7MYR
| BACE-1 in complex with compound #18 | Descriptor: | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
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7MYU
| BACE-1 in complex with compound #22 | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
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7MYI
| BACE-1 in complex with compound #6 | Descriptor: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
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3MOW
| Crystal structure of SHP2 in complex with a tautomycetin analog TTN D-1 | Descriptor: | (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctade ca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Zhang, Z.-Y, Liu, S, Yu, Z, Yu, X. | Deposit date: | 2010-04-23 | Release date: | 2011-05-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of SHP2 in complex with a tautomycetin analog TTN D-1 To be Published
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7MJP
| Vascular KATP channel: Kir6.1 SUR2B propeller-like conformation 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Sung, M.W, Shyng, S.L. | Deposit date: | 2021-04-20 | Release date: | 2021-10-13 | Last modified: | 2022-10-26 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Vascular K ATP channel structural dynamics reveal regulatory mechanism by Mg-nucleotides. Proc.Natl.Acad.Sci.USA, 118, 2021
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7MJQ
| Vascular KATP channel: Kir6.1 SUR2B quatrefoil-like conformation 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ATP-sensitive inward rectifier potassium channel 8, ... | Authors: | Sung, M.W, Shyng, S.L. | Deposit date: | 2021-04-20 | Release date: | 2021-10-13 | Last modified: | 2022-10-26 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Vascular K ATP channel structural dynamics reveal regulatory mechanism by Mg-nucleotides. Proc.Natl.Acad.Sci.USA, 118, 2021
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7MJO
| Vascular KATP channel: Kir6.1 SUR2B quatrefoil-like conformation 1 | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, ... | Authors: | Sung, M.W, Shyng, S.L. | Deposit date: | 2021-04-20 | Release date: | 2021-10-13 | Last modified: | 2022-10-26 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Vascular K ATP channel structural dynamics reveal regulatory mechanism by Mg-nucleotides. Proc.Natl.Acad.Sci.USA, 118, 2021
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7MIT
| Vascular KATP channel: Kir6.1 SUR2B propeller-like conformation 1 | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, ... | Authors: | Sung, M.W, Shyng, S.L. | Deposit date: | 2021-04-17 | Release date: | 2021-10-13 | Last modified: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Vascular K ATP channel structural dynamics reveal regulatory mechanism by Mg-nucleotides. Proc.Natl.Acad.Sci.USA, 118, 2021
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4D26
| Crystal structure of the Bombyx mori Vasa helicase (E339Q) in complex with RNA,ADP and Pi | Descriptor: | 5'-R(*UP*GP*AP*CP*AP*UP)-3', ADENOSINE-5'-DIPHOSPHATE, BMVLG PROTEIN, ... | Authors: | Spinelli, P, Pillai, R.S, Kadlec, J, Cusack, S. | Deposit date: | 2014-05-07 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | RNA Clamping by Vasa Assembles a Pirna Amplifier Complex on Transposon Transcripts. Cell(Cambridge,Mass.), 157, 2014
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4D25
| Crystal structure of the Bombyx mori Vasa helicase (E339Q) in complex with RNA and AMPPNP | Descriptor: | 5'-R(*UP*GP*AP*CP*AP*UP)-3', BMVLG PROTEIN, GLYCEROL, ... | Authors: | Spinelli, P, Pillai, R.S, Kadlec, J, Cusack, S. | Deposit date: | 2014-05-07 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | RNA Clamping by Vasa Assembles a Pirna Amplifier Complex on Transposon Transcripts. Cell(Cambridge,Mass.), 157, 2014
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4DBR
| Myosin VI D179Y (MD) pre-powerstroke state | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Pylypenko, O, Sweeney, H.L, Houdusse, A. | Deposit date: | 2012-01-16 | Release date: | 2013-01-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Mutations in myosin VI that cause a loss of coordination between heads provide insights into the structural changes underlying force generation and the importance of gating To be Published
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4DBP
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4DBQ
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2ELG
| The rare crystallographic structure of d(CGCGCG)2: The natural spermidine molecule bound to the minor groove of left-handed Z-DNA d(CGCGCG)2 at 10 degree celsius | Descriptor: | DNA (5'-D(*DCP*DGP*DCP*DGP*DCP*DG)-3'), MAGNESIUM ION, SODIUM ION, ... | Authors: | Ohishi, H, Tozuka, Y, Zhou, D.Y, Ishida, T, Nakatani, K. | Deposit date: | 2007-03-27 | Release date: | 2008-04-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | The rare crystallographic structure of d(CGCGCG)(2): The natural spermidine molecule bound to the minor groove of left-handed Z-DNA d(CGCGCG)(2) at 10 degrees C Biochem.Biophys.Res.Commun., 358, 2007
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7CKH
| Crystal structure of TMSiPheRS | Descriptor: | Tyrosine--tRNA ligase | Authors: | Sun, J.P, Wang, J.Y, Zhu, Z.L, He, Q.T, Xiao, P. | Deposit date: | 2020-07-17 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79492676 Å) | Cite: | DeSiphering receptor core-induced and ligand-dependent conformational changes in arrestin via genetic encoded trimethylsilyl 1 H-NMR probe. Nat Commun, 11, 2020
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7CKG
| Crystal structure of TMSiPheRS complexed with TMSiPhe | Descriptor: | 4-(trimethylsilyl)-L-phenylalanine, Tyrosine--tRNA ligase | Authors: | Sun, J.P, Wang, J.Y, Zhu, Z.L, He, Q.T, Xiao, P. | Deposit date: | 2020-07-17 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.053 Å) | Cite: | DeSiphering receptor core-induced and ligand-dependent conformational changes in arrestin via genetic encoded trimethylsilyl 1 H-NMR probe. Nat Commun, 11, 2020
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2O7N
| CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile | Descriptor: | 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile, Integrin alpha-L | Authors: | Sheriff, S. | Deposit date: | 2006-12-11 | Release date: | 2007-03-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Design of LFA-1 antagonists based on a 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold. Bioorg.Med.Chem.Lett., 17, 2007
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3R24
| Crystal structure of nsp10/nsp16 complex of SARS coronavirus | Descriptor: | 2'-O-methyl transferase, Non-structural protein 10 and Non-structural protein 11, S-ADENOSYLMETHIONINE, ... | Authors: | Liu, X, Guo, D, Su, C, Chen, Y. | Deposit date: | 2011-03-13 | Release date: | 2011-10-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Biochemical and structural insights into the mechanisms of SARS coronavirus RNA ribose 2'-O-methylation by nsp16/nsp10 protein complex. Plos Pathog., 7, 2011
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7F7W
| JAK2-JH2 | Descriptor: | 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol, Tyrosine-protein kinase JAK2 | Authors: | Niu, L. | Deposit date: | 2021-06-30 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Preclinical studies of Flonoltinib Maleate, a novel JAK2/FLT3 inhibitor, in treatment of JAK2 V617F -induced myeloproliferative neoplasms. Blood Cancer J, 12, 2022
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8J00
| Human KCNQ2-CaM in complex with CBD | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, cannabidiol | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-04-09 | Release date: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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8IZY
| Human KCNQ2-CaM in complex with HN37 | Descriptor: | Potassium voltage-gated channel subfamily KQT member 2, methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-04-09 | Release date: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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8J04
| Human KCNQ2-CaM-HN37 complex in the presence of PIP2 | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-04-09 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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8J03
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8J05
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8J02
| Human KCNQ2(F104A)-CaM-PIP2-CBD complex in state II | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ... | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-04-09 | Release date: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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