3RWQ
 
 | | Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1) | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | | Authors: | Kazmirski, S, Kohls, D. | | Deposit date: | 2011-05-09 | | Release date: | 2011-11-16 | | Last modified: | 2011-12-28 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
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6QB3
 | | Apo Mcl1 in a complex with a scFv | | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | | Authors: | Kazmirski, S, Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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4W6E
 | | Human Tankyrase 1 with small molecule inhibitor | | Descriptor: | 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one, Tankyrase-1, ZINC ION | | Authors: | Kazmirski, S.L, Johannes, J, Boriack-Sjodin, P.A, Howard, T. | | Deposit date: | 2014-08-20 | | Release date: | 2015-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Acs Med.Chem.Lett., 6, 2015
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4W5S
 | | Tankyrase in complex with compound | | Descriptor: | 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one, GLYCEROL, Tankyrase-1, ... | | Authors: | Johannes, J, Kazmirski, S.L, Boriack-Sjodin, P.A, Howard, T. | | Deposit date: | 2014-08-18 | | Release date: | 2015-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Acs Med.Chem.Lett., 6, 2015
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3DV3
 | | MEK1 with PF-04622664 Bound | | Descriptor: | 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Kazmirski, S.L, Kothe, M, Ding, Y.-H. | | Deposit date: | 2008-07-18 | | Release date: | 2009-07-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
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4KPX
 | | Hin GlmU bound to WG766 | | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide, ... | | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | Deposit date: | 2013-05-14 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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4KQL
 | | Hin GlmU bound to WG578 | | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide, ... | | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | Deposit date: | 2013-05-15 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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4KNR
 | | Hin GlmU bound to WG188 | | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide, ... | | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | Deposit date: | 2013-05-10 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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4KPZ
 | | Hin GlmU bound to a small molecule fragment | | Descriptor: | 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione, Bifunctional protein GlmU, MAGNESIUM ION, ... | | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | Deposit date: | 2013-05-14 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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4KNX
 | | Hin GlmU Bound to WG176 | | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | | Deposit date: | 2013-05-10 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
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5ECE
 | | Tankyrase 1 with Phthalazinone 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | | Authors: | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | | Deposit date: | 2015-10-20 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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5EBT
 | | Tankyrase 1 with Phthalazinone 2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ... | | Authors: | Kazmirski, S.L, Johannes, J. | | Deposit date: | 2015-10-19 | | Release date: | 2016-03-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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5KU9
 | | Crystal structure of MCL1 with compound 1 | | Descriptor: | (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide, Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-07-13 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
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5MES
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone, Heavy Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
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5MEV
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
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3K3I
 | | p38alpha bound to novel DGF-out compound PF-00215955 | | Descriptor: | (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Kazmirski, S.L, DiNitto, J.P. | | Deposit date: | 2009-10-02 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The design, synthesis and potential utility of fluorescence probes that target DFG-out conformation of p38alpha for high throughput screening binding assay.
Chem.Biol.Drug Des., 74, 2009
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3K3J
 | | P38alpha bound to novel DFG-out compound PF-00416121 | | Descriptor: | 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Kazmirski, S.L, DiNitto, J.P. | | Deposit date: | 2009-10-02 | | Release date: | 2009-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.995 Å) | | Cite: | The Design, Synthesis and Potential Utility of Fluorescence Probes that Target DFG-out Conformation of p38alpha for High Throughput Screening Binding Assay.
Chem.Biol.Drug Des., 74, 2009
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3RWP
 | | Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1) | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | | Authors: | Greasley, S.E, Hickey, M, Ferre, R.-A, Krauss, M, Cronin, C. | | Deposit date: | 2011-05-09 | | Release date: | 2011-11-16 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
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3DY7
 | | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | | Descriptor: | (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | | Deposit date: | 2008-07-25 | | Release date: | 2009-06-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
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