6W7V
 
 | | Structure of rabbit actin in complex with truncated analog of Mycalolide B | | 分子名称: | (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, ... | | 著者 | Allingham, J.S, Deng, X, Trofimova, D. | | 登録日 | 2020-03-19 | | 公開日 | 2020-10-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Truncated Actin-Targeting Macrolide Derivative Blocks Cancer Cell Motility and Invasion of Extracellular Matrix.
J.Am.Chem.Soc., 143, 2021
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6VYN
 | | N-terminal domain of mouse surfactant protein B with bound lipid, wild type | | 分子名称: | (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 | | 著者 | Rapoport, T.A, Bodnar, N.O. | | 登録日 | 2020-02-27 | | 公開日 | 2020-11-25 | | 最終更新日 | 2021-01-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Mechanism of Lamellar Body Formation by Lung Surfactant Protein B.
Mol.Cell, 81, 2021
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6VNM
 | | JAK2 JH1 in complex with SY5-103 | | 分子名称: | 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 | | 著者 | Davis, R.R, Schonbrunn, E. | | 登録日 | 2020-01-29 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6WNY
 | | Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15 | | 分子名称: | 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, Beta-secretase 1, IODIDE ION | | 著者 | Whittington, D.A. | | 登録日 | 2020-04-23 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement.
Bioorg.Med.Chem.Lett., 30, 2020
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6WV5
 | | Human VKOR C43S mutant with vitamin K1 epoxide | | 分子名称: | (2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione, Vitamin K epoxide reductase Cys43Ser mutant, termini restrained by green fluorescent protein | | 著者 | Liu, S, Sukumar, N, Li, W. | | 登録日 | 2020-05-05 | | 公開日 | 2020-11-11 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structural basis of antagonizing the vitamin K catalytic cycle for anticoagulation.
Science, 371, 2021
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6X11
 | | Observing a ring-cleaving dioxygenase in action through a crystalline lens - an enol tautomer of ACMS monodentately bound structure | | 分子名称: | (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, ... | | 著者 | Wang, Y, Liu, F, Yang, Y, Liu, A. | | 登録日 | 2020-05-17 | | 公開日 | 2020-07-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.097 Å) | | 主引用文献 | Observing 3-hydroxyanthranilate-3,4-dioxygenase in action through a crystalline lens.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6WFH
 | | Streptomyces coelicolor methylmalonyl-CoA epimerase substrate complex | | 分子名称: | (3S,5R,9R,19E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-19-en-21-oic acid 3,5-dioxide (non-preferred name), CHLORIDE ION, COBALT (II) ION, ... | | 著者 | Stunkard, L.M, Benjamin, A.B, Bower, J.B, Huth, T.J, Lohman, J.R. | | 登録日 | 2020-04-03 | | 公開日 | 2020-07-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Substrate Enolate Intermediate and Mimic Captured in the Active Site of Streptomyces coelicolor Methylmalonyl-CoA Epimerase.
Chembiochem, 23, 2022
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6WYV
 | | E. coli 50S ribosome bound to compounds 47 and VS1 | | 分子名称: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2020-05-13 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-10-07 | | 実験手法 | ELECTRON MICROSCOPY (2.75 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6X3C
 | | Crystal structure of streptogramin A acetyltransferase VatA from Staphylococcus aureus in complex with streptogramin analog F1037 (47) | | 分子名称: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Chaires, H.A, Fraser, J.S. | | 登録日 | 2020-05-21 | | 公開日 | 2020-11-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6X40
 | | Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus picrotoxin | | 分子名称: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E. | | 登録日 | 2020-05-21 | | 公開日 | 2020-09-09 | | 最終更新日 | 2023-11-15 | | 実験手法 | ELECTRON MICROSCOPY (2.86 Å) | | 主引用文献 | Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
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6WW0
 | | Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-abiraterone analog | | 分子名称: | (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Petrunak, E.M, Bart, A.G, Scott, E.E. | | 登録日 | 2020-05-07 | | 公開日 | 2021-05-26 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
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4Q27
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6XZ1
 | | Conjugate of the HECT domain of HUWE1 with ubiquitin | | 分子名称: | HECT, UBA and WWE domain containing 1, isoform CRA_a, ... | | 著者 | Liu, B, Seenivasan, A, Nair, R, Chen, D, Lowe, E.D, Lorenz, S. | | 登録日 | 2020-01-31 | | 公開日 | 2021-08-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Reconstitution and Structural Analysis of a HECT Ligase-Ubiquitin Complex via an Activity-Based Probe.
