7B12
 
 | | HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid | | Descriptor: | ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid, Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, ... | | Authors: | Musil, D, Klein, M, Crosignani, S. | | Deposit date: | 2020-11-23 | | Release date: | 2021-12-01 | | Last modified: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structure-Based Optimization and Discovery of M3258, a Specific Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i).
J.Med.Chem., 64, 2021
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4GU9
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4GU6
 | | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide | | Descriptor: | Focal adhesion kinase 1, N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide | | Authors: | Musil, D, Heinrich, T. | | Deposit date: | 2012-08-29 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-based discovery of new highly substituted 1H-pyrrolo[2,3-b]- and 3H-imidazolo[4,5-b]-pyridines as focal adhesion kinase inhibitors.
J.Med.Chem., 56, 2013
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7N91
 | | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | | Descriptor: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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7N93
 | | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | | Descriptor: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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7OCV
 | | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.432 Å) | | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.
J.Med.Chem., 64, 2021
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1H47
 | | Structures of MECP synthase in complex with (i) CMP and (ii) CMP and product | | Descriptor: | 2C-METHYL-D-ERYTHRITOL-2,4-CYCLODIPHOSPHATE SYNTHASE, CYTIDINE-5'-MONOPHOSPHATE, GERANYL DIPHOSPHATE, ... | | Authors: | Kemp, L.E, Alphey, M.S, Bond, C.S, Hunter, W.N. | | Deposit date: | 2003-02-24 | | Release date: | 2004-10-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | The Identification of Isoprenoids that Bind in the Intersubunit Cavity of Escherichia Coli 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase by Complementary Biophysical Methods
Acta Crystallogr.,Sect.D, 61, 2005
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1H48
 | | The structure of 2C-Methyl-D-erythritol 2,4-cyclodiphosphate synthase in complex with CMP and product | | Descriptor: | 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE, 2C-METHYL-D-ERYTHRITOL-2,4-CYCLODIPHOSPHATE SYNTHASE, CYTIDINE-5'-MONOPHOSPHATE, ... | | Authors: | Kemp, L.E, Alphey, M.S, Bond, C.S, Hunter, W.N. | | Deposit date: | 2003-02-24 | | Release date: | 2004-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Identification of Isoprenoids that Bind in the Intersubunit Cavity of Escherichia Coli 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase by Complementary Biophysical Methods
Acta Crystallogr.,Sect.D, 61, 2005
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2VF3
 | | Aquifex aeolicus IspE in complex with ligand | | Descriptor: | 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Alphey, M.S, Hunter, W.N. | | Deposit date: | 2007-10-30 | | Release date: | 2008-11-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitors of the Kinase Ispe: Structure-Activity Relationships and Co-Crystal Structure Analysis.
Org.Biomol.Chem., 6, 2008
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2V2Q
 | | IspE in complex with ligand | | Descriptor: | 4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO}-5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE, 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL KINASE, BROMIDE ION, ... | | Authors: | Alphey, M.S, Hunter, W.N. | | Deposit date: | 2007-06-06 | | Release date: | 2007-06-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and Characterization of Cytidine Derivatives that Inhibit the Kinase Ispe of the Non-Mevalonate Pathway for Isoprenoid Biosynthesis.
Chemmedchem, 3, 2008
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2V2V
 | | IspE in complex with ligand | | Descriptor: | 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE, 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE, BROMIDE ION, ... | | Authors: | Alphey, M.S, Hunter, W.N. | | Deposit date: | 2007-06-07 | | Release date: | 2007-06-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Synthesis and Characterization of Cytidine Derivatives that Inhibit the Kinase Ispe of the Non-Mevalonate Pathway for Isoprenoid Biosynthesis.
