3B8Z
| High Resolution Crystal Structure of the Catalytic Domain of ADAMTS-5 (Aggrecanase-2) | Descriptor: | CALCIUM ION, N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide, ZINC 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: | 2021-10-20 | 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
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3KRY
| Crystal structure of MMP-13 in complex with SC-78080 | Descriptor: | 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide, CALCIUM ION, Collagenase 3, ... | Authors: | Kiefer, J.R, Williams, J.M, Becker, D.P. | Deposit date: | 2009-11-19 | Release date: | 2010-10-06 | Last modified: | 2024-02-21 | 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
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3LJT
| Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound | Descriptor: | (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, A disintegrin and metalloproteinase with thrombospondin motifs 5, ... | Authors: | Shieh, H.-S, Williams, J.M, Caspers, N. | Deposit date: | 2010-01-26 | Release date: | 2010-03-31 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure analysis reveals the flexibility of the ADAMTS-5 active site. Protein Sci., 20, 2011
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4DD8
| ADAM-8 metalloproteinase domain with bound batimastat | Descriptor: | 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, CHLORIDE 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: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of human ADAM-8 catalytic domain complexed with batimastat. Acta Crystallogr.,Sect.F, 68, 2012
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4RHZ
| Crystal structure of Cry23Aa1 and Cry37Aa1 binary protein complex | Descriptor: | CALCIUM ION, Cry23AA1, Cry37AA1, ... | 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
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3PDC
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3HC8
| Investigation of Aminopyridiopyrazinones as PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System. | Descriptor: | 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one, MAGNESIUM ION, 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: | 2024-05-22 | 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., 19, 2009
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3HYG
| Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound | Descriptor: | (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide, A disintegrin and metalloproteinase with thrombospondin motifs 5, 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: | 2023-09-06 | 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
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3HY9
| Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound | Descriptor: | (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide, CALCIUM ION, Catalytic Domain of ADAMTS-5, ... | 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: | 2023-09-06 | 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
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3HY7
| Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with Marimastat | Descriptor: | (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, A disintegrin and metalloproteinase with thrombospondin motifs 5, 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: | 2023-09-06 | 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
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3HL7
| Crystal Structure of Human p38alpha complexed with SD-0006 | Descriptor: | 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol, Mitogen-activated protein kinase 14 | 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: | 2024-02-21 | 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
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3HLL
| Crystal Structure of Human p38alpha complexed with PH-797804 | Descriptor: | 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide, HYPOPHOSPHITE, ... | 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: | 2024-09-25 | 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
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1OXW
| 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
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1MTX
| DETERMINATION OF THE THREE-DIMENSIONAL STRUCTURE OF MARGATOXIN BY 1H, 13C, 15N TRIPLE-RESONANCE NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY | Descriptor: | MARGATOXIN | Authors: | Johnson, B.A, Stevens, S.P, Williamson, J.M. | Deposit date: | 1994-12-27 | Release date: | 1995-11-14 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Determination of the three-dimensional structure of margatoxin by 1H, 13C, 15N triple-resonance nuclear magnetic resonance spectroscopy. Biochemistry, 33, 1994
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3LJZ
| Crystal Structure of Human MMP-13 complexed with an Amino-2-indanol compound | Descriptor: | (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, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Shieh, H.-S, Kiefer, J.R. | Deposit date: | 2010-01-26 | Release date: | 2011-02-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure analysis reveals the flexibility of the ADAMTS-5 active site. Protein Sci., 20, 2011
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3LXN
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3LXP
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3LXK
| Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | Descriptor: | 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, Tyrosine-protein kinase JAK3 | 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: | 2023-09-06 | 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
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3LXL
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3KF7
| Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound | Descriptor: | 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide, Mitogen-activated protein kinase 14 | 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: | 2024-02-21 | 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
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3HP2
| Crystal Structure of Human p38alpha complexed with a pyridinone compound | Descriptor: | 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | 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: | 2024-02-21 | 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
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3HP5
| Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound | Descriptor: | 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, Mitogen-activated protein kinase 14 | 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: | 2024-02-21 | 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
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1PT1
| Unprocessed Pyruvoyl Dependent Aspartate Decarboxylase with Histidine 11 Mutated to Alanine | Descriptor: | Aspartate 1-decarboxylase, SULFATE ION | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-06-22 | Release date: | 2003-11-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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1PQH
| Serine 25 to Threonine mutation of aspartate decarboxylase | Descriptor: | Aspartate 1-decarboxylase, MALONIC ACID, SODIUM ION | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-06-18 | Release date: | 2003-11-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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1PQE
| S25A mutant of pyruvoyl dependent aspartate decarboxylase | Descriptor: | Aspartate 1-decarboxylase | Authors: | Schmitzberger, F, Kilkenny, M.L, Lobley, C.M.C, Webb, M.E, Vinkovic, M, Matak-Vinkovic, D, Witty, M, Chirgadze, D.Y, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2003-06-18 | Release date: | 2003-11-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase Embo J., 22, 2003
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