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PDB: 12479 件

7ADW
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Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone.
分子名称: 2-methyl-1-(4-methylphenyl)propan-1-one, 3C-like proteinase, CHLORIDE ION, ...
著者Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-09-16
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7A1U
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Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid.
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, FUSIDIC ACID, ...
著者Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-08-14
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
5L2I
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The X-ray co-crystal structure of human CDK6 and Palbociclib.
分子名称: 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE, Cyclin-dependent kinase 6
著者Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A.
登録日2016-08-01
公開日2016-08-24
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
5L2S
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The X-ray co-crystal structure of human CDK6 and Abemaciclib.
分子名称: Cyclin-dependent kinase 6, N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine
著者Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A.
登録日2016-08-02
公開日2016-08-24
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
1A6I
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TET REPRESSOR, CLASS D VARIANT
分子名称: TETRACYCLINE REPRESSOR PROTEIN CLASS D
著者Orth, P, Cordes, F, Schnappinger, D, Hillen, W, Saenger, W, Hinrichs, W.
登録日1998-02-25
公開日1999-03-02
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Conformational changes of the Tet repressor induced by tetracycline trapping.
J.Mol.Biol., 279, 1998
5L2W
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The X-ray co-crystal structure of human CDK2/CyclinE and Dinaciclib.
分子名称: 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1, ...
著者Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A.
登録日2016-08-02
公開日2016-08-24
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
5L2T
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The X-ray co-crystal structure of human CDK6 and Ribociclib.
分子名称: 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Cyclin-dependent kinase 6
著者Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A.
登録日2016-08-02
公開日2016-08-24
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
5MS4
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Kallikrein-related peptidase 8 leupeptin inhibitor complex
分子名称: CALCIUM ION, Kallikrein-8, LEUPEPTIN, ...
著者Debela, M, Magdolen, V, Skala, W, Bode, W, Brandstetter, H, Goettig, P.
登録日2016-12-30
公開日2018-01-17
最終更新日2019-10-09
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural determinants of specificity and regulation of activity in the allosteric loop network of human KLK8/neuropsin.
Sci Rep, 8, 2018
5MS3
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Kallikrein-related peptidase 8 calcium complex
分子名称: CALCIUM ION, Kallikrein-8
著者Debela, M, Magdolen, V, Skala, W, Bode, W, Brandstetter, H, Goettig, P.
登録日2016-12-30
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Specificity profiles and antagonistic Ca2+ and Zn2+ regulation of human KLK8/neuropsin activity by modules identified in crystal structures
To Be Published
5NOO
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Crystal Structure of C.elegans Thymidylate Synthase in Complex with dUMP and Tomudex
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, TOMUDEX, Thymidylate synthase
著者Wilk, P, Jarmula, A, Maj, P, Dowiercial, A, Banaszak, K, Rypniewski, W, Rode, W.
登録日2017-04-12
公開日2017-05-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS.
J. Mol. Graph. Model., 77, 2017
8GZ4
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Crystal structure of MPXV phosphatase
分子名称: Dual specificity protein phosphatase H1, PHOSPHATE ION
著者Yang, H.T, Wang, W, Huang, H.J, Ji, X.Y.
登録日2022-09-25
公開日2023-05-17
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.802 Å)
主引用文献Crystal structure of monkeypox H1 phosphatase, an antiviral drug target.
Protein Cell, 14, 2023
7QCM
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Structure of SARS-CoV-2 Papain-like Protease bound to N-(3-methoxy-4-hydroxy-acetophenone)thiosemicarbazone
分子名称: CHLORIDE ION, GLYCEROL, N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone, ...
著者Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
登録日2021-11-24
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7QCK
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Structure of SARS-CoV-2 Papain-like Protease bound to N-(2,5-dihydroxybenzylidene)-thiosemicarbazone
分子名称: CHLORIDE ION, GLYCEROL, N-(2,5-dihydroxybenzylidene)-thiosemicarbazone, ...
著者Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
登録日2021-11-24
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7QCI
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Structure of SARS-CoV-2 Papain-like Protease bound to N-(3,4-dihydroxybenzylidene)-thiosemicarbazone
分子名称: CHLORIDE ION, GLYCEROL, N-(3,4-dihydroxybenzylidene)-thiosemicarbazone, ...
著者Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
登録日2021-11-24
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7QCJ
