Author results

1FVR
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TIE2 KINASE DOMAIN
Descriptor:TYROSINE-PROTEIN KINASE TIE-2
Authors:Shewchuk, L.M., Hassell, A.M., Ellis, B., Holmes, W.D., Davis, R., Horne, E.L., Kadwell, S.H., McKee, D.D., Moore, J.T.
Deposit date:2000-09-20
Release date:2001-09-20
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the Tie2 RTK domain: self-inhibition by the nucleotide binding loop, activation loop, and C-terminal tail.
Structure Fold.Des., 8, 2000
2BDL
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CATHEPSIN K COMPLEXED WITH A PYRROLIDINE KETOAMIDE-BASED INHIBITOR
Descriptor:Cathepsin K, (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE
Authors:Shewchuk, L.M.
Deposit date:2005-10-20
Release date:2006-03-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
2I40
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CDK2/CYCLIN A COMPLEXED WITH A THIOPHENE CARBOXAMIDE INHIBITOR
Descriptor:Cell division protein kinase 2, Cyclin-A2, 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE
Authors:Shewchuk, L.M.
Deposit date:2006-08-21
Release date:2006-10-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:5-(1H-Benzimidazol-1-yl)-3-alkoxy-2-thiophenecarbonitriles as potent, selective, inhibitors of IKK-epsilon kinase
Bioorg.Med.Chem.Lett., 16, 2006
2R4B
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ERBB4 KINASE DOMAIN COMPLEXED WITH A THIENOPYRIMIDINE INHIBITOR
Descriptor:Receptor tyrosine-protein kinase erbB-4, N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
Authors:Shewchuk, L.M., Uehling, D.E.
Deposit date:2007-08-31
Release date:2008-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:6-Ethynylthieno[3,2-d]- and 6-ethynylthieno[2,3-d]pyrimidin-4-anilines as tunable covalent modifiers of ErbB kinases.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3CLD
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LIGAND BINDING DOMAIN OF THE GLUCOCORTICOID RECEPTOR COMPLEXED WITH FLUTICAZONE FUROATE
Descriptor:Glucocorticoid receptor, Tif2 coactivator motif, (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl furan-2-carboxylate
Authors:Shewchuk, L.M., McLay, I., Stewart, E., Biggadike, K.B., Hassell, A.M., Bledsoe, R.K.
Deposit date:2008-03-18
Release date:2008-06-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:X-ray crystal structure of the novel enhanced-affinity glucocorticoid agonist fluticasone furoate in the glucocorticoid receptor-ligand binding domain.
J.Med.Chem., 51, 2008
4EBB
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STRUCTURE OF DPP2
Descriptor:Dipeptidyl peptidase 2, N-ACETYL-D-GLUCOSAMINE, ZINC ION
Authors:Shewchuk, L.M., Hassell, A.H., Sweitzer, S.M., Sweitzer, T.D., McDevitt, P.J., Kennedy-Wilson, K.M., Johanson, K.O.
Deposit date:2012-03-23
Release date:2012-09-19
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of Human DPP7 Reveal the Molecular Basis of Specific Inhibition and the Architectural Diversity of Proline-Specific Peptidases.
Plos One, 7, 2012
4JNC
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SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH A CARBOXAMIDE INHIBITOR
Descriptor:Bifunctional epoxide hydrolase 2, 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide
Authors:Shewchuk, L.M.
Deposit date:2013-03-15
Release date:2013-06-05
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of 1-(1,3,5-triazin-2-yl)piperidine-4-carboxamides as inhibitors of soluble epoxide hydrolase.
Bioorg.Med.Chem.Lett., 23, 2013
4OGW
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STRUCTURE OF A HUMAN CD38 MUTANT COMPLEXED WITH NMN
Descriptor:ADP-ribosyl cyclase 1, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
Authors:Shewchuk, L.M., Preugschat, F., Carter, L.H., Boros, E.E., Moyer, M.B., Stewart, E.L., Porter, D.J.T.
Deposit date:2014-01-16
Release date:2014-10-08
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:A pre-steady state and steady state kinetic analysis of the N-ribosyl hydrolase activity of hCD157.
