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6MDC
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BU of 6mdc by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 1 SHP389
分子名称: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
著者Fodor, M, Stams, T.
登録日2018-09-04
公開日2019-02-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
J. Med. Chem., 62, 2019
4ZGE
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BU of 4zge by Molmil
Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1
分子名称: FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit
著者Wu, R, Martinez, S, Holz, R, Liu, D.
登録日2015-04-22
公開日2015-07-01
最終更新日2015-07-08
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
4ZGJ
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BU of 4zgj by Molmil
Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1
分子名称: FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit
著者Wu, R, Martinez, S, Holz, R, Liu, D.
登録日2015-04-23
公開日2015-07-01
最終更新日2015-07-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
4ZGD
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BU of 4zgd by Molmil
Mutant R157A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1
分子名称: FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit
著者Wu, R, Martinez, S, Holz, R, Liu, D.
登録日2015-04-22
公開日2015-07-01
最終更新日2015-07-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
5VE6
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BU of 5ve6 by Molmil
Crystal structure of Sugen kinase 223
分子名称: Tyrosine-protein kinase SgK223
著者Patel, O, Lucet, I, Panjikar, S.
登録日2017-04-03
公開日2017-10-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.953 Å)
主引用文献Structure of SgK223 pseudokinase reveals novel mechanisms of homotypic and heterotypic association.
Nat Commun, 8, 2017
6TIK
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BU of 6tik by Molmil
Hepatitis B virus core shell--virus-like particle with NadA epitope
分子名称: Capsid protein,Putative adhesin/invasin,Capsid protein,Factor H-binding protein
著者Roseman, A.M, Colllins, R.F, Derrick, J.P.
登録日2019-11-22
公開日2020-04-29
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献An assessment of the use of Hepatitis B Virus core protein virus-like particles to display heterologous antigens from Neisseria meningitidis.
Vaccine, 38, 2020
3UW4
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BU of 3uw4 by Molmil
Crystal structure of cIAP1 BIR3 bound to GDC0152
分子名称: Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ...
著者Maurer, B, Hymowitz, S.
登録日2011-11-30
公開日2012-02-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
3UW5
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BU of 3uw5 by Molmil
Crystal structure of the BIR domain of MLIAP bound to GDC0152
分子名称: Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ...
著者Maurer, B, Hymowitz, S.G.
登録日2011-11-30
公開日2012-02-22
最終更新日2017-08-02
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
5KMZ
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BU of 5kmz by Molmil
Solution NMR structure of Tetrahymena telomerase RNA pseudoknot
分子名称: Telomerase RNA pseudoknot
著者Cash, D.D, Feigon, J.
登録日2016-06-27
公開日2016-10-12
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Structure of Tetrahymena telomerase reveals previously unknown subunits, functions, and interactions.
Science, 350, 2015
4AIP
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BU of 4aip by Molmil
The FrpB iron transporter from Neisseria meningitidis (F3-3 variant)
分子名称: 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, FE-REGULATED PROTEIN B, GLUTAMIC ACID
著者Saleem, M, Prince, S.M, Derrick, J.P.
登録日2012-02-11
公開日2013-01-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Use of a Molecular Decoy to Segregate Transport from Antigenicity in the Frpb Iron Transporter from Neisseria Meningitidis
Plos One, 8, 2013
4AIQ
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BU of 4aiq by Molmil
The FrpB iron transporter from Neisseria meningitidis (F5-1 variant)
分子名称: FE (III) ION, FERRIC ENTEROBACTIN RECEPTOR, IMIDAZOLE
著者Saleem, M, Prince, S.M, Derrick, J.P.
登録日2012-02-11
公開日2013-01-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Use of a Molecular Decoy to Segregate Transport from Antigenicity in the Frpb Iron Transporter from Neisseria Meningitidis
Plos One, 8, 2013
5GSA
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BU of 5gsa by Molmil
EED in complex with an allosteric PRC2 inhibitor
分子名称: Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED
著者Zhao, K, Zhao, M, Luo, X, Zhang, H.
登録日2016-08-15
公開日2017-02-01
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of
Nat. Chem. Biol., 13, 2017
4B7O
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BU of 4b7o by Molmil
THE FrpB IRON TRANSPORTER FROM NEISSERIA MENINGITIDIS (F5-1 VARIANT) APOPROTEIN FORM
分子名称: IRON-REGULATED OUTER MEMBRANE PROTEIN
著者Saleem, M, Prince, S.M, Derrick, J.P.
登録日2012-08-21
公開日2013-01-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Use of a Molecular Decoy to Segregate Transport from Antigenicity in the Frpb Iron Transporter from Neisseria Meningitidis.
Plos One, 8, 2013
6BCS
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BU of 6bcs by Molmil
LilrB2 D1D2 domains complexed with benzamidine
分子名称: BENZAMIDINE, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Cao, Q, Sawaya, M.R, Eisenberg, D.S.