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Structure of SARS-CoV-2 Papain-like Protease bound to N-(2,4-dihydroxybenzylidene)-thiosemicarbazone
分子名称: CHLORIDE ION, GLYCEROL, N-(2,4-dihydroxybenzylidene)-thiosemicarbazone, ...
著者Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
登録日2021-11-24
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7QCH
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Structure of SARS-CoV-2 Papain-like Protease bound to N-(3,5-dimethoxy-4-hydroxybenzyliden)thiosemicarbazone
分子名称: CHLORIDE ION, GLYCEROL, N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone, ...
著者Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
登録日2021-11-24
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
7QCG
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Structure of SARS-CoV-2 Papain-like Protease bound to N-(2-pyrrolidyl)-3,4,5-trihydroxybenzoylhydrazone
分子名称: 3,4,5-tris(oxidanyl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide, CHLORIDE ION, GLYCEROL, ...
著者Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A.
登録日2021-11-23
公開日2022-03-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
5P21
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REFINED CRYSTAL STRUCTURE OF THE TRIPHOSPHATE CONFORMATION OF H-RAS P21 AT 1.35 ANGSTROMS RESOLUTION: IMPLICATIONS FOR THE MECHANISM OF GTP HYDROLYSIS
分子名称: C-H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
著者Pai, E.F, Wittinghofer, A, Kabsch, W.
登録日1990-04-30
公開日1992-01-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Refined crystal structure of the triphosphate conformation of H-ras p21 at 1.35 A resolution: implications for the mechanism of GTP hydrolysis.
EMBO J., 9, 1990
6LB8
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Crystal structure of the Ca2+-free T4L-MICU1-MICU2 complex
分子名称: Calcium uptake protein 2, mitochondrial, Endolysin,Calcium uptake protein 1
著者Wu, W, Shen, Q, Zheng, J, Jia, Z.
登録日2019-11-13
公開日2020-07-15
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.283 Å)
主引用文献The structure of the MICU1-MICU2 complex unveils the regulation of the mitochondrial calcium uniporter.
Embo J., 39, 2020
7NEV
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Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin
分子名称: 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H.M, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashhour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Xavier, P.L, Ullah, N, Andaleeb, H, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Zaitsev-Doyle, J.J, Rogers, C, Gieseler, H, Melo, D, Monteiro, D.C.F, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schluenzen, F, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Sun, X, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2021-02-05
公開日2021-03-03
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
5O2F
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Crystal structure of NDM-1 in complex with hydrolyzed ampicillin - new refinement
分子名称: (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A.
登録日2017-05-20
公開日2018-12-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
2TPI
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ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY
分子名称: ISOLEUCINE, MERCURY (II) ION, TRYPSIN INHIBITOR, ...
著者Walter, J, Steigemann, W, Singh, T.P, Bartunik, H, Bode, W, Huber, R.
登録日1981-10-26
公開日1982-03-04
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献On the Disordered Activation Domain in Trypsinogen. Chemical Labelling and Low-Temperature Crystallography
Acta Crystallogr.,Sect.B, 38, 1982
6S8N
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Cryo-EM structure of LptB2FGC in complex with lipopolysaccharide
分子名称: 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, DODECYL-BETA-D-MALTOSIDE, Inner membrane protein yjgQ, ...
著者Tang, X.D, Chang, S.H, Luo, Q.H, Zhang, Z.Y, Qiao, W, Xu, C.H, Zhang, C.B, Niu, Y, Yang, W.X, Wang, T, Zhang, Z.B, Zhu, X.F, Dong, C.J, Zhang, X, Dong, H.H.
登録日2019-07-10
公開日2019-09-25
最終更新日2024-05-22
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Cryo-EM structures of lipopolysaccharide transporter LptB2FGC in lipopolysaccharide or AMP-PNP-bound states reveal its transport mechanism.
Nat Commun, 10, 2019
6S8H
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Cryo-EM structure of LptB2FG in complex with LPS
分子名称: (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, DODECYL-BETA-D-MALTOSIDE, ...
著者Tang, X.D, Chang, S.H, Luo, Q.H, Zhang, Z.Y, Qiao, W, Xu, C.H, Zhang, C.B, Niu, Y, Yang, W.X, Wang, T, Zhang, Z.B, Zhu, X.F, Dong, C.J, Zhang, X, Dong, H.H.
登録日2019-07-10
公開日2019-09-25
最終更新日2024-05-22
実験手法ELECTRON MICROSCOPY (3.7 Å)
主引用文献Cryo-EM structures of lipopolysaccharide transporter LptB2FGC in lipopolysaccharide or AMP-PNP-bound states reveal its transport mechanism.
Nat Commun, 10, 2019
5O2E
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Crystal structure of NDM-1 in complex with hydrolyzed cefuroxime - new refinement
分子名称: (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ...
著者Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A.
登録日2017-05-20
公開日2018-12-26
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018

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件を2024-07-10に公開中

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