4LFD
 
 | | Staphylococcus aureus sortase B-substrate complex | | Descriptor: | (CBZ)NPQ(B27) PEPTIDE, SULFATE ION, Sortase B | | Authors: | Jacobitz, A.W, Sawaya, M.R, Yi, S.W, Amer, B.R, Huang, G.L, Nguyen, A.V, Jung, M.E, Clubb, R.T. | | Deposit date: | 2013-06-26 | | Release date: | 2014-02-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | 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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2RUI
 | | Solution Structure of the Bacillus anthracis Sortase A-substrate Complex | | Descriptor: | Boc-LPAT*, LPXTG-site transpeptidase family protein | | Authors: | Chan, A.H, Yi, S, Jung, M.E, Clubb, R.T. | | Deposit date: | 2014-06-22 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | 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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2KID
 | | Solution Structure of the S. Aureus Sortase A-substrate Complex | | Descriptor: | (PHQ)LPA(B27) peptide, CALCIUM ION, Sortase | | Authors: | Suree, N, Liew, C.K, Villareal, V.A, Thieu, W, Fadeev, E.A, Clemens, J.J, Jung, M.E, Clubb, R.T. | | Deposit date: | 2009-05-01 | | Release date: | 2009-07-21 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | 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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7AZN
 | | Structure of mouse AsterC (GramD1c) with a new cholesterol-derived compound | | Descriptor: | 20alpha-hydroxy-20-(5-methylhexyl)cholesterol, ETHANOL, GLYCEROL, ... | | Authors: | Romartinez-Alonso, B, Sirvydis, K, Kim, Y, Xiao, X, Jung, M, Tontonoz, P, Schwabe, J. | | Deposit date: | 2020-11-16 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Selective Aster inhibitors distinguish vesicular and nonvesicular sterol transport mechanisms.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MPK
 | | Crystal structure of TagA with UDP-GlcNAc | | Descriptor: | N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE | | Authors: | Martinez, O.E, Cascio, D, Clubb, R.T. | | Deposit date: | 2021-05-04 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.993 Å) | | Cite: | Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA.
J.Biol.Chem., 298, 2021
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7N41
 | | Crystal structure of TagA with UDP-ManNAc | | Descriptor: | (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 | | Authors: | Martinez, O.E, Cascio, D, Clubb, R.T. | | Deposit date: | 2021-06-03 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA.
J.Biol.Chem., 298, 2021
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8AXW
 | | The structure of mouse AsterC (GramD1c) with Ezetimibe | | Descriptor: | (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, ... | | Authors: | Fairall, L, Xiao, X, Burger, L, Tontonoz, P, Schwabe, J.W.R. | | Deposit date: | 2022-09-01 | | Release date: | 2023-09-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Aster-dependent nonvesicular transport facilitates dietary cholesterol uptake.
Science, 382, 2023
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4Q1B
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4Q1D
 | | 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} | | Descriptor: | (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2015-02-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4Q19
 | | 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} | | Descriptor: | 5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4Q18
 | | 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] | | Descriptor: | 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 | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4L5B
 | | Human dCK C4S-S74E mutant in complex with UDP and the DI-43 inhibitor | | Descriptor: | 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 | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2013-06-10 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography.
J.Med.Chem., 56, 2013
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4JLK
 | | 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) | | Descriptor: | 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 | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2013-03-12 | | Release date: | 2013-09-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Development of new deoxycytidine kinase inhibitors and noninvasive in vivo evaluation using positron emission tomography.
J.Med.Chem., 56, 2013
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4KCG
 | | Human dCK C4S-S74E mutant in complex with UDP and the DI-39 inhibitor | | Descriptor: | 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 | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2013-04-24 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Co-targeting of convergent nucleotide biosynthetic pathways for leukemia eradication.
J.Exp.Med., 211, 2014
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6OC0
 | | Crystal structure of human DHODH with OSU-03012 | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Durst, M.A, Lavie, A. | | Deposit date: | 2019-03-21 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Metabolic Modifier Screen Reveals Secondary Targets of Protein Kinase Inhibitors within Nucleotide Metabolism.
Cell Chem Biol, 27, 2020
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6OC1
 | | Crystal structure of human DHODH with TAK-632 | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Durst, M.A, Lavie, A. | | Deposit date: | 2019-03-21 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Metabolic Modifier Screen Reveals Secondary Targets of Protein Kinase Inhibitors within Nucleotide Metabolism.
Cell Chem Biol, 27, 2020
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4Q1E
 | | 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} | | Descriptor: | (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, ... | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4Q1A
 | | 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} | | Descriptor: | 2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2015-02-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4Q1C
 | | 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} | | Descriptor: | 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 | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4Q1F
 | | 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} | | Descriptor: | 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 | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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