登録日2017-10-20
公開日2018-09-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Inhibiting amyloid-beta cytotoxicity through its interaction with the cell surface receptor LilrB2 by structure-based design.
Nat Chem, 10, 2018
7JVM
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BU of 7jvm by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155
分子名称: (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
著者Fodor, M, Stams, T.
登録日2020-08-21
公開日2020-09-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.166 Å)
主引用文献Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
7JVN
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BU of 7jvn by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24
分子名称: 6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
著者Fodor, M, Stams, T.
登録日2020-08-21
公開日2020-09-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.917 Å)
主引用文献Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
7LHZ
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BU of 7lhz by Molmil
K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25)
分子名称: (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3'), ...
著者Noeske, J, Shu, W, Bellamacina, C.
登録日2021-01-26
公開日2021-05-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria.
J.Med.Chem., 64, 2021
8GQE
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BU of 8gqe by Molmil
Crystal structure of the W285A mutant of UVR8 in complex with RUP2
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Ultraviolet-B receptor UVR8, WD repeat-containing protein RUP2
著者Wang, Y.D, Wang, L.X, Guan, Z.Y, chang, H.F, Yin, P.
登録日2022-08-30
公開日2022-09-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献RUP2 facilitates UVR8 redimerization via two interfaces.
Plant Commun., 4, 2023
6QBL
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BU of 6qbl by Molmil
NMR Structure of Big-defensin 1 from oyster Crassostrea gigas
分子名称: Big defensin 1
著者Loth, K, Meudal, H, Delmas, A.F.
登録日2018-12-21
公開日2019-12-11
実験手法SOLUTION NMR
主引用文献The Ancestral N-Terminal Domain of Big Defensins Drives Bacterially Triggered Assembly into Antimicrobial Nanonets.
Mbio, 10, 2019
6QBK
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BU of 6qbk by Molmil
NMR Structure of Big-defensin 1 [44-93] from oyster Crassostrea gigas
分子名称: Big defensin 1
著者Loth, K, Meudal, H, Delmas, A.F.
登録日2018-12-21
公開日2019-12-11
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献The Ancestral N-Terminal Domain of Big Defensins Drives Bacterially Triggered Assembly into Antimicrobial Nanonets.
Mbio, 10, 2019
7T72
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BU of 7t72 by Molmil
Epitope-based selection of SARS-CoV-2 neutralizing antibodies from convalescent patients
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody heavy chain, Antibody light chain, ...
著者Langley, D.B, Christ, D, Rouet, R.
登録日2021-12-14
公開日2022-12-21
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3.177 Å)
主引用文献Broadly neutralizing SARS-CoV-2 antibodies through epitope-based selection from convalescent patients.
Nat Commun, 14, 2023
7T5O
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BU of 7t5o by Molmil
VFLIP Spike Trimer with GAR03
分子名称: GAR03 Fab heavy chain, GAR03 Fab light chain, Spike glycoprotein
著者Sobti, M, Stewart, A.G, Rouet, R, Langley, D.B.
登録日2021-12-12
公開日2023-01-25
最終更新日2023-08-09
実験手法ELECTRON MICROSCOPY (3.39 Å)
主引用文献Broadly neutralizing SARS-CoV-2 antibodies through epitope-based selection from convalescent patients.
Nat Commun, 14, 2023
8JBQ
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BU of 8jbq by Molmil
Pro-alpha-hemolysin of Vibrio campbellii
分子名称: Hemolysin, SULFATE ION
著者Lin, S.M, Chen, Y.A, Chiu, Y.C.
登録日2023-05-09
公開日2023-09-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural basis for calcium-stimulating pore formation of Vibrio alpha-hemolysin.
Nat Commun, 14, 2023
8JC7
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Cryo-EM structure of Vibrio campbellii alpha-hemolysin
分子名称: CALCIUM ION, Hemolysin, POTASSIUM ION
著者Wang, C.H, Yeh, M.K, Ho, M.C, Lin, S.M.
登録日2023-05-10
公開日2023-09-27
最終更新日2023-10-04
実験手法ELECTRON MICROSCOPY (2.06 Å)
主引用文献Structural basis for calcium-stimulating pore formation of Vibrio alpha-hemolysin.
Nat Commun, 14, 2023
8H2D
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The hypothetical protein from Mycobacterium tuberculosis mutant - E47A
分子名称: Uncharacterized protein Rv1546
著者Kim, D.H, Na, Y, Lee, B.J.
登録日2022-10-05
公開日2023-09-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Domain swapping of the C-terminal helix promotes the dimerization of a novel ribonuclease protein from Mycobacterium tuberculosis.
Protein Sci., 32, 2023

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