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PDB: 303 件
4CXU
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BU of 4cxu by Molmil
G4 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa, in complex with 3-Br-Phenolphenylphosphonate
分子名称: 3-bromophenyl hydrogen (S)-phenylphosphonate, ARYLSULFATASE, CALCIUM ION
著者Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F.
登録日2014-04-08
公開日2015-04-22
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
8AAA
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BU of 8aaa by Molmil
Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide
分子名称: 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide
著者Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M.
登録日2022-06-30
公開日2023-06-28
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
7QV8
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BU of 7qv8 by Molmil
Leishmania infantum BRC1 repeat in complex with LiRAD51
分子名称: ADENOSINE-5'-DIPHOSPHATE, DNA repair protein RAD51 homolog, DNA_repair_protein_BRCA2_-_putative, ...
著者Pantelejevs, T, Hyvonen, M.
登録日2022-01-20
公開日2022-03-16
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Divergent binding mode for a protozoan BRC repeat to RAD51.
Biochem.J., 479, 2022
4CXK
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BU of 4cxk by Molmil
G9 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa
分子名称: ARYLSULFATASE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F.
登録日2014-04-07
公開日2015-04-22
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5JFG
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BU of 5jfg by Molmil
Structure of humanised RadA-mutant humRadA22F in complex with peptide FHTA
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, DNA repair and recombination protein RadA, ...
著者Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M.
登録日2016-04-19
公開日2016-10-26
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Humanisation of RadA from Pyrococcus furiosus
To Be Published
3P35
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BU of 3p35 by Molmil
Polo-like kinase I Polo-box domain in complex with MQSpSPL phosphopeptide
分子名称: GLYCEROL, Serine/threonine-protein kinase PLK1, phosphopeptide
著者Sledz, P, Hyvonen, M, Abell, C.
登録日2010-10-04
公開日2011-04-27
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1
Angew.Chem.Int.Ed.Engl., 50, 2011
3P37
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Polo-like kinase I Polo-box domain in complex with FDPPLHSpTA phosphopeptide from PBIP1
分子名称: GLYCEROL, Serine/threonine-protein kinase PLK1, phosphopeptide
著者Sledz, P, Hyvonen, M, Abell, C.
登録日2010-10-04
公開日2011-04-27
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1
Angew.Chem.Int.Ed.Engl., 50, 2011
8BE1
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BU of 8be1 by Molmil
SARS-CoV-2 RBD in complex with a Fab fragment of a neutralising antibody mRBD2
分子名称: Antibody heavy chain, Antibody light chain, SULFATE ION, ...
著者Lulla, A, Brear, P, Fischer, K, Hollfelder, F, Hyvonen, M.
登録日2022-10-21
公開日2023-01-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Microfluidics-enabled fluorescence-activated cell sorting of single pathogen-specific antibody secreting cells for the rapid discovery of monoclonal antibodies
Biorxiv, 2023
6XUF
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BU of 6xuf by Molmil
HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21
分子名称: 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine, DNA repair and recombination protein RadA, PHOSPHATE ION
著者Marsh, M.E, Scott, D.E, Hyvonen, M.E.
登録日2020-01-19
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.241 Å)
主引用文献Optimising crystallographic systems for structure-guided drug discovery
To be published
8BN1
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BU of 8bn1 by Molmil
The structures of Ace2 in complex with bicyclic peptide inhibitor
分子名称: 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-4PH-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2, ...
著者Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M.
登録日2022-11-11
公開日2023-09-20
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2.
J.Med.Chem., 66, 2023
8B9P
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BU of 8b9p by Molmil
ACE2 in complex with bicyclic peptide inhibitor
分子名称: 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-GLY-ARG-GLN-PHE-CYS-HIS-THR-LEU-MET-PRO-ARG-HIS-LEU-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2
著者Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M.
登録日2022-10-06
公開日2023-09-20
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2.
