Author results

4EOX
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X-RAY STRUCTURE OF POLYPEPTIDE DEFORMYLASE BOUND TO A ACYLPROLINAMIDE INHIBITOR
Descriptor:Peptide deformylase, NICKEL (II) ION, N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide
Authors:Ward, P., Campobasso, N.
Deposit date:2012-04-16
Release date:2012-05-30
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.783 Å)
Cite:Acylprolinamides: a new class of peptide deformylase inhibitors with in vivo antibacterial activity.
Bioorg.Med.Chem.Lett., 22, 2012
3QCQ
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) KINASE DOMAIN WITH 6-(3-AMINO-1H-INDAZOL-6-YL)-N4-ETHYL-2,4-PYRIMIDINEDIAMINE
Descriptor:3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
Authors:Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QCS
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) KINASE DOMAIN WITH 6-[2-AMINO-6-(4-MORPHOLINYL)-4-PYRIMIDINYL]-1H-INDAZOL-3-AMINE
Descriptor:3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
Authors:Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.487 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QCX
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) KINASE DOMAIN WITH 6-{2-AMINO-6-[(3R)-3-METHYL-4-MORPHOLINYL]-4-PYRIMIDINYL}-1H-INDAZOL-3-AMINE
Descriptor:3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
Authors:Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QCY
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) KINASE DOMAIN WITH 4-[2-AMINO-6-(3-AMINO-1H-INDAZOL-6-YL)-4-PYRIMIDINYL]-N-PHENYL-2-MORPHOLINECARBOXAMIDE
Descriptor:3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
Authors:Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QD0
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) KINASE DOMAIN WITH (2R,5S)-1-[2-AMINO-6-(3-AMINO-1H-INDAZOL-6-YL)-4-PYRIMIDINYL]-6-METHYL-N-PHENYL-3-PIPERIDINECARBOXAMIDE
Descriptor:3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
Authors:Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QD3
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) KINASE DOMAIN WITH 1,1-DIMETHYLETHYL {(3R,6S)-1-[2-AMINO-6-(3-AMINO-1H-INDAZOL-6-YL)-4-PYRIMIDINYL]-6-METHYL-3-PIPERIDINYL}CARBAMATE
Descriptor:3-phosphoinositide-dependent protein kinase 1, tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate, SULFATE ION, ...
Authors:Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QD4
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) KINASE DOMAIN WITH 1,1-DIMETHYLETHYL{(3R,5R)-1-[2-AMINO-6-(3-AMINO-1H-INDAZOL-6-YL)-4-PYRIMIDINYL]-5-METHYL-3-PIPERIDINYL}CARBAMATE
Descriptor:3-phosphoinositide-dependent protein kinase 1, tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate, SULFATE ION
Authors:Medina, J.R., Becker, C.J., Blackledge, C.W., Duquenne, C., Feng, Y., Grant, S.W., Heerding, D., Li, W.H., Miller, W.H., Romeril, S.P., Scherzer, D., Shu, A., Bobko, M.A., Chadderton, A.R., Dumble, M., Gradiner, C.M., Gilbert, S., Liu, Q., Rabindran, S.K., Sudakin, V., Xiang, H., Brady, P.G., Campobasso, N., Ward, P., Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3PYY
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DISCOVERY AND CHARACTERIZATION OF A CELL-PERMEABLE, SMALL-MOLECULE C-ABL KINASE ACTIVATOR THAT BINDS TO THE MYRISTOYL BINDING SITE
Descriptor:V-abl Abelson murine leukemia viral oncogene homolog 1 isoform b variant, SULFATE ION, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, ...
Authors:Yang, J., Campobasso, N., Biju, M.P., Fisher, K., Pan, X.Q., Cottom, J., Galbraith, S., Ho, T., Zhang, H., Hong, X., Ward, P., Hofmann, G., Siegfried, B.
Deposit date:2010-12-13
Release date:2011-03-09
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Characterization of a Cell-Permeable, Small-Molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site.
Chem.Biol., 18, 2011
2V84
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CRYSTAL STRUCTURE OF THE TP0655 (TPPOTD) LIPOPROTEIN OF TREPONEMA PALLIDUM
Descriptor:SPERMIDINE/PUTRESCINE ABC TRANSPORTER, PERIPLASMIC BINDING PROTEIN, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Machius, M., Brautigam, C.A., Tomchick, D.R., Ward, P., Otwinowski, Z., Blevine, J.S., Deka, R.K., Norgard, M.V.
Deposit date:2007-08-02
Release date:2007-09-25
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structural and Biochemical Basis for Polyamine Binding to the Tp0655 Lipoprotein of Treponema Pallidum: Putative Role for Tp0655 (Tppotd) as a Polyamine Receptor.
J.Mol.Biol., 373, 2007
3NUN
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) WITH LEAD COMPOUND
Descriptor:PkB-like, GLYCEROL, SULFATE ION, ...
Authors:Campobasso, N., Ward, P.
Deposit date:2010-07-07
Release date:2011-06-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery
TO BE PUBLISHED
3NUS
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) WITH FRAGMENT8
Descriptor:phosphoinositide-dependent kinase-1, GLYCEROL, 1H-indazol-3-amine, ...
Authors:Campobasso, N., Ward, P.
Deposit date:2010-07-07
Release date:2011-05-25
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.
ACS Med Chem Lett, 1, 2010
3NUU
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) WITH FRAGMENT11
Descriptor:PkB-like, GLYCEROL, SULFATE ION, ...
