4M3U
 
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4UVX
 | | Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-fluoro-1,2-dihydroisoquinolin-1-one | | Descriptor: | 3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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4M3T
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4UVP
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3- ethyl-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-amino-3-ethylisoquinolin-1(2H)-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-07 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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8HPK
 | | Crystal structure of the bacterial oxalate transporter OxlT in an oxalate-bound occluded form | | Descriptor: | Fab fragment Heavy chein, Fab fragment Light chain, OXALATE ION, ... | | Authors: | Shimamura, T, Hirai, T, Yamashita, A. | | Deposit date: | 2022-12-12 | | Release date: | 2023-02-15 | | Last modified: | 2023-04-12 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure and mechanism of oxalate transporter OxlT in an oxalate-degrading bacterium in the gut microbiota.
Nat Commun, 14, 2023
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8HPJ
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5KBM
 | | Candida Albicans Superoxide Dismutase 5 (SOD5), D113N Mutant | | Descriptor: | COPPER (I) ION, Cell surface Cu-only superoxide dismutase 5, SULFATE ION | | Authors: | Galaleldeen, A, Peterson, R.L, Villarreal, J, Taylor, A.B, Hart, P.J. | | Deposit date: | 2016-06-03 | | Release date: | 2016-08-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.416 Å) | | Cite: | The Phylogeny and Active Site Design of Eukaryotic Copper-only Superoxide Dismutases.
J.Biol.Chem., 291, 2016
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1AIX
 | | HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL | | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUGEN, ... | | Authors: | Skordalakes, E, Dodson, G, Elgendy, S, Goodwin, C.A, Green, D, Tyrrel, R, Scully, M.F, Freyssinet, J, Kakkar, V.V, Deadman, J. | | Deposit date: | 1997-04-30 | | Release date: | 1997-10-15 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The refined 1.9-A X-ray crystal structure of D-Phe-Pro-Arg chloromethylketone-inhibited human alpha-thrombin: structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships.
Protein Sci., 1, 1992
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7OEO
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7OEP
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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7OES
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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8ERP
 | | Structure of Xenopus cholinephosphotransferase1 in complex with CDP-choline | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, Cholinephosphotransferase 1, MAGNESIUM ION, ... | | Authors: | Wang, L, Zhou, M. | | Deposit date: | 2022-10-12 | | Release date: | 2023-04-26 | | Last modified: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structure of a eukaryotic cholinephosphotransferase-1 reveals mechanisms of substrate recognition and catalysis.
Nat Commun, 14, 2023
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8ERO
 | | Structure of Xenopus cholinephosphotransferase1 in complex with CDP | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CYTIDINE-5'-DIPHOSPHATE, Cholinephosphotransferase 1, ... | | Authors: | Wang, L, Zhou, M. | | Deposit date: | 2022-10-12 | | Release date: | 2023-04-26 | | Last modified: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure of a eukaryotic cholinephosphotransferase-1 reveals mechanisms of substrate recognition and catalysis.
Nat Commun, 14, 2023
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4M3Y
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1ZYL
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4M8G
 | | Crystal structure of Se-Met hN33/Tusc3 | | Descriptor: | Tumor suppressor candidate 3 | | Authors: | Mohorko, E, Owen, R.L, Malojcic, G, Brozzo, M.S, Aebi, M, Glockshuber, R. | | Deposit date: | 2013-08-13 | | Release date: | 2014-03-26 | | Last modified: | 2014-05-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of substrate specificity of human oligosaccharyl transferase subunit n33/tusc3 and its role in regulating protein N-glycosylation.
Structure, 22, 2014
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7ALN
 | | Cryo-EM structure of the divergent actomyosin complex from Plasmodium falciparum Myosin A in the Rigor state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin-1, Jasplakinolide, ... | | Authors: | Robert-Paganin, J, Xu, X.-P, Swift, M.F, Auguin, D, Robblee, J.P, Lu, H, Fagnant, P.M, Krementsova, E.B, Trybus, K.M, Houdusse, A, Volkmann, N, Hanein, D. | | Deposit date: | 2020-10-06 | | Release date: | 2021-04-28 | | Method: | ELECTRON MICROSCOPY (3.77 Å) | | Cite: | The actomyosin interface contains an evolutionary conserved core and an ancillary interface involved in specificity.
Nat Commun, 12, 2021
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8CC2
 | | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide A | | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION, gallinamide A, ... | | Authors: | Rubesova, P, Brynda, J, Mares, M, Gerwick, W.H. | | Deposit date: | 2023-01-26 | | Release date: | 2024-02-07 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis.
Acs Infect Dis., 10, 2024
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8CCU
 | | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 1 | | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION, [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate | | Authors: | Rubesova, P, Brynda, J, Gerwick, W.H, Mares, M. | | Deposit date: | 2023-01-27 | | Release date: | 2024-02-07 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis.
Acs Infect Dis., 10, 2024
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5BK9
 | | AAD-1 Bound to the Vanadyl Ion and Succinate | | Descriptor: | (R)-phenoxypropionate/alpha-ketoglutarate-dioxygenase, PHOSPHATE ION, SUCCINIC ACID, ... | | Authors: | Ongpipattanakul, C, Chekan, J.R. | | Deposit date: | 2019-06-01 | | Release date: | 2019-06-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Molecular basis for enantioselective herbicide degradation imparted by aryloxyalkanoate dioxygenases in transgenic plants.
Proc.Natl.Acad.Sci.USA, 116, 2019
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4MAV
 | | Crystal structure of signaling protein SPB-40 complexed with 5-hydroxymethyl oxalanetriol at 2.80 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase-3-like protein 1, GLYCEROL, ... | | Authors: | Yamini, S, Chaudhary, A, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2013-08-17 | | Release date: | 2013-09-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Crystal structure of signaling protein SPB-40 complexed with 5-hydroxymethyl oxalanetriol at 2.80 A resolution
To be Published
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2A0U
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4UVZ
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3- phenyl-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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4UVO
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3-(4- methoxyphenyl)-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-07 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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6FV5
 | | QTRT2, the non-catalytic subunit of murine tRNA-Guanine Transglycosylase | | Descriptor: | DI(HYDROXYETHYL)ETHER, MALONATE ION, Queuine tRNA-ribosyltransferase accessory subunit 2, ... | | Authors: | Behrens, C, Heine, A, Reuter, K. | | Deposit date: | 2018-03-01 | | Release date: | 2018-06-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.179 Å) | | Cite: | Homodimer Architecture of QTRT2, the Noncatalytic Subunit of the Eukaryotic tRNA-Guanine Transglycosylase.
Biochemistry, 57, 2018
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