6IMB
 
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | Authors: | Zhang, X, Su, H, Xu, Y. | | Deposit date: | 2018-10-22 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6IMI
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | Authors: | Zhang, X, Su, H, Xu, Y. | | Deposit date: | 2018-10-23 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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9CXO
 | | Crystal structure of Human FN3K(D217S) mutant bound with ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Garg, A, On, K.F, Joshua-tor, L. | | Deposit date: | 2024-07-31 | | Release date: | 2024-12-18 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | The molecular basis of Human FN3K mediated phosphorylation of glycated substrates.
Nat Commun, 16, 2025
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8OWQ
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8RKQ
 | | Structure of human DELTA-1-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) complexed with the molecular tweezer CLR01 | | Descriptor: | (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene, Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial | | Authors: | Porfetye, A.T, Vetter, I.R. | | Deposit date: | 2023-12-28 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | How Do Molecular Tweezers Bind to Proteins? Lessons from X-ray Crystallography.
Molecules, 29, 2024
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8XHU
 | | Crystal structure of Helicobacter pylori IspDF | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional enzyme IspD/IspF, CHLORIDE ION, ... | | Authors: | Chen, X, Wu, D. | | Deposit date: | 2023-12-18 | | Release date: | 2024-04-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes.
Int J Antimicrob Agents, 63, 2024
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6PAV
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6P6Q
 | | HCV NS3/4A protease domain of genotype 1a3a chimera in complex with grazoprevir | | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Non-structural protein 4A,Serine protease NS3, ... | | Authors: | Timm, J, Schiffer, C.A. | | Deposit date: | 2019-06-04 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences
To Be Published
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9B2E
 | | DHNA associated with an inhibitor | | Descriptor: | 2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one, 7,8-dihydroneopterin aldolase | | Authors: | Czeczot, A.M, Silva, E.E.D, Timmers, L.F.S.M, Machado, P, Basso, L.A, Bizarro, C.V. | | Deposit date: | 2024-03-15 | | Release date: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of dihydroneopterin aldolase from Mycobacterium tuberculosis associated with 8-mercaptoguanine, and development of novel S8-functionalized analogues as inhibitors: Synthesis, enzyme inhibition, in vitro toxicity and antitubercular activity.
J Enzyme Inhib Med Chem, 39, 2024
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6I6P
 | | SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 3 | | Descriptor: | 1,2-ETHANEDIOL, 6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | | Deposit date: | 2018-11-15 | | Release date: | 2019-07-10 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
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6RY2
 | | Crystal structure of Dfg5 from Chaetomium thermophilum in complex with alpha-1,2-mannobiose | | Descriptor: | ACETATE ION, CALCIUM ION, Mannan endo-1,6-alpha-mannosidase, ... | | Authors: | Essen, L.-O, Vogt, M.S. | | Deposit date: | 2019-06-10 | | Release date: | 2020-08-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural base for the transfer of GPI-anchored glycoproteins into fungal cell walls.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8QTU
 | | Crystal structure of human Sirt2 in complex with the super-slow substrate TNFn-3 and NAD+ | | Descriptor: | 1,2-ETHANEDIOL, 3-dodecylsulfanyl-3-methyl-butanoic acid, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Friedrich, F, Kalbas, D, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. | | Deposit date: | 2023-10-13 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | New Super-Slow Substrates as novel Sirtuin-Inhibitors
To Be Published
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8QJG
 | | Crystal structure of cytochrome domain 2 from PgcA | | Descriptor: | 1,2-ETHANEDIOL, HEME C, Lipoprotein cytochrome c, ... | | Authors: | Nash, B.W, Edwards, M.J, Clarke, T.A. | | Deposit date: | 2023-09-13 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Tethered heme domains in a triheme cytochrome allow for increased electron transport distances.
Protein Sci., 33, 2024
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5OIN
 | | InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-19 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
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5YB4
 | | Crystal structure of HP23LN36KR | | Descriptor: | HP23L, N36KR | | Authors: | Zhang, X, Wang, X, He, Y. | | Deposit date: | 2017-09-03 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insights into the Mechanisms of Action of Short-Peptide HIV-1 Fusion Inhibitors Targeting the Gp41 Pocket
Front Cell Infect Microbiol, 8, 2018
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6IQV
 | | Crystal Structure of Cell Surface Glyceraldehyde-3-Phosphate Dehydrogenase Complexed with Hg2+ from Lactobacillus plantarum | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Yoneda, K, Kinoshita, H. | | Deposit date: | 2018-11-09 | | Release date: | 2018-11-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal Structure of Cell Surface Glyceraldehyde-3-Phosphate Dehydrogenase from Lactobacillus plantarum: Insight into the Mercury Binding Mechanism
Milk Sci, 68, 2019
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7C8A
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5O26
 | | Crystal structure of WNK3 kinase domain in a diphosphorylated state and in complex with AMP-PNP/Mg2+ | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Pinkas, D.M, Bufton, J.C, Newman, J.A, Kopec, J, Borkowska, O, Chalk, R, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2017-05-19 | | Release date: | 2017-06-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.379 Å) | | Cite: | Crystal structure of WNK3 kinase domain in a diphosphorylated state and in complex with AMP-PNP/Mg2+
To Be Published
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6IMD
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | Authors: | Zhang, X, Su, H, Xu, Y. | | Deposit date: | 2018-10-22 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6PO0
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6MYT
 | | Avian mitochondrial complex II with Atpenin A5 bound, sidechain in pocket | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Berry, E.A, Huang, L.-S. | | Deposit date: | 2018-11-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors.
Biochim Biophys Acta Proteins Proteom, 1869, 2021
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6PNJ
 | | Structure of Photosystem I Acclimated to Far-red Light | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | | Authors: | Gisriel, C.J, Shen, G, Kurashov, V, Ho, M, Zhang, S, Williams, D, Golbeck, J.H, Fromme, P, Bryant, D.A. | | Deposit date: | 2019-07-02 | | Release date: | 2020-02-12 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | The structure of Photosystem I acclimated to far-red light illuminates an ecologically important acclimation process in photosynthesis
Sci Adv, 6, 2020
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8R1I
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5MPZ
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8Q9V
 | | S-methylthiourocanate hydratase from Variovorax sp. RA8 in complex with NAD+ and imidazolone propionate | | Descriptor: | 1,2-ETHANEDIOL, 3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid, ACETIC ACID, ... | | Authors: | Vasseur, C.M, Seebeck, F.P. | | Deposit date: | 2023-08-21 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Substrate Specificity of S -Methyl Thiourocanate Hydratase.
Acs Chem.Biol., 19, 2024
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