5HWY
 
 | | Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 10 mM Na+ and zero Ca2+ | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ACETATE ION, PENTADECANE, ... | | Authors: | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | | Deposit date: | 2016-01-29 | | Release date: | 2016-05-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.098 Å) | | Cite: | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger
Nat.Struct.Mol.Biol., 23, 2016
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8QYP
 | | Beta-cardiac myosin motor domain in the pre-powerstroke state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Myosin-7, ... | | Authors: | Robert-Paganin, J, Kikuti, C, Auguin, D, Rety, S, David, A, Houdusse, A. | | Deposit date: | 2023-10-26 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.759 Å) | | Cite: | Omecamtiv mecarbil and Mavacamten target the same myosin pocket despite antagonistic effects in heart contraction.
Biorxiv, 2023
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8QYR
 | | Beta-cardiac myosin motor domain in the pre-powerstroke state complexed to Mavacamten | | Descriptor: | 1,2-ETHANEDIOL, 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Robert-Paganin, J, Kikuti, C, Auguin, D, Rety, S, David, A, Houdusse, A. | | Deposit date: | 2023-10-26 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Omecamtiv mecarbil and Mavacamten target the same myosin pocket despite antagonistic effects in heart contraction.
Biorxiv, 2023
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8R8A
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6T7L
 | | Crystal structure of AmpC from E.coli with Nacubactam (OP0595) | | Descriptor: | (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-lactamase, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-22 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes.
Antimicrob.Agents Chemother., 65, 2021
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8R4E
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8QO1
 | | Asymmetric structure of the Borrelia bacteriophage BB1 procapsid, 3D class 3 | | Descriptor: | Cytosolic protein, DUF228 domain-containing protein, Decoration protein P03, ... | | Authors: | Rumnieks, J, Fuzik, T, Tars, K. | | Deposit date: | 2023-10-11 | | Release date: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (9.76 Å) | | Cite: | Structure of the Borrelia Bacteriophage phi BB1 Procapsid.
J.Mol.Biol., 435, 2023
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8R4W
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8QO0
 | | Asymmetric structure of the Borrelia bacteriophage BB1 procapsid, 3D class 2 | | Descriptor: | Cytosolic protein, DUF228 domain-containing protein, Decoration protein P03, ... | | Authors: | Rumnieks, J, Fuzik, T, Tars, K. | | Deposit date: | 2023-09-27 | | Release date: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (10.62 Å) | | Cite: | Structure of the Borrelia Bacteriophage phi BB1 Procapsid.
J.Mol.Biol., 435, 2023
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8RI0
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6T35
 | | Crystal structure of AmpC from E.coli with Enmetazobactam (AAI-101) | | Descriptor: | Beta-lactamase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-10 | | Release date: | 2020-11-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8QXB
 | | TDP-43 amyloid fibrils: Morphology-2 | | Descriptor: | TAR DNA-binding protein 43 | | Authors: | Sharma, K, Shenoy, J, Loquet, A, Schmidt, M, Faendrich, M. | | Deposit date: | 2023-10-24 | | Release date: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (3.86 Å) | | Cite: | Cryo-EM observation of the amyloid key structure of polymorphic TDP-43 amyloid fibrils.
Nat Commun, 15, 2024
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8QXA
 | | TDP-43 amyloid fibrils: Morphology-1b | | Descriptor: | TAR DNA-binding protein 43 | | Authors: | Sharma, K, Shenoy, J, Loquet, A, Schmidt, M, Faendrich, M. | | Deposit date: | 2023-10-24 | | Release date: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (4.05 Å) | | Cite: | Cryo-EM observation of the amyloid key structure of polymorphic TDP-43 amyloid fibrils.
