Author results

3HC8
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INVESTIGATION OF AMINOPYRIDIOPYRAZINONES AS PDE5 INHIBITORS: EVALUATION OF MODIFICATIONS TO THE CENTRAL RING SYSTEM.
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase,cAMP-specific 3',5'-cyclic phosphodiesterase 4A, 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one, ZINC ION, ...
Authors:Hughes, R.O., Stallings, W.C., Cubbage, J.W., Williams, J.M.
Deposit date:2009-05-05
Release date:2009-07-07
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Investigation of aminopyridiopyrazinones as PDE5 inhibitors: Evaluation of modifications to the central ring system.
Bioorg.Med.Chem.Lett., 2009
4DD8
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ADAM-8 METALLOPROTEINASE DOMAIN WITH BOUND BATIMASTAT
Descriptor:Disintegrin and metalloproteinase domain-containing protein 8, 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, ...
Authors:Hall, T., Shieh, H.S., Day, J.E., Caspers, N., Chrencik, J.E., Williams, J.M., Pegg, L.E., Pauley, A.M., Moon, A.F., Krahn, J.M., Fischer, D.H., Kiefer, J.R., Tomasselli, A.G., Zack, M.D.
Deposit date:2012-01-18
Release date:2012-06-06
Last modified:2012-06-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of human ADAM-8 catalytic domain complexed with batimastat.
Acta Crystallogr.,Sect.F, 68, 2012
3PDC
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CRYSTAL STRUCTURE OF HYDROLASE DOMAIN OF HUMAN SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH A BENZOXAZOLE INHIBITOR
Descriptor:Epoxide hydrolase 2, N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
Authors:Kurumbail, R.G., Williams, J.M.
Deposit date:2010-10-22
Release date:2011-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of potent inhibitors of soluble epoxide hydrolase by combinatorial library design and structure-based virtual screening.
J.Med.Chem., 54, 2011
1OXW
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THE CRYSTAL STRUCTURE OF SEMET PATATIN
Descriptor:Patatin
Authors:Rydel, T.J., Williams, J.M., Krieger, E., Moshiri, F., Stallings, W.C., Brown, S.M., Pershing, J.C., Purcell, J.P., Alibhai, M.F.
Deposit date:2003-04-03
Release date:2003-05-27
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Crystal Structure, Mutagenesis, and Activity Studies Reveal that Patatin Is a Lipid Acyl Hydrolase with a Ser-Asp Catalytic Dyad
Biochemistry, 42, 2003
3B8Z
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HIGH RESOLUTION CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 (AGGRECANASE-2)
Descriptor:protein ADAMTS-5, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Williams, J.M., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2007-11-02
Release date:2007-12-11
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:High resolution crystal structure of the catalytic domain of ADAMTS-5 (aggrecanase-2).
J.Biol.Chem., 283, 2008
3HL7
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH SD-0006
Descriptor:Mitogen-activated protein kinase 14, 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Kurumbail, R.G., Stegeman, R.A., Williams, J.M.
Deposit date:2009-05-26
Release date:2009-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
3HLL
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH PH-797804
Descriptor:Mitogen-activated protein kinase 14, 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, ...
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-05-27
Release date:2009-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
3HY7
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH MARIMASTAT
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, ZINC ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HY9
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:Catalytic Domain of ADAMTS-5, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HYG
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3KRY
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CRYSTAL STRUCTURE OF MMP-13 IN COMPLEX WITH SC-78080
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Kiefer, J.R., Williams, J.M., Becker, D.P.
Deposit date:2009-11-19
Release date:2010-10-06
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Orally-active MMP-1 sparing alpha-tetrahydropyranyl and alpha-piperidinyl sulfone matrix metalloproteinase (MMP) inhibitors with efficacy in cancer, arthritis, and cardiovascular disease
J.Med.Chem., 53, 2010
3LJT
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide, 1,2-ETHANEDIOL, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N.
Deposit date:2010-01-26
Release date:2010-03-31
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure analysis reveals the flexibility of the ADAMTS-5 active site.
Protein Sci., 20, 2011
4RHZ
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CRYSTAL STRUCTURE OF CRY23AA1 AND CRY37AA1 BINARY PROTEIN COMPLEX
Descriptor:Cry23AA1, Cry37AA1, ZINC ION, ...
Authors:Rydel, T.J., Williams, J.M., Brown, G.R., Guzov, V.M., Sturman, E.J., Evdokimov, A.
Deposit date:2014-10-03
Release date:2015-10-28
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:The Associated Bacillus thuringiensis Binary Protein Complex of Cry23Aa1 and Cry37Aa1: Crystal Structure, Insecticidal Data, and Pore Formation Modeling.
To be Published
3HP2
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIDINONE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-06-03
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3HP5
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIMIDOPYRIDAZINONE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-06-03
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3KF7
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A TRIAZOLOPYRIMIDINE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Xing, L., Jerome, K.D.
Deposit date:2009-10-27
Release date:2009-12-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition.
Bioorg.Med.Chem.Lett., 20, 2010
3LJZ
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CRYSTAL STRUCTURE OF HUMAN MMP-13 COMPLEXED WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:Collagenase 3, CALCIUM ION, ZINC ION, ...
Authors:Shieh, H.-S., Kiefer, J.R.
Deposit date:2010-01-26
Release date:2011-02-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure analysis reveals the flexibility of the ADAMTS-5 active site.
Protein Sci., 20, 2011
3LXK
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STRUCTURAL AND THERMODYNAMIC CHARACTERIZATION OF THE TYK2 AND JAK3 KINASE DOMAINS IN COMPLEX WITH CP-690550 AND CMP-6
Descriptor:Tyrosine-protein kinase JAK3, 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
Authors:Chrencik, J.E., Patny, A., Leung, I.K., Korniski, B., Emmons, T.L., Benson, T.E.
Deposit date:2010-02-25
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
J.Mol.Biol., 400, 2010
3LXL
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STRUCTURAL AND THERMODYNAMIC CHARACTERIZATION OF THE TYK2 AND JAK3 KINASE DOMAINS IN COMPLEX WITH CP-690550 AND CMP-6
Descriptor:Tyrosine-protein kinase JAK3, 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE
Authors:Chrencik, J.E., Benson, T.E.
Deposit date:2010-02-25
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
J.Mol.Biol., 400, 2010
3LXN
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STRUCTURAL AND THERMODYNAMIC CHARACTERIZATION OF THE TYK2 AND JAK3 KINASE DOMAINS IN COMPLEX WITH CP-690550 AND CMP-6
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
Authors:Chrencik, J.E., Benson, T.E.
Deposit date:2010-02-25
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
J.Mol.Biol., 400, 2010
3LXP
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STRUCTURAL AND THERMODYNAMIC CHARACTERIZATION OF THE TYK2 AND JAK3 KINASE DOMAINS IN COMPLEX WITH CP-690550 AND CMP-6
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE
Authors:Chrencik, J.E., Benson, T.E.
Deposit date:2010-02-25
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
J.Mol.Biol., 400, 2010