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BU of 4lfd by Molmil

Staphylococcus aureus sortase B-substrate complex
分子名称:	(CBZ)NPQ(B27) PEPTIDE, SULFATE ION, Sortase B
著者	Jacobitz, A.W, Sawaya, M.R, Yi, S.W, Amer, B.R, Huang, G.L, Nguyen, A.V, Jung, M.E, Clubb, R.T.
登録日	2013-06-26
公開日	2014-02-12
最終更新日	2023-11-15
実験手法	X-RAY DIFFRACTION (2.49 Å)
主引用文献	Structural and Computational Studies of the Staphylococcus aureus Sortase B-Substrate Complex Reveal a Substrate-stabilized Oxyanion Hole. J.Biol.Chem., 289, 2014

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BU of 2rui by Molmil

Solution Structure of the Bacillus anthracis Sortase A-substrate Complex
分子名称:	Boc-LPAT*, LPXTG-site transpeptidase family protein
著者	Chan, A.H, Yi, S, Jung, M.E, Clubb, R.T.
登録日	2014-06-22
公開日	2015-09-09
最終更新日	2023-11-15
実験手法	SOLUTION NMR
主引用文献	Structure of the Bacillus anthracis Sortase A Enzyme Bound to Its Sorting Signal: A FLEXIBLE AMINO-TERMINAL APPENDAGE MODULATES SUBSTRATE ACCESS. J.Biol.Chem., 290, 2015

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BU of 2kid by Molmil

Solution Structure of the S. Aureus Sortase A-substrate Complex
分子名称:	(PHQ)LPA(B27) peptide, CALCIUM ION, Sortase
著者	Suree, N, Liew, C.K, Villareal, V.A, Thieu, W, Fadeev, E.A, Clemens, J.J, Jung, M.E, Clubb, R.T.
登録日	2009-05-01
公開日	2009-07-21
最終更新日	2023-11-15
実験手法	SOLUTION NMR
主引用文献	The structure of the Staphylococcus aureus sortase-substrate complex reveals how the universally conserved LPXTG sorting signal is recognized. J.Biol.Chem., 284, 2009

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BU of 7azn by Molmil

Structure of mouse AsterC (GramD1c) with a new cholesterol-derived compound
分子名称:	20alpha-hydroxy-20-(5-methylhexyl)cholesterol, ETHANOL, GLYCEROL, ...
著者	Romartinez-Alonso, B, Sirvydis, K, Kim, Y, Xiao, X, Jung, M, Tontonoz, P, Schwabe, J.
登録日	2020-11-16
公開日	2021-01-13
最終更新日	2024-01-31
実験手法	X-RAY DIFFRACTION (2.09 Å)
主引用文献	Selective Aster inhibitors distinguish vesicular and nonvesicular sterol transport mechanisms. Proc.Natl.Acad.Sci.USA, 118, 2021

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BU of 4kcg by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the DI-39 inhibitor
分子名称:	Deoxycytidine kinase, N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2013-04-24
公開日	2014-03-12
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.09 Å)
主引用文献	Co-targeting of convergent nucleotide biosynthetic pathways for leukemia eradication. J.Exp.Med., 211, 2014

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BU of 4l5b by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the DI-43 inhibitor
分子名称:	1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2013-06-10
公開日	2013-09-18
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (1.94 Å)
主引用文献	Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography. J.Med.Chem., 56, 2013

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BU of 4jlk by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the F2.2.1 inhibitoR (2-[({2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-5-METHYL-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE)
分子名称:	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2013-03-12
公開日	2013-09-18
最終更新日	2024-02-28
実験手法	X-RAY DIFFRACTION (1.89 Å)
主引用文献	Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography. J.Med.Chem., 56, 2013

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BU of 8axw by Molmil

The structure of mouse AsterC (GramD1c) with Ezetimibe
分子名称:	(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one, CHLORIDE ION, ETHANOL, ...
著者	Fairall, L, Xiao, X, Burger, L, Tontonoz, P, Schwabe, J.W.R.
登録日	2022-09-01
公開日	2023-09-13
最終更新日	2024-03-20
実験手法	X-RAY DIFFRACTION (1.6 Å)
主引用文献	Aster-dependent nonvesicular transport facilitates dietary cholesterol uptake. Science, 382, 2023

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BU of 7mpk by Molmil

Crystal structure of TagA with UDP-GlcNAc
分子名称:	N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
著者	Martinez, O.E, Cascio, D, Clubb, R.T.
登録日	2021-05-04
公開日	2021-12-29
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.993 Å)
主引用文献	Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA. J.Biol.Chem., 298, 2021

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BU of 7n41 by Molmil

Crystal structure of TagA with UDP-ManNAc
分子名称:	(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase
著者	Martinez, O.E, Cascio, D, Clubb, R.T.
登録日	2021-06-03
公開日	2021-12-29
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (3.3 Å)
主引用文献	Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA. J.Biol.Chem., 298, 2021

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BU of 6oc0 by Molmil

Crystal structure of human DHODH with OSU-03012
分子名称:	Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
著者	Durst, M.A, Lavie, A.
登録日	2019-03-21
公開日	2019-11-13
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.4 Å)
主引用文献	Metabolic Modifier Screen Reveals Secondary Targets of Protein Kinase Inhibitors within Nucleotide Metabolism. Cell Chem Biol, 27, 2020

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BU of 6oc1 by Molmil

Crystal structure of human DHODH with TAK-632
分子名称:	Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
著者	Durst, M.A, Lavie, A.
登録日	2019-03-21
公開日	2019-11-13
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (2.7 Å)
主引用文献	Metabolic Modifier Screen Reveals Secondary Targets of Protein Kinase Inhibitors within Nucleotide Metabolism. Cell Chem Biol, 27, 2020

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BU of 4q1f by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 12R {N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide}
分子名称:	Deoxycytidine kinase, N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2014-04-03
公開日	2014-11-05
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014

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BU of 4q1c by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 8 {2,2'-[{4-[(2R)-4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-2,3-dihydro-1,3-thiazol-2-yl]benzene-1,2-diyl}bis(oxy)]diethanol}
分子名称:	2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol), Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2014-04-03
公開日	2014-11-05
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014

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BU of 4q1d by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 9 {2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine}
分子名称:	(R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2014-04-03
公開日	2015-02-18
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014

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BU of 4q1b by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 7 {N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide}
分子名称:	Deoxycytidine kinase, N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2014-04-03
公開日	2015-02-18
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.15 Å)
主引用文献	Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014

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BU of 4q19 by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 5 {5-(4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOL}
分子名称:	5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2014-04-03
公開日	2014-11-05
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.09 Å)
主引用文献	Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014

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BU of 4q1e by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 10 {2-{[(1R/S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol 4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine}
分子名称:	(R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, (S)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, Deoxycytidine kinase, ...
著者	Nomme, J, Lavie, A.
登録日	2014-04-03
公開日	2014-11-05
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (1.85 Å)
主引用文献	Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014

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BU of 4q1a by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 6 {2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol}
分子名称:	2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2014-04-03
公開日	2015-02-18
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014

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BU of 4q18 by Molmil

Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 4 [1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol]
分子名称:	1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE
著者	Nomme, J, Lavie, A.
登録日	2014-04-03
公開日	2014-11-05
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability. J.Med.Chem., 57, 2014

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