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1HOV
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BU of 1hov by Molmil
SOLUTION STRUCTURE OF A CATALYTIC DOMAIN OF MMP-2 COMPLEXED WITH SC-74020
Descriptor: CALCIUM ION, MATRIX METALLOPROTEINASE-2, N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE, ...
Authors:Feng, Y, Likos, J.J, Zhu, L, Woodward, H, Munie, G, McDonald, J.J, Stevens, A.M, Howard, C.P, De Crescenzo, G.A, Welsch, D, Shieh, H.-S, Stallings, W.C.
Deposit date:2000-12-11
Release date:2001-12-12
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:Solution structure and backbone dynamics of the catalytic domain of matrix metalloproteinase-2 complexed with a hydroxamic acid inhibitor
Biochim.Biophys.Acta, 1598, 2002
3ROC
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BU of 3roc by Molmil
Crystal structure of human p38 alpha complexed with a pyrimidinone compound
Descriptor: 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide, 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14
Authors:Shieh, H.-S, Xing, L.
Deposit date:2011-04-25
Release date:2011-06-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Substituted N-aryl-6-pyrimidinones: A new class of potent, selective, and orally active p38 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3LJT
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BU of 3ljt by Molmil
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
1CMV
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BU of 1cmv by Molmil
HUMAN CYTOMEGALOVIRUS PROTEASE
Descriptor: HUMAN CYTOMEGALOVIRUS PROTEASE
Authors:Shieh, H.-S, Kurumbail, R.G, Stevens, A.M, Stegeman, R.A, Sturman, E.J, Pak, J.Y, Wittwer, A.J, Palmier, M.O, Wiegand, R.C, Holwerda, B.C, Stallings, W.C.
Deposit date:1996-08-26
Release date:1997-09-04
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Three-dimensional structure of human cytomegalovirus protease.
Nature, 383, 1996
3B8Z
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BU of 3b8z by Molmil
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
3HYG
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BU of 3hyg by Molmil
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
3HL7
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BU of 3hl7 by Molmil
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
3HLL
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BU of 3hll by Molmil
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: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
3HP2
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BU of 3hp2 by Molmil
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
3HY9
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BU of 3hy9 by Molmil
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
3HP5
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BU of 3hp5 by Molmil
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
3HY7
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BU of 3hy7 by Molmil
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
3KF7
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BU of 3kf7 by Molmil
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
3KEC
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BU of 3kec by Molmil
Crystal Structure of Human MMP-13 complexed with a phenyl-2H-tetrazole compound
Descriptor: 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid, ACETOHYDROXAMIC ACID, CALCIUM ION, ...
Authors:Shieh, H.-S, Pavlovsky, A.G, Collins, B, Schnute, M.E.
Deposit date:2009-10-25
Release date:2010-11-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20, 2010
3KEK
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BU of 3kek by Molmil
Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound
Descriptor: CALCIUM ION, Collagenase 3, ZINC ION, ...
Authors:Shieh, H.-S, Collins, B, Schnute, M.E.
Deposit date:2009-10-26
Release date:2010-11-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20, 2009
3KEJ
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BU of 3kej by Molmil
Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound
Descriptor: 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid, CALCIUM ION, Collagenase 3, ...
Authors:Shieh, H.-S, Collins, B, Schnute, M.E.
Deposit date:2009-10-26
Release date:2010-11-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20, 2010
3LJZ
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BU of 3ljz by Molmil
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
1EPS
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BU of 1eps by Molmil
STRUCTURE AND TOPOLOGICAL SYMMETRY OF THE GLYPHOSPHATE 5-ENOL-PYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE: A DISTINCTIVE PROTEIN FOLD
Descriptor: 5-ENOL-PYRUVYL-3-PHOSPHATE SYNTHASE
Authors:Stallings, W.C, Abdel-Meguid, S.S, Lim, L.W, Shieh, H.-S, Dayringer, H.E, Leimgruber, N.K, Stegeman, R.A, Anderson, K.S, Sikorski, J.A, Padgette, S.R, Kishore, G.M.
Deposit date:1991-04-05
Release date:1993-07-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure and topological symmetry of the glyphosate target 5-enolpyruvylshikimate-3-phosphate synthase: a distinctive protein fold.
Proc.Natl.Acad.Sci.USA, 88, 1991

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