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6IHW
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BU of 6ihw by Molmil
Crystal structure of bacterial serine phosphatase bearing R161K mutation
分子名称: MAGNESIUM ION, Phosphorylated protein phosphatase
著者Yang, C.-G, yang, T.
登録日2018-10-02
公開日2019-08-07
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural Insight into the Mechanism of Staphylococcus aureus Stp1 Phosphatase.
Acs Infect Dis., 5, 2019
4ZK5
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BU of 4zk5 by Molmil
MAP4K4 in complex with inhibitor GNE-495
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide, MAGNESIUM ION, ...
著者Harris, S.F, Wu, P, Coons, M.
登録日2015-04-29
公開日2015-09-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis.
Acs Med.Chem.Lett., 6, 2015
5I3V
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BU of 5i3v by Molmil
Crystal structure of BACE1 in complex with aminoquinoline compound 1
分子名称: (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ...
著者Whittington, D.A, Long, A.M.
登録日2016-02-11
公開日2016-03-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
5I3X
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BU of 5i3x by Molmil
Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6
分子名称: Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide
著者Whittington, D.A, Long, A.M.
登録日2016-02-11
公開日2016-03-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
5I3W
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BU of 5i3w by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2
分子名称: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
著者Whittington, D.A, Long, A.M.
登録日2016-02-11
公開日2016-03-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
5I3Y
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BU of 5i3y by Molmil
Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9
分子名称: Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide
著者Whittington, D.A, Long, A.M.
登録日2016-02-11
公開日2016-03-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
5JSG
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BU of 5jsg by Molmil
Crystal structure of Spindlin1 bound to compound EML405
分子名称: CHLORIDE ION, MAGNESIUM ION, Spindlin-1, ...
著者Su, X, Li, H.
登録日2016-05-08
公開日2017-05-10
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Developing Spindlin1 small-molecule inhibitors by using protein microarrays
Nat. Chem. Biol., 13, 2017
5JSJ
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Crystal structure of Spindlin1 bound to compound EML631
分子名称: CHLORIDE ION, MAGNESIUM ION, Spindlin-1, ...
著者Su, X, Li, H.
登録日2016-05-08
公開日2017-05-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.348 Å)
主引用文献Developing Spindlin1 small-molecule inhibitors by using protein microarrays
Nat. Chem. Biol., 13, 2017
3RVI
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BU of 3rvi by Molmil
Structure of Bace-1 (Beta-Secretase) in Complex with 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide
分子名称: (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide, Beta-secretase 1, GLYCEROL, ...
著者Sickmier, E.A.
登録日2011-05-06
公開日2011-08-31
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
2A4Q
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BU of 2a4q by Molmil
HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.
分子名称: (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ...
著者Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V.
登録日2005-06-29
公開日2006-07-04
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
5Y1Y
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BU of 5y1y by Molmil
Complex structure of nitroxoline with the first bromodomain of BRD4
分子名称: 5-nitroquinolin-8-ol, Bromodomain-containing protein 4
著者Jiang, H, Luo, C.
登録日2017-07-21
公開日2017-11-15
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.912 Å)
主引用文献Discovery of novel BET inhibitors by drug repurposing of nitroxoline and its analogues.
Org. Biomol. Chem., 15, 2017
2KEM
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BU of 2kem by Molmil
Extended structure of citidine deaminase domain of APOBEC3G
分子名称: DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION
著者Harjes, E, Gross, P.J, Chen, K, Lu, Y, Shindo, K, Nowarski, R, Gross, J.D, Kotler, M, Harris, R.S, Matsuo, H.
登録日2009-01-30
公開日2009-06-02
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献An extended structure of the APOBEC3G catalytic domain suggests a unique holoenzyme model
J.Mol.Biol., 389, 2009
4RLV
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BU of 4rlv by Molmil
Crystal Structure of AnkB 24 Ankyrin Repeats in Complex with AnkR Autoinhibition Segment
分子名称: Ankyrin-1, Ankyrin-2, SULFATE ION
著者Wei, Z, Wang, C, Zhang, M.
