6KBC
 
 | | Crystal structure of CghA with Sch210972 | | Descriptor: | (2S)-3-[(2S,4E)-4-[[(1R,2S,4aR,6S,8R,8aS)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid, CghA | | Authors: | Hara, K, Hashimoto, H, Maeda, N, Sato, M, Watanabe, K. | | Deposit date: | 2019-06-24 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Catalytic mechanism and endo-to-exo selectivity reversion of an octalin-forming natural Diels-Alderase
Nat Catal, 2021
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6KIY
 | | Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor Epalrestat | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxidoreductase, aldo/keto reductase family, ... | | Authors: | Zhang, C.Y, Liu, X.M, Wang, C, Min, Z.Z, Xu, X.L. | | Deposit date: | 2019-07-20 | | Release date: | 2019-09-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima.
Febs Lett., 594, 2020
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6MJ4
 | | Crystal structure of MCD1D/INKTCR TERNARY COMPLEX bound to glycolipid (XXW) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Bitra, A, Janssens, J. | | Deposit date: | 2018-09-20 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 4"-O-Alkylated alpha-Galactosylceramide Analogues as iNKT-Cell Antigens: Synthetic, Biological, and Structural Studies.
ChemMedChem, 14, 2019
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6JAV
 | | Crystal structure of Ostrinia furnacalis Group II chitinase catalytic domain 1 in complex with a piperidine-thienopyridine derivative | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine, Group II chitinase | | Authors: | Chen, W, Zhou, Y, Yang, Q. | | Deposit date: | 2019-01-25 | | Release date: | 2019-05-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.437 Å) | | Cite: | Structural dissection reveals a general mechanistic principle for group II chitinase (ChtII) inhibition.
J.Biol.Chem., 294, 2019
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6MZQ
 | | TAS-120 in reversible binding mode with FGFR1 | | Descriptor: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1 | | Authors: | Kalyukina, M, Squire, C.J. | | Deposit date: | 2018-11-05 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
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6MZW
 | | TAS-120 covalent complex with FGFR1 | | Descriptor: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Kalyukina, M, Squire, C.J. | | Deposit date: | 2018-11-05 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
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6C1E
 | | NavAb NormoPP mutant | | Descriptor: | (3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL, ... | | Authors: | Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M. | | Deposit date: | 2018-01-04 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
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6C64
 | | Crystal Structure of the Mango-II Fluorescent Aptamer Bound to TO3-Biotin | | Descriptor: | 1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium, POTASSIUM ION, RNA (32-MER), ... | | Authors: | Trachman, R.J, Ferre-D'Amare, A.R. | | Deposit date: | 2018-01-17 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.00014877 Å) | | Cite: | Crystal Structures of the Mango-II RNA Aptamer Reveal Heterogeneous Fluorophore Binding and Guide Engineering of Variants with Improved Selectivity and Brightness.
Biochemistry, 57, 2018
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7T5Y
 | | E. coli dihydroorotate dehydrogenase bound to the inhibitor HMNQ | | Descriptor: | 3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one, Dihydroorotate dehydrogenase (quinone), FLAVIN MONONUCLEOTIDE, ... | | Authors: | Horwitz, S.M, Ambarian, J.A, Davis, K.M. | | Deposit date: | 2021-12-13 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structural insights into inhibition of the drug target dihydroorotate dehydrogenase by bacterial hydroxyalkylquinolines.
Rsc Chem Biol, 3, 2022
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6C6P
 | | Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 | | Descriptor: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Padyana, A.K, Jin, L. | | Deposit date: | 2018-01-19 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase.
Nat Commun, 10, 2019
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7T6B
 | | Structure of S1PR2-heterotrimeric G13 signaling complex | | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Li, X, Chen, H. | | Deposit date: | 2021-12-13 | | Release date: | 2022-04-06 | | Last modified: | 2022-06-29 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | Structure of S1PR2-heterotrimeric G 13 signaling complex.
Sci Adv, 8, 2022
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6CQ9
 | | K2P2.1(TREK-1):ML402 complex | | Descriptor: | CADMIUM ION, HEXADECANE, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2018-03-14 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | K2P2.1 (TREK-1)-activator complexes reveal a cryptic selectivity filter binding site.
