Author results

3MBL
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CRYSTAL STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK 1) IN COMPLEX WITH LIGAND AND MGADP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Dougan, D.R., Mol, C.D.
Deposit date:2010-03-25
Release date:2010-07-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based design and synthesis of pyrrole derivatives as MEK inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3PP1
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CRYSTAL STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK 1) IN COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Dougan, D.R.
Deposit date:2010-11-23
Release date:2011-02-23
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of TAK-733, a potent and selective MEK allosteric site inhibitor for the treatment of cancer.
Bioorg.Med.Chem.Lett., 21, 2011
3TDC
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CRYSTAL STRUCTURE OF HUMAN ACETYL-COA CARBOXYLASE 2
Descriptor:Acetyl-CoA carboxylase 2 variant, 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea
Authors:Dougan, D.R., Mol, C.D.
Deposit date:2011-08-10
Release date:2011-10-12
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
4HY4
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CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO T3170284
Descriptor:Baculoviral IAP repeat-containing protein 2, ZINC ION, (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
Authors:Dougan, D.R., Mol, C.D., Snell, G.P.
Deposit date:2012-11-12
Release date:2013-01-30
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (1.249 Å)
Cite:Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
J.Med.Chem., 56, 2013
4HY5
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CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO T3256336
Descriptor:Baculoviral IAP repeat-containing protein 2, ZINC ION, (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide
Authors:Dougan, D.R., Snell, G.P.
Deposit date:2012-11-13
Release date:2013-01-30
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (1.752 Å)
Cite:Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic.
J.Med.Chem., 56, 2013
4L6S
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PARP COMPLEXED WITH BENZO[1,4]OXAZIN-3-ONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
Authors:Dougan, D.R., Mol, C.D., Lawson, J.D.
Deposit date:2013-06-12
Release date:2013-08-07
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors
Bioorg.Med.Chem.Lett., 23, 2013
4LGE
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CRYSTAL STRUCTURE OF CLAP1 BIR3 BOUND TO T3261256
Descriptor:Baculoviral IAP repeat-containing protein 2, ZINC ION, (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
Authors:Dougan, D.R.
Deposit date:2013-06-27
Release date:2013-08-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
4LGU
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CRYSTAL STRUCTURE OF CLAP1 BIR3 BOUND TO T3226692
Descriptor:Baculoviral IAP repeat-containing protein 2, ZINC ION, (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
Authors:Dougan, D.R., Mol, C.D., Snell, G.P.
Deposit date:2013-06-28
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
4Z3V
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FRAGMENT-BASED DISCOVERY OF A SMALL MOLECULE REVERSIBLE INHIBITOR OF BRUTON'S TYROSINE KINASE
Descriptor:Tyrosine-protein kinase BTK, IMIDAZOLE, ISOPROPYL ALCOHOL, ...
Authors:Dougan, D.R.
Deposit date:2015-03-31
Release date:2015-07-01
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
4ZLY
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE BOUND TO A CINNOLINE FRAGMENT
Descriptor:Tyrosine-protein kinase BTK, IMIDAZOLE, ISOPROPYL ALCOHOL, ...
Authors:Dougan, D.R.
Deposit date:2015-05-01
Release date:2015-07-01
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
4ZLZ
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CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH A SUBSTITUTED CINNOLINE
Descriptor:Tyrosine-protein kinase BTK, IMIDAZOLE, ISOPROPYL ALCOHOL, ...
Authors:Dougan, D.R.
Deposit date:2015-05-01
Release date:2015-07-01
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 58, 2015
5JFR
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POTENT, REVERSIBLE METAP2 INHIBITORS VIA FRAGMENT BASED DRUG DISCOVERY
Descriptor:Methionine aminopeptidase 2, MANGANESE (II) ION, DIMETHYL SULFOXIDE, ...
Authors:Dougan, D.R., Lawson, J.D.
Deposit date:2016-04-19
Release date:2016-05-25
Last modified:2016-06-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 2.
Bioorg.Med.Chem.Lett., 26, 2016
5JHU
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POTENT, REVERSIBLE METAP2 INHIBITORS VIA FBDD
Descriptor:Methionine aminopeptidase 2, MANGANESE (II) ION, GLYCEROL, ...
Authors:Dougan, D.R.
Deposit date:2016-04-21
Release date:2016-05-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
5JI6
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POTENT, REVERSIBLE METAP2 INHIBITORS VIA FBDD
Descriptor:Methionine aminopeptidase 2, MANGANESE (II) ION, SULFATE ION, ...
Authors:Dougan, D.R., Lawson, J.D.
Deposit date:2016-04-21
Release date:2016-05-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
5UOR
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STRUCTURE-BASED DESIGN OF ASK1 INHIBITORS AS POTENTIAL FIRST-IN-CLASS AGENTS FOR HEART FAILURE
Descriptor:Mitogen-activated protein kinase kinase kinase 5, SULFATE ION, 6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
Authors:Dougan, D.R.
