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7D5L
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Discovery of BMS-986144, a Third Generation, Pan Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection
分子名称: NS3/4A Protease, ZINC ION, [1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
著者Ghosh, K, Anumula, R, Kumar, A.
登録日2020-09-26
公開日2020-12-16
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of BMS-986144, a Third-Generation, Pan-Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 63, 2020
4NB4
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Pantothenamide-bound Pantothenate kinase from Staphylococcus aureus
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ...
著者Hughes, S.J, Antoshchenko, T, Smil, D, Park, H.W.
登録日2013-10-22
公開日2014-03-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus.
Proteins, 82, 2014
4NE2
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Pantothenamide-bound Pantothenate Kinase from Klebsiella pneumoniae
分子名称: (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Hughes, S.J, Antoshchenko, T, Kim, K.P, Smil, D, Park, H.W.
登録日2013-10-28
公開日2014-02-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus.
Proteins, 82, 2014
8G7H
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Crystal Structure of FosB from Bacillus cereus with Zinc and (1-hydroxypropan-2-yl)phosphonic acid
分子名称: FORMIC ACID, GLYCEROL, MAGNESIUM ION, ...
著者Travis, S, Pang, A.H, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K.
登録日2023-02-16
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus.
Rsc Med Chem, 14, 2023
8F4T
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Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with proguanil
分子名称: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Punetha, A, Pang, A.H, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2022-11-11
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Biochemistry, 62, 2023
7PCG
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BurG (holo) in complex with cyclopropane-1,1-dicarboxylate (7): Biosynthesis of cyclopropanol rings in bacterial toxins
分子名称: GLYCEROL, Ketol-acid reductoisomerase, MAGNESIUM ION, ...
著者Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C.
登録日2021-08-03
公開日2022-08-10
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
5MZK
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Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
分子名称: 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-01-31
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
5MZC
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Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-ethoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
分子名称: 3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-01-31
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
5MZI
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Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
分子名称: 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-01-31
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
5N7T
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BU of 5n7t by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
分子名称: 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-02-21
公開日2017-06-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.
Bioorg. Med. Chem. Lett., 27, 2017
3OW3
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BU of 3ow3 by Molmil
Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors
分子名称: (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J.
登録日2010-09-17
公開日2010-11-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3OW4
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Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors
分子名称: (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, GSK 3 beta peptide, RAC-alpha serine/threonine-protein kinase
著者Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J.
登録日2010-09-17
公開日2010-11-10
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
6OIA
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BU of 6oia by Molmil
(1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase
分子名称: (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid, GLYCEROL, Ornithine aminotransferase, ...
著者Catlin, D.S, Liu, D, Moschitto, M.J, Doubleday, P.F, Kelleher, N, Silverman, R.B.
登録日2019-04-09
公開日2019-09-18
最終更新日2020-04-01
実験手法X-RAY DIFFRACTION (1.777 Å)
主引用文献Mechanism of Inactivation of Ornithine Aminotransferase by (1S,3S)-3-Amino-4-(hexafluoropropan-2-ylidenyl)cyclopentane-1-carboxylic Acid.
J.Am.Chem.Soc., 141, 2019
5NAB
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BU of 5nab by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
分子名称: 3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
6OYB
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Crystal structure of H62G mutant of human macrophage migration inhibitory factor
分子名称: GLYCEROL, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ...
著者Pantouris, G, Lolis, E.
登録日2019-05-14
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Regulation of MIF Enzymatic Activity by an Allosteric Site at the Central Solvent Channel.
Cell Chem Biol, 27, 2020
6OYE
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Crystal structure of Y99F mutant of human macrophage migration inhibitory factor
分子名称: GLYCEROL, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ...
著者Pantouris, G, Lolis, E.
登録日2019-05-14
公開日2020-04-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Regulation of MIF Enzymatic Activity by an Allosteric Site at the Central Solvent Channel.
Cell Chem Biol, 27, 2020
6OYG
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Crystal structure of H62F mutant of human macrophage migration inhibitory factor
分子名称: GLYCEROL, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ...
著者Pantouris, G, Lolis, E.
登録日2019-05-14
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Regulation of MIF Enzymatic Activity by an Allosteric Site at the Central Solvent Channel.
Cell Chem Biol, 27, 2020
6OY8
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Crystal structure of Y99G mutant of human macrophage migration inhibitory factor
分子名称: GLYCEROL, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ...
著者Pantouris, G, Lolis, E.
登録日2019-05-14
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Regulation of MIF Enzymatic Activity by an Allosteric Site at the Central Solvent Channel.
Cell Chem Biol, 27, 2020
3IRO
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BU of 3iro by Molmil
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase complexed with NADPH and Q-8 antifolate
分子名称: 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine, ACETATE ION, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
登録日2009-08-24
公開日2010-07-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
3INV
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BU of 3inv by Molmil
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH NADPH, dUMP AND C-448 ANTIFOLATE
分子名称: 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
登録日2009-08-13
公開日2010-07-28
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase
To be Published
4XX7
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Crystal structure of M2A mutant of human macrophage migration inhibitory factor
分子名称: GLYCEROL, ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, ...
著者Pantouris, G, Lolis, E.
登録日2015-01-29
公開日2015-09-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献An Analysis of MIF Structural Features that Control Functional Activation of CD74.
Chem.Biol., 22, 2015
1YSR
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BU of 1ysr by Molmil
Crystal Structure of ATP binding domain of PrrB from Mycobacterium Tuberculosis
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Sensor-type histidine kinase prrB
著者Nowak, E, Panjikar, S, Tucker, P, Mycobacterium Tuberculosis Structural Proteomics Project (XMTB)
登録日2005-02-09
公開日2005-07-12
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Crystal Structure of ATP binding domain of PrrB from Mycobacterium Tuberculosis
To be published
1YS7
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Crystal structure of the response regulator protein prrA complexed with Mg2+
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, GLYCEROL, ...
著者Nowak, E, Panjikar, S, Tucker, P, Mycobacterium Tuberculosis Structural Proteomics Project (XMTB)
登録日2005-02-07
公開日2006-02-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献The structural basis of signal transduction for the response regulator PrrA from Mycobacterium tuberculosis.
J.Biol.Chem., 281, 2006
5K51
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Trypanosome brucei Hypoxanthine-guanine phosphoribosyltranferase in complex with a 9-[5-(phosphonoheptyl]hypoxanthine
分子名称: 5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase
著者Teran, D, Guddat, L.
登録日2016-05-22
公開日2016-11-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.956 Å)
主引用文献Crystal structures and inhibition of Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase.
Sci Rep, 6, 2016
1MZ5
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Trypanosoma rangeli sialidase
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, sialidase
著者Buschiazzo, A, Tavares, G.A, Campetella, O, Spinelli, S, Cremona, M.L, Paris, G, Amaya, M.F, Frasch, A.C.C, Alzari, P.M.
登録日2002-10-05
公開日2002-10-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural basis of sialyltransferase activity in trypanosomal sialidases
Embo J., 19, 2000

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