Chemmedchem, 3, 2008
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5HBH
 | | CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide | | Descriptor: | 1,2-ETHANEDIOL, 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide, Cyclin-C, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
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5HBE
 | | CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one | | Descriptor: | 1,2-ETHANEDIOL, 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one, Cyclin-C, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
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5HBJ
 | | CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | | Descriptor: | 1,2-ETHANEDIOL, 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
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3KEF
 | | Crystal structure of IspH:DMAPP-complex | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, DIMETHYLALLYL DIPHOSPHATE, FE3-S4 CLUSTER | | Authors: | Groll, M, Graewert, T, Span, I, Eisenreich, W, Bacher, A. | | Deposit date: | 2009-10-26 | | Release date: | 2010-01-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing the reaction mechanism of IspH protein by x-ray structure analysis.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3KEM
 | | Crystal structure of IspH:IPP complex | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, FE3-S4 CLUSTER | | Authors: | Groll, M, Graewert, T, Span, I, Eisenreich, W, Bacher, A. | | Deposit date: | 2009-10-26 | | Release date: | 2010-01-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Probing the reaction mechanism of IspH protein by x-ray structure analysis.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3KE9
 | | Crystal structure of IspH:Intermediate-complex | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | | Authors: | Groll, M, Graewert, T, Span, I, Eisenreich, W, Bacher, A. | | Deposit date: | 2009-10-24 | | Release date: | 2010-01-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the reaction mechanism of IspH protein by x-ray structure analysis.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3KEL
 | | Crystal Structure of IspH:PP complex | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, FE3-S4 CLUSTER, PYROPHOSPHATE 2- | | Authors: | Groll, M, Graewert, T, Span, I, Eisenreich, W, Bacher, A. | | Deposit date: | 2009-10-26 | | Release date: | 2010-01-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Probing the reaction mechanism of IspH protein by x-ray structure analysis.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3KE8
 | | Crystal structure of IspH:HMBPP-complex | | Descriptor: | 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | | Authors: | Groll, M, Graewert, T, Span, I, Eisenreich, W, Bacher, A. | | Deposit date: | 2009-10-24 | | Release date: | 2010-01-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing the reaction mechanism of IspH protein by x-ray structure analysis.
Proc.Natl.Acad.Sci.USA, 107, 2010
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1OJ4
 | | Ternary complex of 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | | Descriptor: | 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL, 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL KINASE, CHLORIDE ION, ... | | Authors: | Miallau, L, Alphey, M.S, Hunter, W.N. | | Deposit date: | 2003-06-30 | | Release date: | 2003-07-31 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Biosynthesis of Isoprenoids: Crystal Structure of 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase
Proc.Natl.Acad.Sci.USA, 100, 2003
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1W57
 | | Structure of the Bifunctional IspDF from Campylobacter jejuni containing Zn | | Descriptor: | CYTIDINE-5'-MONOPHOSPHATE, GERANYL DIPHOSPHATE, ISPD/ISPF BIFUNCTIONAL ENZYME, ... | | Authors: | Gabrielsen, M, Bond, C.S, Hunter, W.N. | | Deposit date: | 2004-08-06 | | Release date: | 2004-10-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Hexameric Assembly of the Bifunctional Methylerythritol 2,4-Cyclodiphosphate Synthase and Protein-Protein Associations in the Deoxy-Xylulose-Dependent Pathway of Isoprenoid Precursor Biosynthesis
J.Biol.Chem., 279, 2004
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1W55
 | | Structure of the Bifunctional IspDF from Campylobacter jejuni | | Descriptor: | 1,2-ETHANEDIOL, CYTIDINE-5'-MONOPHOSPHATE, GERANYL DIPHOSPHATE, ... | | Authors: | Gabrielsen, M, Bond, C.S, Hunter, W.N. | | Deposit date: | 2004-08-05 | | Release date: | 2004-10-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Hexameric Assembly of the Bifunctional Methylerythritol 2,4-Cyclodiphosphate Synthase and Protein-Protein Associations in the Deoxy-Xylulose-Dependent Pathway of Isoprenoid Precursor Biosynthesis
J.Biol.Chem., 279, 2004
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2V8P
 | | IspE in complex with ADP and CDP | | Descriptor: | 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL KINASE, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Sgraja, T, Alphey, M.S, Hunter, W.N. | | Deposit date: | 2007-08-13 | | Release date: | 2007-08-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization of Aquifex Aeolicus 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase -Ligand Recognition in a Template for Antimicrobial Drug Discovery.
FEBS J., 275, 2008
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2V2Z
 | | IspE in complex with ADP and CDPME | | Descriptor: | 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL, 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Sgraja, T, Alphey, M.S, Hunter, W.N. | | Deposit date: | 2007-06-08 | | Release date: | 2007-06-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Characterization of Aquifex Aeolicus 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase -Ligand Recognition in a Template for Antimicrobial Drug Discovery.
FEBS J., 275, 2008
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2V34
 | | IspE in complex with cytidine and ligand | | Descriptor: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE, CHLORIDE ION, ... | | Authors: | Sgraja, T, Alphey, M.S, Hunter, W.N. | | Deposit date: | 2007-06-11 | | Release date: | 2007-06-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization of Aquifex Aeolicus 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase -Ligand Recognition in a Template for Antimicrobial Drug Discovery.
FEBS J., 275, 2008
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