6X4D
 
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(cyclopropylmethyl)-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ678), a Non-nucleoside Inhibitor | | Descriptor: | 5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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8JD9
 | | Cyro-EM structure of the Na+/H+ antipoter SOS1 from Arabidopsis thaliana,class1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Sodium/hydrogen exchanger 7 | | Authors: | Yang, G.H, Zhang, Y.M, Zhou, J.Q, Jia, Y.T, Xu, X, Fu, P, Wu, H.Y. | | Deposit date: | 2023-05-13 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Structural basis for the activity regulation of Salt Overly Sensitive 1 in Arabidopsis salt tolerance.
Nat.Plants, 9, 2023
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8V9M
 | | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (R)-3-amino-5,5-difluorocyclohex-1-ene-1-carboxylic acid. | | Descriptor: | 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid, GLYCEROL, Ornithine aminotransferase, ... | | Authors: | Vargas, A.L, Devitt, A, Kaley, N, Silverman, R, Liu, D. | | Deposit date: | 2023-12-08 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Design, Synthesis, and Mechanistic Studies of ( R )-3-Amino-5,5-difluorocyclohex-1-ene-1-carboxylic Acid as an Inactivator of Human Ornithine Aminotransferase.
Acs Chem.Biol., 19, 2024
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6NLM
 | | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 15) | | Descriptor: | 4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | Deposit date: | 2019-01-08 | | Release date: | 2019-05-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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7R59
 | | PARP2 catalytic domain in complex with OUL245 | | Descriptor: | GLYCEROL, Poly [ADP-ribose] polymerase 2, [1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol | | Authors: | Galera-Prat, A, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-10 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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5Y0G
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7R5D
 | | PARP15 catalytic domain in complex with OUL234 | | Descriptor: | 6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-10 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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7R5X
 | | Tankyrase 2 in complex with an inhibitor (OUL211) | | Descriptor: | 7-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ... | | Authors: | Sowa, S.T, Lehtio, L. | | Deposit date: | 2022-02-11 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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6ZDL
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with GlcIFG and hexatungstotellurate(VI) TEW | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, 6-tungstotellurate(VI), ... | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-14 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5JAM
 | | Yersinia pestis FabV variant T276V | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | | Deposit date: | 2016-04-12 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase.
Biochemistry, 55, 2016
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6XJE
 | | Triuret Hydrolase (TrtA) from Herbaspirillum sp. BH-1 C162S bound with triuret | | Descriptor: | 1,2-ETHANEDIOL, Cysteine hydrolase, tricarbonodiimidic diamide | | Authors: | Tassoulas, L.T, Elias, M.H, Wackett, L.P. | | Deposit date: | 2020-06-23 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of an ultraspecific triuret hydrolase (TrtA) establishes the triuret biodegradation pathway.
J.Biol.Chem., 296, 2020
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7RXX
 | | Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine and two sulfate in the active site | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15-PENTAOXAHEPTADECANE, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | | Authors: | Fedorov, E, Niland, C.N, Schramm, V.L, Ghosh, A. | | Deposit date: | 2021-08-23 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Mechanism of Triphosphate Hydrolysis by Human MAT2A at 1.07 angstrom Resolution.
J.Am.Chem.Soc., 143, 2021
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5Y0X
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5Y13
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9HLY
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5Y0F
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7T9O
 | | HIV Integrase in complex with Compound-25 | | Descriptor: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ... | | Authors: | Khan, J.A, Lewis, H, Kish, K. | | Deposit date: | 2021-12-19 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
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9OOI
 | | Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and antifolate 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid (OG7 or TSD001) | | Descriptor: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, dihydrofolate reductase | | Authors: | Frey, K.M, Goodey, N.M, Kwarteng, S. | | Deposit date: | 2025-05-15 | | Release date: | 2025-08-27 | | Last modified: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | A virtual screening strategy to repurpose antifolate compounds as W.bancrofti DHFR inhibitors.
Bioorg.Med.Chem.Lett., 129, 2025
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9VJM
 | | Structure of the plant diacylglycerol O-acyltransferase 1 C246A mutant | | Descriptor: | 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate, Diacylglycerol O-acyltransferase 1, OLEIC ACID | | Authors: | Liu, X.Y, Li, J.J, Song, D.F, Liu, Z.F. | | Deposit date: | 2025-06-21 | | Release date: | 2025-11-05 | | Last modified: | 2025-11-12 | | Method: | ELECTRON MICROSCOPY (3.28 Å) | | Cite: | Structural mechanisms underlying the free fatty acid-mediated regulation of DIACYLGLYCEROL O-ACYLTRANSFERASE 1 in Arabidopsis.
Plant Cell, 37, 2025
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9VK0
 | | Structure of the plant diacylglycerol O-acyltransferase 1 in complex with triacylglycerol and free fatty acid | | Descriptor: | 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate, Diacylglycerol O-acyltransferase 1, OLEIC ACID | | Authors: | Liu, X.Y, Li, J.J, Song, D.F, Liu, Z.F. | | Deposit date: | 2025-06-22 | | Release date: | 2025-11-05 | | Last modified: | 2025-11-12 | | Method: | ELECTRON MICROSCOPY (3.01 Å) | | Cite: | Structural mechanisms underlying the free fatty acid-mediated regulation of DIACYLGLYCEROL O-ACYLTRANSFERASE 1 in Arabidopsis.
Plant Cell, 37, 2025
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6XX9
 | | Arabidopsis thaliana Casein Kinase 2 (CK2) alpha-1 crystal form III | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Casein kinase II subunit alpha-1, SULFATE ION | | Authors: | Demulder, M, De Veylder, L, Loris, R. | | Deposit date: | 2020-01-27 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystal structure of Arabidopsis thaliana casein kinase 2 alpha 1.
Acta Crystallogr.,Sect.F, 76, 2020
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6XZ3
 | | Crystal structure of TLNRD1 4-helix bundle | | Descriptor: | 1,2-ETHANEDIOL, Talin rod domain-containing protein 1 | | Authors: | Cowell, A, Singh, A.K, Brown, D.G, Goult, B.T. | | Deposit date: | 2020-02-01 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Talin rod domain-containing protein 1 (TLNRD1) is a novel actin-bundling protein which promotes filopodia formation.
J.Cell Biol., 220, 2021
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7ZJT
 | | Crystal structure of HsaD from Mycobacterium tuberculosis at 1.96 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, CHLORIDE ION | | Authors: | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | Deposit date: | 2022-04-11 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
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7PZ1
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH8535 | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide, GLYCEROL, ... | | Authors: | Scaletti, E.R, Helleday, T, Stenmark, P. | | Deposit date: | 2021-10-11 | | Release date: | 2022-11-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Optimization of N-Piperidinyl-Benzimidazolone Derivatives as Potent and Selective Inhibitors of 8-Oxo-Guanine DNA Glycosylase 1.
Chemmedchem, 18, 2023
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8EUV
 | | Cryo-EM structure of HIV-1 BG505 DS-SOSIP ENV trimer bound to VRC34.01-COMBO1 FAB | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | Pletnev, S, Kwong, P. | | Deposit date: | 2022-10-19 | | Release date: | 2023-09-27 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Antibody-directed evolution reveals a mechanism for enhanced neutralization at the HIV-1 fusion peptide site.
Nat Commun, 14, 2023
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