Arch.Biochem.Biophys., 564C, 2014
4XJS
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HUMAN CD38 COMPLEXED WITH INHIBITOR 1 [6-FLUORO-2-METHYL-4-[(2,3,6-TRICHLOROBENZYL)AMINO]QUINOLINE-8-CARBOXAMIDE]
Descriptor:ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide, 5-O-phosphono-alpha-D-ribofuranose
Authors:Shewchuk, L.M., Deaton, D., Stewart, E.
Deposit date:2015-01-09
Release date:2015-08-26
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
J.Med.Chem., 58, 2015
4XJT
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HUMAN CD38 COMPLEXED WITH INHIBITOR 2 [4-[(2,6-DIMETHYLBENZYL)AMINO]-2-METHYLQUINOLINE-8-CARBOXAMIDE]
Descriptor:ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, 4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide, [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
Authors:Shewchuk, L.M., Deaton, D.N., Stewart, E.
Deposit date:2015-01-09
Release date:2015-08-26
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
J.Med.Chem., 58, 2015
5DCZ
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TANKYRASE 2 COMPLEXED WITH A SELECTIVE INHIBITOR
Descriptor:Tankyrase-2, ZINC ION, PHOSPHATE ION, ...
Authors:Shewchuk, L.M., Muelbaier, M.
Deposit date:2015-08-24
Release date:2016-09-07
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery of a new tool compound with superior selectivity to interrogate the biology of Tankyrase
J.Med.Chem, 2015
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
6N69
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RAT HPGDS COMPLEXED WITH A QUINOLINE
Descriptor:Hematopoietic prostaglandin D synthase, GLUTATHIONE, quinoline-3-carbonitrile
Authors:Shewchuk, L.M., Cleasby, A.
Deposit date:2018-11-26
Release date:2019-03-27
Last modified:2019-04-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Bioorg. Med. Chem., 27, 2019
1BIA
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THE E. COLI BIOTIN HOLOENZYME SYNTHETASE(SLASH)BIO REPRESSOR CRYSTAL STRUCTURE DELINEATES THE BIOTIN AND DNA-BINDING DOMAINS
Descriptor:BirA BIFUNCTIONAL PROTEIN
Authors:Wilson, K.P., Shewchuk, L.M., Matthews, B.W.
Deposit date:1992-07-06
Release date:1993-10-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Escherichia coli biotin holoenzyme synthetase/bio repressor crystal structure delineates the biotin- and DNA-binding domains.
Proc.Natl.Acad.Sci.USA, 89, 1992
1BIB
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THE E. COLI BIOTIN HOLOENZYME SYNTHETASE(SLASH)BIO REPRESSOR CRYSTAL STRUCTURE DELINEATES THE BIOTIN AND DNA-BINDING DOMAINS
Descriptor:BIR A, BIOTIN
Authors:Wilson, K.P., Shewchuk, L.M., Matthews, B.W.
Deposit date:1992-07-06
Release date:1993-10-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Escherichia coli biotin holoenzyme synthetase/bio repressor crystal structure delineates the biotin- and DNA-binding domains.
Proc.Natl.Acad.Sci.USA, 89, 1992
1PDU
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LIGAND-BINDING DOMAIN OF DROSOPHILA ORPHAN NUCLEAR RECEPTOR DHR38
Descriptor:nuclear hormone receptor HR38
Authors:Baker, K.D., Shewchuk, L.M., Korlova, T., Makishima, M., Hassell, A.M., Wisely, B., Caravella, J.A., Lambert, M.H., Wilson, T.M., Mangelsdorf, D.J.
Deposit date:2003-05-20
Release date:2003-06-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The Drosophila orphan nuclear receptor DHR38 mediates an atypical ecdysteroid signaling pathway.
Cell(Cambridge,Mass.), 113, 2003
1Q6K
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CATHEPSIN K COMPLEXED WITH T-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
Descriptor:Cathepsin K, SULFATE ION, TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
Authors:Catalano, J.G., Deaton, D.N., Furfine, E.S., Hassell, A.M., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M., Willard, D.H., Wright, L.L.