Authors:Campobasso, N., Ward, P.
Deposit date:2010-07-07
Release date:2011-05-25
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.9803 Å)
Cite:Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.
ACS Med Chem Lett, 1, 2010
3NUY
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PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) WITH FRAGMENT17
Descriptor:PkB-like, GLYCEROL, SULFATE ION, ...
Authors:Campobasso, N., Ward, P.
Deposit date:2010-07-07
Release date:2011-05-25
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.
ACS Med Chem Lett, 1, 2010
3STR
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STREP PEPTIDE DEFORMYLASE WITH A TIME DEPENDENT THIAZOLIDINE HYDROXAMIC ACID
Descriptor:Peptide deformylase 3, NICKEL (II) ION, SULFATE ION, ...
Authors:Campobasso, N., Ward, P.
Deposit date:2011-07-11
Release date:2011-07-27
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Understanding the origins of time-dependent inhibition by polypeptide deformylase inhibitors.
Biochemistry, 50, 2011
3SVJ
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STREP PEPTIDE DEFORMYLASE WITH A TIME DEPENDENT THIAZOLIDINE AMIDE
Descriptor:Peptide deformylase 3, SULFATE ION, (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide, ...
Authors:Campobasso, N., Ward, P.
Deposit date:2011-07-12
Release date:2011-07-27
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Understanding the origins of time-dependent inhibition by polypeptide deformylase inhibitors.
Biochemistry, 50, 2011
4CXI
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BTB DOMAIN OF KEAP1
Descriptor:KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
Authors:Cleasby, A., Yon, J., Day, P.J., Richardson, C., Tickle, I.J., Williams, P.A., Callahan, J.F., Carr, R., Concha, N., Kerns, J.K., Qi, H., Sweitzer, T., Ward, P., Davies, T.G.
Deposit date:2014-04-07
Release date:2014-06-18
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
4CXJ
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BTB DOMAIN OF KEAP1 C151W MUTANT
Descriptor:KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
Authors:Cleasby, A., Yon, J., Day, P.J., Richardson, C., Tickle, I.J., Williams, P.A., Callahan, J.F., Carr, R., Concha, N., Kerns, J.K., Qi, H., Sweitzer, T., Ward, P., Davies, T.G.
Deposit date:2014-04-07
Release date:2014-06-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
4CXT
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BTB DOMAIN OF KEAP1 IN COMPLEX WITH CDDO
Descriptor:KELCH-LIKE ECH-ASSOCIATED PROTEIN 1, (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
Authors:Cleasby, A., Yon, J., Day, P.J., Richardson, C., Tickle, I.J., Williams, P.A., Callahan, J.F., Carr, R., Concha, N., Kerns, J.K., Qi, H., Sweitzer, T., Ward, P., Davies, T.G.
Deposit date:2014-04-08
Release date:2014-06-18
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
4NEU
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X-RAY STRUCTURE OF RECEPTOR INTERACTING PROTEIN 1 (RIP1)KINASE DOMAIN WITH A 1-AMINOISOQUINOLINE INHIBITOR
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, MAGNESIUM ION, 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
Authors:Nolte, R.T., Ward, P., kahler, K.M., Campobasso, N.
Deposit date:2013-10-30
Release date:2013-11-20
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Discovery of Small Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis.
ACS Med Chem Lett, 4, 2013
5HX6
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CRYSTAL STRUCTURE OF RIP1 KINASE WITH A BENZO[B][1,4]OXAZEPIN-4-ONE
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
Authors:Campobasso, N., Ward, P.
Deposit date:2016-01-29
Release date:2016-03-02
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors.
J.Med.Chem., 59, 2016
5TX5
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RIP1 KINASE ( FLAG 1-294, C34A, C127A, C233A, C240A) WITH GSK772
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide
Authors:Campobasso, N., Ward, P., Thrope, J.
Deposit date:2016-11-15
Release date:2017-07-05
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.
J. Med. Chem., 60, 2017
6N4E
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HPGDS COMPLEXED WITH A QUINOLINE-3-CARBOXAMIDE
Descriptor:Hematopoietic prostaglandin D synthase, GLUTATHIONE, 7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
Authors:Shewchuk, L.M., Ward, P.
Deposit date:2018-11-19
Release date:2019-03-27
Last modified:2019-04-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Bioorg. Med. Chem., 27, 2019
6OW2
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X-RAY STRUCTURE OF POLYPEPTIDE DEFORMYLASE
Descriptor:Peptide deformylase, NICKEL (II) ION, (2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
Authors:Campobasso, N., Spletstoser, J., Ward, P.
Deposit date:2019-05-09
Release date:2019-06-26
Last modified:2019-08-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of piperazic acid peptide deformylase inhibitors with in vivo activity for respiratory tract and skin infections.
Bioorg.Med.Chem.Lett., 29, 2019
6OW7
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X-RAY STRUCTURE OF POLYPEPTIDE DEFORMYLASE WITH A PIPERAZIC ACID
Descriptor:Peptide deformylase, NICKEL (II) ION, SULFATE ION, ...
Authors:Campobasso, N., Spletstoser, J., Ward, P.
Deposit date:2019-05-09
Release date:2019-06-26
Last modified:2019-08-21
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Discovery of piperazic acid peptide deformylase inhibitors with in vivo activity for respiratory tract and skin infections.
Bioorg.Med.Chem.Lett., 29, 2019
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