Nature, 547, 2017
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6CBX
 | | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, N-lysine methyltransferase SMYD2, ... | | Authors: | ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-05 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497
to be published
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6CEH
 | | Design, Synthesis, X-ray and Biological Activities of Selenides Bearing the Benzenesulfonamide Moiety as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology | | Descriptor: | 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Trallori, E, Ghelardini, C, Carta, F, Supuran, C.T. | | Deposit date: | 2018-02-11 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Design, Synthesis, and X-ray of Selenides as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology.
ACS Med Chem Lett, 9, 2018
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7T3N
 | | R184Q/E191Q mutant of rat vesicular glutamate transporter 2 (VGLUT2) | | Descriptor: | (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID, (2R)-2-(methoxymethyl)-4-{[(25R)-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, Vesicular glutamate transporter 2 | | Authors: | Li, F, Stroud, R.M, Edwards, R.H. | | Deposit date: | 2021-12-08 | | Release date: | 2022-12-14 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Substrate Recognition, Directional Flux, and Allostery in a Synaptic Vesicle Glutamate Transporter
To Be Published
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7T9U
 | | Crystal structure of hSTING with an agonist (SHR169224) | | Descriptor: | (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide, CALCIUM ION, Stimulator of interferon genes protein | | Authors: | Chowdhury, R, Miller, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | SHR1032, a novel STING agonist, stimulates anti-tumor immunity and directly induces AML apoptosis.
Sci Rep, 12, 2022
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7T9D
 | | Crystal structure of dehaloperoxidase B in complex with -(-) limonene oxide | | Descriptor: | (1S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | de Serran, V.S, Ghiladi, R.A, Malewschik, T, Yun, D. | | Deposit date: | 2021-12-18 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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7T9E
 | | Crystal structure of dehaloperoxidase B in complex with +(-)-limonene oxide | | Descriptor: | (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | de Serrano, V.S, Ghiladi, R.A, Malewschik, T, Yun, D. | | Deposit date: | 2021-12-18 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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5GTY
 | | Crystal structure of EGFR 696-1022 T790M in complex with LXX-6-26 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one, Epidermal growth factor receptor | | Authors: | Yan, X.E, Yun, C.H. | | Deposit date: | 2016-08-23 | | Release date: | 2017-09-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Discovery and characterization of a novel irreversible EGFR mutants selective and potent kinase inhibitor CHMFL-EGFR-26 with a distinct binding mode.
Oncotarget, 8, 2017
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5GWP
 | | Crystal structure of RCAR3:PP2C wild-type with (+)-ABA | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABA receptor RCAR3, MAGNESIUM ION, ... | | Authors: | Han, S, Lee, S. | | Deposit date: | 2016-09-12 | | Release date: | 2017-09-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.577 Å) | | Cite: | Modulation of ABA Signaling by Altering VxG Phi L Motif of PP2Cs in Oryza sativa.
Mol Plant, 10, 2017
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5GZZ
 | | Crystal Structure of FIN219-SjGST complex with JA | | Descriptor: | GLUTATHIONE, Glutathione S-transferase class-mu 26 kDa isozyme, Jasmonic acid-amido synthetase JAR1, ... | | Authors: | Chen, C.Y, Cheng, Y.S. | | Deposit date: | 2016-10-02 | | Release date: | 2017-02-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.386 Å) | | Cite: | Structural basis of jasmonate-amido synthetase FIN219 in complex with glutathione S-transferase FIP1 during the JA signal regulation
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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3OPR
 | | ESBL R164H mutant of SHV-1 beta-lactamase complexed to SA2-13 | | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | Sampson, J.M, van den Akker, F. | | Deposit date: | 2010-09-01 | | Release date: | 2011-07-13 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ligand-dependent disorder of the Omega loop observed in extended-spectrum SHV-type beta-lactamase.
Antimicrob.Agents Chemother., 55, 2011
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6DEP
 | | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide sulfometuron methyl | | Descriptor: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Acetolactate synthase, ... | | Authors: | Garcia, M.D, Guddat, L.W. | | Deposit date: | 2018-05-12 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.149 Å) | | Cite: | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DEM
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3OSA
 | | Estrogen Receptor | | Descriptor: | 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor | | Authors: | Bruning, J, Parent, A.A, Gil, G, Zhao, M, Nowak, J, Pace, M.C, Smith, C.L, Afonine, P.V, Adams, P.D, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2010-09-08 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.296 Å) | | Cite: | Coupling of receptor conformation and ligand orientation determine graded activity.
Nat.Chem.Biol., 6, 2010
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