5YD6
| Crystal structure of PG-bound Nurr1-LBD | Descriptor: | (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid, MAGNESIUM ION, Nuclear receptor subfamily 4 group A member 2 | Authors: | Sreekanth, R, Yoon, H.S. | Deposit date: | 2017-09-11 | Release date: | 2019-03-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structure of Nurr1 bound to cyclopentenone prostaglandin A2 and its mechanism of action in ameliorating dopaminergic neurodegeneration in Drosophila To Be Published
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6W8A
| K2P2.1 (TREK-1):ML335 complex, 10 mM K+ | Descriptor: | CADMIUM ION, DODECANE, HEXADECANE, ... | Authors: | Lolicato, M, Minor, D.L. | Deposit date: | 2020-03-20 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.002 Å) | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions. Sci Adv, 6, 2020
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6W8F
| K2P2.1 (TREK-1):ML335 complex, 0 mM K+ | Descriptor: | CADMIUM ION, DODECANE, HEXADECANE, ... | Authors: | Lolicato, M, Minor, D.L. | Deposit date: | 2020-03-20 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions. Sci Adv, 6, 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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5YGV
| Crystal structure of the abscisic acid receptor PYR1 in complex with an antagonist | Descriptor: | (2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid, Abscisic acid receptor PYR1 | Authors: | Akiyama, T, Sue, M, Takeuchi, J, Mimura, N, Okamoto, M, Monda, K, Iba, K, Ohnishi, T, Todoroki, Y, Yajima, S. | Deposit date: | 2017-09-27 | Release date: | 2018-04-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Chemical Design of Abscisic Acid Antagonists That Block PYL-PP2C Receptor Interactions. ACS Chem. Biol., 13, 2018
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5YR6
| Human methionine aminopeptidase type 1b (F309L mutant) in complex with TNP470 | Descriptor: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate, COBALT (II) ION, Methionine aminopeptidase 1, ... | Authors: | Pillalamarri, V, Arya, T, Addlagatta, A. | Deposit date: | 2017-11-08 | Release date: | 2018-11-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of natural product ovalicin sensitive type 1 methionine aminopeptidases: molecular and structural basis. Biochem. J., 476, 2019
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6W7V
| Structure of rabbit actin in complex with truncated analog of Mycalolide B | Descriptor: | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate, 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Allingham, J.S, Deng, X, Trofimova, D. | Deposit date: | 2020-03-19 | Release date: | 2020-10-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Truncated Actin-Targeting Macrolide Derivative Blocks Cancer Cell Motility and Invasion of Extracellular Matrix. J.Am.Chem.Soc., 143, 2021
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5YL2
| Crystal structure of T2R-TTL-Y28 complex | Descriptor: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Yang, J.H, Yang, T, Wen, J.L, Chen, L.J. | Deposit date: | 2017-10-16 | Release date: | 2018-04-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin. J. Biol. Chem., 2018
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6M7J
| Mycobacterium tuberculosis RNAP with RbpA/us fork and Corallopyronin | Descriptor: | DNA (26-MER), DNA (31-MER), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Darst, S.A, Campbell, E.A, Boyaci Selcuk, H, Chen, J. | Deposit date: | 2018-08-20 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Structures of an RNA polymerase promoter melting intermediate elucidate DNA unwinding. Nature, 565, 2019
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6VYN
| N-terminal domain of mouse surfactant protein B with bound lipid, wild type | Descriptor: | (7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate, Pulmonary surfactant-associated protein B | Authors: | Rapoport, T.A, Bodnar, N.O. | Deposit date: | 2020-02-27 | Release date: | 2020-11-25 | Last modified: | 2021-01-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mechanism of Lamellar Body Formation by Lung Surfactant Protein B. Mol.Cell, 81, 2021
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5YLS
| Crystal structure of T2R-TTL-Y50 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one, ... | Authors: | Yang, J.H, Chen, L.J. | Deposit date: | 2017-10-18 | Release date: | 2018-04-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin. J. Biol. Chem., 293, 2018
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5YLJ
| Crystal structure of T2R-TTL-Millepachine complex | Descriptor: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Yang, J.H, Chen, L.J. | Deposit date: | 2017-10-17 | Release date: | 2018-04-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin. J. Biol. Chem., 293, 2018
