Isocitrate Lyase by cis -2,3-Epoxy-Succinic Acid.
Acs Chem.Biol., 16, 2021
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7PV8
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6WI8
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6WE7
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7S6T
 | | Complex structure of Methane monooxygenase hydroxylase and regulatory subunit H33A | | Descriptor: | 1,2-ETHANEDIOL, BENZOIC ACID, FE (III) ION, ... | | Authors: | Johns, J.C, Banerjee, R, Semonis, M.M, Shi, K, Aihara, H, Lipscomb, J.D. | | Deposit date: | 2021-09-14 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | X-ray Crystal Structures of Methane Monooxygenase Hydroxylase Complexes with Variants of Its Regulatory Component: Correlations with Altered Reaction Cycle Dynamics.
Biochemistry, 61, 2022
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6YWL
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, MAGNESIUM ION, ... | | Authors: | Schroeder, M, Ni, X, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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8DV0
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8PFK
 | | RNA structure with 1-methylpseudouridine, C2 space group | | Descriptor: | MAGNESIUM ION, RNA (12-mer) | | Authors: | Spingler, B, McAuley, K, Nievergelt, P, Thorn, A. | | Deposit date: | 2023-06-16 | | Release date: | 2024-01-31 | | Last modified: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (1.321 Å) | | Cite: | RNA oligomers at atomic resolution containing 1-methylpseudouridine, an essential building block of mRNA vaccines.
Chemmedchem, 19, 2024
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8PTQ
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5l | | Descriptor: | 1,2-ETHANEDIOL, Monoglyceride lipase, methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate | | Authors: | Butini, S, Grether, U, Benz, J, Leibrock, L, Maramai, S, Papa, A, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8PTC
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5d | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3~{R},4~{S})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde, Monoglyceride lipase | | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8R33
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6WPN
 | | Crystal structure of a putative oligosaccharide periplasmic-binding protein from Synechococcus sp. MITs9220 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Substrate-binding protein | | Authors: | Ford, B.A, Michie, K.A, Paulsen, I.T, Mabbutt, B.C, Shah, B.S. | | Deposit date: | 2020-04-27 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Novel functional insights into a modified sugar-binding protein from Synechococcus MITS9220.
Sci Rep, 12, 2022
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4TTI
 | | Crystal structure of double mutant E. Coli purine nucleoside phosphorylase with 4 FMC molecules | | Descriptor: | (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol, PHOSPHATE ION, Purine nucleoside phosphorylase DeoD-type, ... | | Authors: | Stefanic, Z, Bzowska, A. | | Deposit date: | 2014-06-21 | | Release date: | 2015-07-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystallographic snapshots of ligand binding to hexameric purine nucleoside phosphorylase and kinetic studies give insight into the mechanism of catalysis.
Sci Rep, 8, 2018
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7QDN
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9EOB
 | | Engineered GH181 sialidase from Akkermansia muciniphila | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pichler, M.J, Banerjee, S, Nielsen, T.S, Morth, J.P, Abou Hachem, M. | | Deposit date: | 2024-03-14 | | Release date: | 2025-03-26 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Engineered GH181 sialidase from Akkermansia muciniphila
Acs Catalysis, 2025
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4WMU
 | | STRUCTURE OF MBP-MCL1 BOUND TO ligand 2 AT 1.55A | | Descriptor: | 1,2-ETHANEDIOL, 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, FORMIC ACID, ... | | Authors: | Clifton, M.C, Faiman, J.W. | | Deposit date: | 2014-10-09 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1.
Plos One, 10, 2015
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6P5V
 | | Structure of DCN1 bound to N-((4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-methylbenzamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Lysozyme,DCN1-like protein 1 fusion, N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide | | Authors: | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | | Deposit date: | 2019-05-31 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.398 Å) | | Cite: | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation.
J.Med.Chem., 62, 2019
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6X4K
 | | PANK3 complex structure with compound PZ-2890 | | Descriptor: | 1,2-ETHANEDIOL, 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide, CHLORIDE ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-05-22 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Bioorg.Med.Chem., 52, 2021
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