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4QA5
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BU of 4qa5 by Molmil
Crystal structure of A188T/Y306F HDAC8 in complex with a tetrapeptide substrate
分子名称: 7-AMINO-4-METHYL-CHROMEN-2-ONE, GLYCEROL, Histone deacetylase 8, ...
著者Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W.
登録日2014-05-02
公開日2014-08-06
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
4QD9
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BU of 4qd9 by Molmil
Crystal structure of Thioesterase PA1618 from Pseudomonas aeruginosa in complex with benzoyl-dO-CoA
分子名称: Thioesterase PA1618, benzoyl-oxydephosphocoenzyme A
著者Ji, T, Allen, K.N, Dunaway-Mariano, D.
登録日2014-05-13
公開日2015-05-13
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.767 Å)
主引用文献Design and Use of an Ester Analog of CoA to Trap the Michaelis Complex in a Thioesterase
To be Published
4QEN
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BU of 4qen by Molmil
crystal structure of KRYPTONITE in complex with mCHH DNA and SAH
分子名称: DNA (5'-D(*AP*CP*TP*GP*AP*TP*GP*AP*GP*TP*AP*CP*CP*AP*T)-3'), DNA (5'-D(*GP*GP*TP*AP*CP*TP*(5CM)P*AP*TP*CP*AP*GP*TP*AP*T)-3'), Histone-lysine N-methyltransferase, ...
著者Du, J, Li, S, Patel, D.J.
登録日2014-05-17
公開日2014-07-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.002 Å)
主引用文献Mechanism of DNA Methylation-Directed Histone Methylation by KRYPTONITE.
Mol.Cell, 55, 2014
4QEP
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BU of 4qep by Molmil
crystal structure of KRYPTONITE in complex with mCHG DNA and SAH
分子名称: DNA (5'-D(*AP*CP*TP*GP*CP*TP*GP*AP*GP*TP*AP*CP*CP*AP*T)-3'), DNA (5'-D(*GP*GP*TP*AP*CP*TP*(5CM)P*AP*GP*CP*AP*GP*TP*AP*T)-3'), Histone-lysine N-methyltransferase, ...
著者Du, J, Li, S, Patel, D.J.
登録日2014-05-17
公開日2014-07-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Mechanism of DNA Methylation-Directed Histone Methylation by KRYPTONITE.
Mol.Cell, 55, 2014
4QFG
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BU of 4qfg by Molmil
Structure of AMPK in complex with STAUROSPORINE inhibitor and in the absence of a synthetic activator
分子名称: 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2014-05-20
公開日2014-08-06
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.46 Å)
主引用文献Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QJ4
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BU of 4qj4 by Molmil
Structure of a fragment of human phospholipase C-beta3 delta472-569, bound to IP3 and in complex with Galphaq
分子名称: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3, CALCIUM ION, D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, ...
著者Lyon, A.M, Tesmer, J.J.G.
登録日2014-06-03
公開日2014-10-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Molecular mechanisms of phospholipase C beta 3 autoinhibition.
Structure, 22, 2014
4PXM
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BU of 4pxm by Molmil
The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with Estradiol and a glucocorticoid receptor-interacting protein 1 NR box II peptide
分子名称: ESTRADIOL, Estrogen receptor, Nuclear receptor coactivator 2
著者Fanning, S.W, Panchamukhi, S, Greene, G.L.
登録日2014-03-24
公開日2015-04-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Estrogen receptor alpha somatic mutations Y537S and D538G confer breast cancer endocrine resistance by stabilizing the activating function-2 binding conformation.
Elife, 5, 2016
4Q0E
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BU of 4q0e by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid, ...
著者Kumar, V.P, Anderson, K.S.
登録日2014-04-01
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase.
Bioorg.Med.Chem.Lett., 24, 2014
4Q20
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BU of 4q20 by Molmil
Crystal structure of a C-terminal part of tyrosine kinase (DivL) from Caulobacter crescentus CB15 at 2.50 A resolution (PSI Community Target, Shapiro)
分子名称: Sensor protein DivL
著者Joint Center for Structural Genomics (JCSG)
登録日2014-04-04
公開日2014-04-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Cell fate regulation governed by a repurposed bacterial histidine kinase.
Plos Biol., 12, 2014
4Q50
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BU of 4q50 by Molmil
The Estrogen Receptor Alpha Ligand Binding Domain D538G Mutant in Complex with 4-hydroxytamoxifen
分子名称: 4-HYDROXYTAMOXIFEN, Estrogen receptor, SULFATE ION
著者Fanning, S.W, Greene, G.L.