Nat Commun, 15, 2024
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8QVI
 | | Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound. | | Descriptor: | Bifunctional epoxide hydrolase 2, DI(HYDROXYETHYL)ETHER | | Authors: | Dunge, A, Uwangue, O, Phan, C, Bjelcic, M, Gunnarsson, J, Wehlander, G, Kack, H, Branden, G. | | Deposit date: | 2023-10-18 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploring serial crystallography for drug discovery
To Be Published
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6T78
 | | Structure of human Sox11 transcription factor in complex with a short DNA fragment | | Descriptor: | DNA (5'-D(*AP*AP*CP*AP*AP*AP*AP*TP*AP*AP*AP*CP*AP*AP*TP*A)-3'), DNA (5'-D(*TP*AP*TP*TP*GP*TP*TP*TP*AP*TP*TP*TP*TP*GP*TP*T)-3'), Transcription factor SOX-11 | | Authors: | Dodonova, S.O, Zhu, F, Dienemann, C, Taipale, J, Cramer, P. | | Deposit date: | 2019-10-21 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.504 Å) | | Cite: | Nucleosome-bound SOX2 and SOX11 structures elucidate pioneer factor function.
Nature, 580, 2020
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6T8B
 | | FtsK motor domain with dsDNA, translocating state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA translocase FtsK, MAGNESIUM ION, ... | | Authors: | Jean, N.L, Lowe, J. | | Deposit date: | 2019-10-24 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | FtsK in motion reveals its mechanism for double-stranded DNA translocation.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8QX9
 | | TDP-43 amyloid fibrils: Morphology-1a | | Descriptor: | TAR DNA-binding protein 43 | | Authors: | Sharma, K, Shenoy, J, Loquet, A, Schmidt, M, Faendrich, M. | | Deposit date: | 2023-10-24 | | Release date: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (3.76 Å) | | Cite: | Cryo-EM observation of the amyloid key structure of polymorphic TDP-43 amyloid fibrils.
Nat Commun, 15, 2024
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8QVW
 | | Cryo-EM structure of the peptide binding domain of human SRP68/72 | | Descriptor: | Signal recognition particle subunit SRP68, Signal recognition particle subunit SRP72 | | Authors: | Zhong, Y, Feng, J, Koh, A.F, Kotecha, A, Greber, B.J, Ataide, S.F. | | Deposit date: | 2023-10-18 | | Release date: | 2024-02-07 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure of nPBD of human SRP68/72
To Be Published
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8R12
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8RCQ
 | | Structural flexibility of Nucleoprotein of the Toscana virus in the presence of a nanobody. | | Descriptor: | Nucleoprotein, VHH | | Authors: | Papageorgiou, N, Ferron, F, Coutard, B, Lichiere, J, Baklouti, A. | | Deposit date: | 2023-12-06 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structural flexibility of Toscana virus nucleoprotein in the presence of a single-chain camelid antibody.
Acta Crystallogr D Struct Biol, 80, 2024
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5HYA
 | | Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchangerNCX_Mj soaked with 150 mM Na+ and nominal Ca2+ | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ACETATE ION, CALCIUM ION, ... | | Authors: | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | | Deposit date: | 2016-02-01 | | Release date: | 2016-05-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger
Nat.Struct.Mol.Biol., 23, 2016
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8R11
 | | Structure of compound 7 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8RIJ
 | | Discovery of the first orally bioavailable ADAMTS7 inhibitor BAY-9835 | | Descriptor: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Schafer, M, Meibom, D, Wasnaire, P, Beyer, K, Broehl, A, Cancho-Grande, Y, Elowe, N, Henninger, K, Johannes, S, Jungmann, N, Krainz, T, Lindner, N, Maassen, S, MacDonald, B, Menshykau, D, Mittendorf, J, Sanchez, G, Stefan, E, Torge, A, Xing, Y, Zubov, D. | | Deposit date: | 2023-12-18 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | BAY-9835: Discovery of the First Orally Bioavailable ADAMTS7 Inhibitor.
J.Med.Chem., 67, 2024
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8R14
 | | Structure of compound 11 bound to SARS-CoV-2 main protease | | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.336 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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