Acs Chem.Biol., 16, 2021
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6Y5M
 | | Crystal structure of mouse Autotaxin in complex with compound 1a | | 分子名称: | (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | 著者 | Faller, M, Zink, F. | | 登録日 | 2020-02-25 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.011 Å) | | 主引用文献 | Development of autotaxin inhibitors: A series of tetrazole cinnamides.
Bioorg.Med.Chem.Lett., 31, 2021
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6Y6Z
 | | Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 1 | | 分子名称: | GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate | | 著者 | Newman, H, Bellini, D, Dowson, C.G. | | 登録日 | 2020-02-27 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion.
Chem Sci, 11, 2020
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7W9P
 | | Cryo-EM structure of human Nav1.7(E406K) in complex with auxiliary beta subunits, huwentoxin-IV and saxitoxin (S6IV pi helix conformer) | | 分子名称: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | 著者 | Yan, N, Huang, G, Liu, D, Wei, P, Shen, H. | | 登録日 | 2021-12-10 | | 公開日 | 2022-05-25 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | High-resolution structures of human Na v 1.7 reveal gating modulation through alpha-pi helical transition of S6 IV.
Cell Rep, 39, 2022
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7W9T
 | | Cryo-EM structure of human Nav1.7(E406K) in complex with auxiliary beta subunits, huwentoxin-IV and saxitoxin (S6IV alpha helix conformer) | | 分子名称: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | 著者 | Yan, N, Huang, G, Liu, D, Wei, P. | | 登録日 | 2021-12-10 | | 公開日 | 2022-05-25 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | High-resolution structures of human Na v 1.7 reveal gating modulation through alpha-pi helical transition of S6 IV.
Cell Rep, 39, 2022
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7W9L
 | | Cryo-EM structure of human Nav1.7(E406K)-beta1-beta2 complex | | 分子名称: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | 著者 | Yan, N, Huang, G, Liu, D, Wei, P, Shen, H. | | 登録日 | 2021-12-10 | | 公開日 | 2022-06-01 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | High-resolution structures of human Na v 1.7 reveal gating modulation through alpha-pi helical transition of S6 IV.
Cell Rep, 39, 2022
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6YEZ
 | | Plant PSI-ferredoxin-plastocyanin supercomplex | | 分子名称: | (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | 著者 | Caspy, I, Nelson, N, Shkolnisky, Y, Klaiman, D, Sheinker, A. | | 登録日 | 2020-03-25 | | 公開日 | 2020-09-30 | | 最終更新日 | 2021-07-07 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | The structure of a triple complex of plant photosystem I with ferredoxin and plastocyanin.
Nat.Plants, 6, 2020
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6YFY
 | | Solid-state NMR structure of the D-Arg4,L10-teixobactin - Lipid II complex in lipid bilayers. | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-alpha-muramic acid, 3-methylbut-2-en-1-ol, D-Arg4,Leu10-Teixobactin, ... | | 著者 | Weingarth, M.H, Shukla, R. | | 登録日 | 2020-03-26 | | 公開日 | 2020-06-10 | | 最終更新日 | 2023-11-15 | | 実験手法 | SOLID-STATE NMR | | 主引用文献 | Mode of action of teixobactins in cellular membranes.
Nat Commun, 11, 2020
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6Y6U
 | | Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 6 | | 分子名称: | 2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | | 著者 | Newman, H, Bellini, D, Dowson, C.G. | | 登録日 | 2020-02-27 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
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6YAC
 | | Plant PSI-ferredoxin supercomplex | | 分子名称: | (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | 著者 | Caspy, I, Nelson, N, Shkolnisky, Y, Klaiman, D, Sheinker, A. | | 登録日 | 2020-03-12 | | 公開日 | 2020-09-30 | | 最終更新日 | 2020-10-21 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | The structure of a triple complex of plant photosystem I with ferredoxin and plastocyanin.
Nat.Plants, 6, 2020
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6YG2
 | | Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes | | 分子名称: | 1,2-ETHANEDIOL, 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, ... | | 著者 | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-03-27 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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7XVE
 | | Human Nav1.7 mutant class-I | | 分子名称: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | 著者 | Huang, G, Wu, Q, Li, Z, Pan, X, Yan, N. | | 登録日 | 2022-05-21 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-03-01 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Unwinding and spiral sliding of S4 and domain rotation of VSD during the electromechanical coupling in Na v 1.7.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7XVF
 | | Nav1.7 mutant class2 | | 分子名称: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | 著者 | Huang, G, Wu, Q, Li, Z, Pan, X, Yan, N. | | 登録日 | 2022-05-22 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-03-01 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Unwinding and spiral sliding of S4 and domain rotation of VSD during the electromechanical coupling in Na v 1.7.
Proc.Natl.Acad.Sci.USA, 119, 2022
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