登録日2014-04-15
公開日2015-04-15
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.07 Å)
主引用文献Estrogen receptor alpha somatic mutations Y537S and D538G confer breast cancer endocrine resistance by stabilizing the activating function-2 binding conformation.
Elife, 5, 2016
4Q7P
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BU of 4q7p by Molmil
Crystal Structure of 1-hydroxy-3-methylpyridine-2(1H)-thione bound to hCAII
分子名称: 1-hydroxy-3-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Martin, D.P, Cohen, S.M.
登録日2014-04-25
公開日2015-03-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q87
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BU of 4q87 by Molmil
Crystal structure of 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II
分子名称: 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Martin, D.P, Cohen, S.M.
登録日2014-04-25
公開日2015-03-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q8Y
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BU of 4q8y by Molmil
Crystal structure of 2-hydroxyisoquinoline-1(2H)-thione bound to human carbonic anhydrase II
分子名称: 2-hydroxyisoquinoline-1(2H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
著者Martin, D.P, Cohen, S.M.
登録日2014-04-28
公開日2015-03-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4QA6
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BU of 4qa6 by Molmil
Crystal structure of I243N/Y306F HDAC8 in complex with a tetrapeptide substrate
分子名称: 7-AMINO-4-METHYL-CHROMEN-2-ONE, GLYCEROL, Histone deacetylase 8, ...
著者Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W.
登録日2014-05-02
公開日2014-08-06
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.053 Å)
主引用文献Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
4Q90
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BU of 4q90 by Molmil
Crystal structure of 4-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II
分子名称: 4-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Martin, D.P, Cohen, S.M.
登録日2014-04-28
公開日2015-03-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4QFR
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BU of 4qfr by Molmil
Structure of AMPK in complex with Cl-A769662 activator and STAUROSPORINE inhibitor
分子名称: 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2014-05-21
公開日2014-08-06
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.34 Å)
主引用文献Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4Q1H
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BU of 4q1h by Molmil
Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-branching
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Polyketide biosynthesis enoyl-CoA isomerase PksI, ...
著者Nair, A.V, Race, P.R, Till, M.
登録日2014-04-03
公開日2015-05-06
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-methyl branch incorporation.
Sci Rep, 10, 2020
4Q15
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BU of 4q15 by Molmil
Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with Halofuginone and AMPPNP in space group P212121 at 2.35 A
分子名称: 1,2-ETHANEDIOL, 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one, MAGNESIUM ION, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2014-04-02
公開日2016-04-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Acs Infect Dis., 3, 2017
4Q7V
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BU of 4q7v by Molmil
Crystal structure of 1-hydroxy-5-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II
分子名称: 1-hydroxy-5-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Martin, D.P, Cohen, S.M.
登録日2014-04-25
公開日2015-03-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q83
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BU of 4q83 by Molmil
Crystal structure of 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II
分子名称: 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
著者Martin, D.P, Cohen, S.M.
登録日2014-04-25
公開日2015-03-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4PYW
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BU of 4pyw by Molmil
1.92 angstrom crystal structure of A1AT:TTAI ternary complex
分子名称: ACE-THR-THR-ALA-ILE-NH2, Alpha-1-antitrypsin, GLYCEROL
著者Nyon, M.P, Day, J, Gooptu, B.
登録日2014-03-28
公開日2015-06-10
最終更新日2022-08-24
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献An integrative approach combining ion mobility mass spectrometry, X-ray crystallography, and nuclear magnetic resonance spectroscopy to study the conformational dynamics of alpha 1 -antitrypsin upon ligand binding.
Protein Sci., 24, 2015
4Q8X
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BU of 4q8x by Molmil
Crystal structure of 1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II
分子名称: 1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Martin, D.P, Cohen, S.M.
登録日2014-04-28
公開日2015-03-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q0D
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BU of 4q0d by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, methotrexate and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
著者Kumar, V.P, Anderson, K.S.
登録日2014-04-01
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.449 Å)
主引用文献Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase.
Bioorg.Med.Chem.Lett., 24, 2014
4Q99
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BU of 4q99 by Molmil
Crystal structure of 2-mercapto-4-methylphenol bound to human carbonic anhydrase II
分子名称: 4-methyl-2-sulfanylphenol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Martin, D.P, Cohen, S.M.
登録日2014-04-29
公開日2015-03-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q1K
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BU of 4q1k by Molmil
Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-branching
分子名称: GLYCEROL, PHOSPHATE ION, polyketide biosynthesis enoyl-CoA isomerase PksI
著者Nair, A.V, Race, P.R, Till, M.
登録日2014-04-03
公開日2015-05-06
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-methyl branch incorporation.
Sci Rep, 10, 2020

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