Deposit date:2017-02-01
Release date:2017-06-07
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
5UOX
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STRUCTURE-BASED DESIGN OF ASK1 INHIBITORS AS POTENTIAL FIRST-IN-CLASS AGENTS FOR HEART FAILURE
Descriptor:Mitogen-activated protein kinase kinase kinase 5, 2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one
Authors:Dougan, D.R.
Deposit date:2017-02-01
Release date:2017-06-07
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
5UP3
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STRUCTURE-BASED DESIGN OF ASK1 INHIBITORS AS POTENTIAL FIRST-IN-CLASS AGENTS FOR HEART FAILURE
Descriptor:Mitogen-activated protein kinase kinase kinase 5, 2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
Authors:Dougan, D.R.
Deposit date:2017-02-01
Release date:2017-06-07
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
5USQ
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ALK-5 KINASE INHIBITOR COMPLEX
Descriptor:TGF-beta receptor type-1, N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
Authors:Dougan, D.R., Lawson, J.D.
Deposit date:2017-02-13
Release date:2017-04-12
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Design, synthesis and optimization of 7-substituted-pyrazolo[4,3-b]pyridine ALK5 (activin receptor-like kinase 5) inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5V19
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STRUCTURE-BASED DRUG DESIGN OF NOVEL ASK1 INHIBITORS USING A FULLY INTEGRATED LEAD OPTIMIZATION STRATEGY
Descriptor:Mitogen-activated protein kinase kinase kinase 5, N-(1-ethyl-1H-pyrazol-4-yl)furan-3-carboxamide
Authors:Dougan, D.R., Lawson, J.D., Lane, W.
Deposit date:2017-03-01
Release date:2017-03-29
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.
Bioorg. Med. Chem. Lett., 27, 2017
5V24
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STRUCTURE-BASED DRUG DESIGN OF NOVEL ASK1 INHIBITORS USING A FULLY INTEGRATED LEAD OPTIMIZATION STRATEGY
Descriptor:Mitogen-activated protein kinase kinase kinase 5, 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide
Authors:Dougan, D.R., Lawson, J.D.
Deposit date:2017-03-02
Release date:2017-03-29
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.
Bioorg. Med. Chem. Lett., 27, 2017
5W49
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THE CRYSTAL STRUCTURE OF HUMAN S-ADENOSYLHOMOCYSTEINE HYDROLASE (AHCY) BOUND TO OXADIAZOLE INHIBITOR
Descriptor:Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 1,2-ETHANEDIOL, ...
Authors:Dougan, D.R., Lawson, J.D., Lane, W.
Deposit date:2017-06-09
Release date:2017-06-28
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
5W4B
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THE CRYSTAL STRUCTURE OF HUMAN S-ADENOSYLHOMOCYSTEINE HYDROLASE (AHCY) BOUND TO BENZOTHIAZOLE INHIBITOR
Descriptor:Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide, ...
Authors:Dougan, D.R., Lawson, J.D., Lane, W.
Deposit date:2017-06-09
Release date:2017-06-28
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
1EFD
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PERIPLASMIC FERRIC SIDEROPHORE BINDING PROTEIN FHUD COMPLEXED WITH GALLICHROME
Descriptor:FERRICHROME-BINDING PERIPLASMIC PROTEIN, GALLICHROME
Authors:Clarke, T.E., Ku, S.-Y., Dougan, D.R., Vogel, H.J., Tari, L.W.
Deposit date:2000-02-07
Release date:2000-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The structure of the ferric siderophore binding protein FhuD complexed with gallichrome.
Nat.Struct.Biol., 7, 2000
1NNF
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CRYSTAL STRUCTURE ANALYSIS OF HAEMOPHLIUS INFLUENZAE FERRIC-ION BINDING PROTEIN H9Q MUTANT FORM
Descriptor:Iron-utilization periplasmic protein, FE (III) ION, {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
Authors:Shouldice, S.R., Dougan, D.R., Skene, R.J., Tari, L.W., McRee, D.E., Yu, R.-H., Schryvers, A.B.
Deposit date:2003-01-13
Release date:2003-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:High Resolution Structure of an Alternate Form of the Ferric ion Binding Protein from Haemophilus influenzae
J.Biol.Chem., 278, 2003
1P31
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CRYSTAL STRUCTURE OF UDP-N-ACETYLMURAMIC ACID:L-ALANINE LIGASE (MURC) FROM HAEMOPHILUS INFLUENZAE
Descriptor:UDP-N-acetylmuramate--alanine ligase, MAGNESIUM ION, URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID
Authors:Mol, C.D., Brooun, A., Dougan, D.R., Hilgers, M.T., Tari, L.W., Wijnands, R.A., Knuth, M.W., McRee, D.E., Swanson, R.V.
Deposit date:2003-04-16
Release date:2003-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structures of Active Fully Assembled Substrate- and Product-Bound Complexes of UDP-N-Acetylmuramic Acid:L-Alanine Ligase (MurC) from Haemophilus influenzae.
J.Bacteriol., 185, 2003
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