Deposit date:2003-08-13
Release date:2004-03-16
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Exploration of the P1 SAR of aldehyde cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
1SNK
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CATHEPSIN K COMPLEXED WITH CARBAMATE DERIVATIZED NORLEUCINE ALDEHYDE
Descriptor:Cathepsin K, SULFATE ION, N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE
Authors:Boros, E.E., Deaton, D.N., Hassell, A.M., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M., Thompson, J.B., Willard Jr., D.H., Wright, L.L.
Deposit date:2004-03-11
Release date:2004-06-22
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Exploration of the P(2)-P(3) SAR of aldehyde cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
1TU6
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CATHEPSIN K COMPLEXED WITH A KETOAMIDE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
Authors:Barrett, D.G., Catalano, J.G., Deaton, D.N., Hassell, A.M., Long, S.T., Miller, A.B., Miller, L.R., Shewchuk, L.M., Wells-Knecht, K.J., Wright, L.L.
Deposit date:2004-06-24
Release date:2004-09-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Potent and selective P2-P3 ketoamide inhibitors of cathepsin K with improved pharmacokinetic properties via favorable P1', P1, and/or P3 substitutions
BIOORG.MED.CHEM.LETT., 14, 2004
1YK7
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CATHEPSIN K COMPLEXED WITH A CYANOPYRROLIDINE INHIBITOR
Descriptor:Cathepsin K, N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE
Authors:Barrett, D.G., Deaton, D.N., Hassell, A.M., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M., Tavares, F.X., Willard, D.H., Wright, L.L.
Deposit date:2005-01-17
Release date:2005-03-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Novel and potent cyclic cyanamide-based cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 15, 2005
1YK8
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CATHEPSIN K COMPLEXED WITH A CYANAMIDE-BASED INHIBITOR
Descriptor:Cathepsin K, TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
Authors:Barrett, D.G., Deaton, D.N., Hassell, A.M., McFadyen, R.B., Miller, A.B., Miller, L.R., Payne, J.A., Shewchuk, L.M., Willard, D.H., Wright, L.L.
Deposit date:2005-01-17
Release date:2005-07-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Acyclic cyanamide-based inhibitors of cathepsin K.
Bioorg.Med.Chem.Lett., 15, 2005
1YT7
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CATHEPSIN K COMPLEXED WITH A CONSTRAINED KETOAMIDE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE
Authors:Barrett, D.G., Boncek, V.M., Catalano, J.G., Deaton, D.N., Hassell, A.M., Jurgensen, C.H., Long, S.T., McFadyen, R.B., Miller, A.B., Miller, L.R., Payne, J.A., Ray, J.A., Samano, V., Shewchuk, L.M., Tavares, F.X., Wells-Knecht, K.J., Willard, D.H., Wright, L.L., Zhou, H.Q.
Deposit date:2005-02-10
Release date:2005-07-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:P(2)-P(3) conformationally constrained ketoamide-based inhibitors of cathepsin K.
Bioorg.Med.Chem.Lett., 15, 2005
2AUX
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CATHEPSIN K COMPLEXED WITH A SEMICARBAZONE INHIBITOR
Descriptor:Cathepsin K, (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
Authors:Adkison, K.K., Barrett, D.G., Deaton, D.N., Gampe, R.T., Hassell, A.M., Long, S.T., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M.
Deposit date:2005-08-29
Release date:2006-08-08
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
2AUZ
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CATHEPSIN K COMPLEXED WITH A SEMICARBAZONE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE
Authors:Adkison, K.K., Barrett, D.G., Deaton, D.N., Gampe, R.T., Hassell, A.M., Long, S.T., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M.
Deposit date:2005-08-29
Release date:2006-08-08
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
4YFF
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TNNI3K COMPLEXED WITH INHIBITOR 2
Descriptor:Serine/threonine-protein kinase TNNI3K, 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
Authors:Shewchuk, L.M., Wang, L., Lawhorn, B.G.
Deposit date:2015-02-25
Release date:2015-09-23
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (3.07 Å)
Cite:Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K).
J.Med.Chem., 58, 2015
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