J.Med.Chem., 66, 2023
6TUU
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BU of 6tuu by Molmil
Leishmania infantum Rad51 surrogate LiRadA10 in complex with 5,6,7,8-tetrahydro-2-naphthoic acid
分子名称: 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid, CHLORIDE ION, DNA repair and recombination protein RadA, ...
著者Pantelejevs, T, Hyvonen, M.
登録日2020-01-08
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Development of dedicated crystallographic systems for structure-guided drug discovery
To Be Published
8BFW
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BU of 8bfw by Molmil
The structures of Ace2 in complex with bicyclic peptide inhibitor
分子名称: 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-HIS-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2, Processed angiotensin-converting enzyme 2
著者Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M.
登録日2022-10-27
公開日2023-10-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2.
J.Med.Chem., 66, 2023
6GMD
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BU of 6gmd by Molmil
The crystal structure of CK2alpha in complex with compound 3
分子名称: ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ...
著者Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D.
登録日2018-05-25
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Bioorg. Med. Chem., 26, 2018
6RK1
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BU of 6rk1 by Molmil
Crystal structure of TSP1 domain from CCN3
分子名称: CCN family member 3, CHLORIDE ION, GLYCEROL, ...
著者Xu, E.-R, Hyvonen, M.
登録日2019-04-29
公開日2019-10-02
最終更新日2020-02-19
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献The thrombospondin module 1 domain of the matricellular protein CCN3 shows an atypical disulfide pattern and incomplete CWR layers.
Acta Crystallogr D Struct Biol, 76, 2020
4D6P
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BU of 4d6p by Molmil
RADA C-TERMINAL ATPASE DOMAIN FROM PYROCOCCUS FURIOSUS BOUND TO AMPPNP
分子名称: DNA REPAIR AND RECOMBINATION PROTEIN RADA, GLYCEROL, MAGNESIUM ION, ...
著者Marsh, M.E, Ehebauer, M.T, Scott, D, Abell, C, Blundell, T.L, Hyvonen, M.
登録日2014-11-13
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.482 Å)
主引用文献ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides
FEBS Open Bio, 6, 2016
5SCK
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BU of 5sck by Molmil
Structure of liver pyruvate kinase in complex with anthraquinone derivative 42
分子名称: 1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ...
著者Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M.
登録日2021-12-01
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.717 Å)
主引用文献Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
5SCI
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BU of 5sci by Molmil
Structure of liver pyruvate kinase in complex with anthraquinone derivative 105
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ...
著者Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M.
登録日2021-12-01
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.155 Å)
主引用文献Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
5SDT
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BU of 5sdt by Molmil
Structure of liver pyruvate kinase in complex with anthraquinone derivative 15
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine, ...
著者Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M.
登録日2022-01-20
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.944 Å)
主引用文献Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
5SCF
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BU of 5scf by Molmil
Structure of liver pyruvate kinase in complex with anthraquinone derivative 99
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine, ...
著者Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M.
登録日2021-12-01
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.185 Å)
主引用文献Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
5SCG
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BU of 5scg by Molmil
Structure of liver pyruvate kinase in complex with anthraquinone derivative 101
分子名称: (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ...
著者Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M.
登録日2021-12-01
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.937 Å)
主引用文献Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
5SCJ
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BU of 5scj by Molmil
Structure of liver pyruvate kinase in complex with anthraquinone derivative 106
分子名称: (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ...
著者Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M.
登録日2021-12-01
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.354 Å)
主引用文献Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
5SCB
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BU of 5scb by Molmil
Structure of liver pyruvate kinase in complex with anthraquinone derivative 28
分子名称: (3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ...
著者Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M.
登録日2021-12-01
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
5SC9
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BU of 5sc9 by Molmil
Structure of liver pyruvate kinase in complex with anthraquinone derivative 29
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, 1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid, MAGNESIUM ION, ...
著者Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M.
登録日2021-12-01
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.685 Å)
主引用文献Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
5SCL
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BU of 5scl by Molmil
Structure of liver pyruvate kinase in complex with anthraquinone derivative 1
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, ALIZARIN RED, MAGNESIUM ION, ...
著者Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M.
登録日2021-12-01
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.134 Å)
主引用文献Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022

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