登録日2014-10-18
公開日2014-11-26
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.4945 Å)
主引用文献Structural basis of diverse membrane target recognitions by ankyrins.
Elife, 3, 2014
4RLY
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BU of 4rly by Molmil
Crystal Structure of AnkB Ankyrin Repeats (R1-R9) in Complex with Nav1.2 Ankyrin Binding Domain
分子名称: Nav1.2 - AnkB chimera, SULFATE ION
著者Wei, Z, Wang, C, Zhang, M.
登録日2014-10-18
公開日2014-11-26
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.5032 Å)
主引用文献Structural basis of diverse membrane target recognitions by ankyrins.
Elife, 3, 2014
3SIE
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BU of 3sie by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase
著者Chen, T.T, Chen, T, Xu, Y.C.
登録日2011-06-17
公開日2011-08-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
3SHY
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BU of 3shy by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Chen, T, Xu, Y.C.
登録日2011-06-17
公開日2011-08-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.647 Å)
主引用文献Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
3SHZ
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BU of 3shz by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Chen, T, Xu, Y.C.
登録日2011-06-17
公開日2011-08-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.449 Å)
主引用文献Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
4JII
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BU of 4jii by Molmil
Crystal Structure Of AKR1B10 Complexed With NADP+ And Zopolrestat
分子名称: 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X, Structural Genomics Consortium (SGC)
登録日2013-03-06
公開日2013-10-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).
Febs Lett., 587, 2013
5B73
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BU of 5b73 by Molmil
Crystal structure of human ZMYND8 PHD-Bromo-PWWP domain
分子名称: Protein kinase C-binding protein 1, ZINC ION
著者Li, H, Li, Y, Zheng, X.
登録日2016-06-03
公開日2016-11-02
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献ZMYND8 Reads the Dual Histone Mark H3K4me1-H3K14ac to Antagonize the Expression of Metastasis-Linked Genes
Mol.Cell, 63, 2016
4JIH
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BU of 4jih by Molmil
Crystal Structure Of AKR1B10 Complexed With NADP+ And Epalrestat
分子名称: Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
著者Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X, Structural Genomics Consortium (SGC)
登録日2013-03-06
公開日2013-10-23
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).
Febs Lett., 587, 2013
4JIR
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Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ...
著者Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X.
登録日2013-03-06
公開日2013-10-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).
Febs Lett., 587, 2013
6WSI
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BU of 6wsi by Molmil
Intact cis-2,3-epoxysuccinic acid bound to Isocitrate Lyase-1 from Mycobacterium tuberculosis
分子名称: (2R,3S)-oxirane-2,3-dicarboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
著者Krieger, I.V, Mellott, D, Meek, T.D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
登録日2020-05-01
公開日2021-03-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.749 Å)
主引用文献Covalent Inactivation of Mycobacterium tuberculosis Isocitrate Lyase by cis -2,3-Epoxy-Succinic Acid.
Acs Chem.Biol., 16, 2021
2BX4
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Crystal Structure of SARS Coronavirus Main Proteinase (P21212)
分子名称: 3C-like proteinase nsp5
著者Verschueren, K.H.G, Mesters, J.R, Bigalke, J, Hilgenfeld, R.
登録日2005-07-22
公開日2005-09-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Ph-Dependent Conformational Flexibility of the Sars-Cov Main Proteinase (M(Pro)) Dimer: Molecular Dynamics Simulations and Multiple X-Ray Structure Analyses.
J.Mol.Biol., 354, 2005
2BX3
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Crystal Structure of SARS Coronavirus Main Proteinase (P43212)
分子名称: 3C-like proteinase nsp5
著者Verschueren, K.H.G, Mesters, J.R, Hilgenfeld, R.
登録日2005-07-22
公開日2005-09-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Ph-Dependent Conformational Flexibility of the Sars-Cov Main Proteinase (M(Pro)) Dimer: Molecular Dynamics Simulations and Multiple X-Ray Structure Analyses.
J.Mol.Biol., 354, 2005
5UYU
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Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12
分子名称: (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ...
著者Whittington, D.A, Long, A.M, Sickmier, E.A.
登録日2017-02-24
公開日2017-05-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017

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