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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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5YR4
| Human methionine aminopeptidase type 1b (F309M mutant) in complex with TNP470 | Descriptor: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate, COBALT (II) ION, GLYCEROL, ... | Authors: | Arya, T, Pillalamarri, V, Addlagatta, A. | Deposit date: | 2017-11-08 | Release date: | 2018-11-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery of natural product ovalicin sensitive type 1 methionine aminopeptidases: molecular and structural basis. Biochem. J., 476, 2019
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6N8Y
| Hsp90-beta bound to PU-11-trans | Descriptor: | 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-beta | Authors: | Huck, J.D, Que, N.L.S, Gewirth, D.T. | Deposit date: | 2018-11-30 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.553908 Å) | Cite: | Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity. Proteins, 87, 2019
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6VZD
| N-terminal domain of mouse surfactant protein B (K46E/R51E mutant) with bound lipid | Descriptor: | (7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate, Pulmonary surfactant-associated protein B | Authors: | Rapoport, T.A, Bodnar, N.O. | Deposit date: | 2020-02-28 | Release date: | 2020-11-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Mechanism of Lamellar Body Formation by Lung Surfactant Protein B. Mol.Cell, 81, 2021
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5YV9
| Structure of CaMKK2 in complex with CKI-009 | Descriptor: | 5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | Authors: | Niwa, H, Handa, N, Yokoyama, S. | Deposit date: | 2017-11-24 | Release date: | 2018-12-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method. J.Mol.Graph.Model., 99, 2020
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6VIB
| Observing a ring-cleaving dioxygenase in action through a crystalline lens - enol tautomers of ACMS bidentately bound structure | Descriptor: | (2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, ... | Authors: | Wang, Y, Liu, F, Yang, Y, Liu, A. | Deposit date: | 2020-01-12 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Observing 3-hydroxyanthranilate-3,4-dioxygenase in action through a crystalline lens. Proc.Natl.Acad.Sci.USA, 117, 2020
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6VNM
| JAK2 JH1 in complex with SY5-103 | Descriptor: | 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine, Tyrosine-protein kinase JAK2 | Authors: | Davis, R.R, Schonbrunn, E. | Deposit date: | 2020-01-29 | Release date: | 2021-02-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J.Med.Chem., 64, 2021
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5WKC
| Saccharomyces cerevisiae acetohydroxyacid synthase in complex with the herbicide penoxsulam | Descriptor: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide, 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate, ... | Authors: | Guddat, W.L, Lonhienne, G.T. | Deposit date: | 2017-07-25 | Release date: | 2018-02-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.334 Å) | Cite: | Structural insights into the mechanism of inhibition of AHAS by herbicides. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6UZ0
| Cardiac sodium channel with flecainide | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Jiang, D, Shi, H, Tonggu, L, Lenaeus, M.J, Zheng, N, Catterall, W.A. | Deposit date: | 2019-11-14 | Release date: | 2020-01-01 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Structure of the Cardiac Sodium Channel. Cell, 180, 2020
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5ZCH
| Crystal structure of OsPP2C50 I267W:OsPYL/RCAR3 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, Abscisic acid receptor PYL3, MAGNESIUM ION, ... | Authors: | Lee, S, Han, S. | Deposit date: | 2018-02-17 | Release date: | 2019-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.474 Å) | Cite: | Comprehensive survey of the VxG Phi L motif of PP2Cs from Oryza sativa reveals the critical role of the fourth position in regulation of ABA responsiveness. Plant Mol.Biol., 101, 2019
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5YU9
| Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Yan, X.E, Yun, C.H. | Deposit date: | 2017-11-21 | Release date: | 2017-12-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Ibrutinib targets mutant-EGFR kinase with a distinct binding conformation. Oncotarget, 7, 2016
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5YXB
| A ligand binding to FXR | Descriptor: | 2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate, Bile acid receptor, Peptide from Nuclear receptor coactivator 2 | Authors: | Yi, L, Yong, L. | Deposit date: | 2017-12-04 | Release date: | 2019-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | A ligand binding to FXR To Be Published
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