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3D87
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BU of 3d87 by Molmil
Crystal structure of Interleukin-23
Descriptor: Interleukin-12 subunit p40, Interleukin-23 subunit p19, PHOSPHATE ION, ...
Authors:Beyer, B.M, Ingram, R, Ramanathan, L, Reichert, P, Le, H, Madison, V.
Deposit date:2008-05-22
Release date:2008-09-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody
J.Mol.Biol., 382, 2008
3D85
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BU of 3d85 by Molmil
Crystal structure of IL-23 in complex with neutralizing FAB
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, FAB of antibody 7G10, heavy chain, ...
Authors:Beyer, B.M, Ingram, R, Ramanathan, L, Reichert, P, Le, H, Madison, V.
Deposit date:2008-05-22
Release date:2008-09-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody
J.Mol.Biol., 382, 2008
2OC1
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BU of 2oc1 by Molmil
Structure of the HCV NS3/4A Protease Inhibitor CVS4819
Descriptor: (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, Hepatitis C virus, ZINC ION
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBO
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BU of 2obo by Molmil
Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776
Descriptor: BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBQ
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BU of 2obq by Molmil
Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization
Descriptor: Hepatitis C virus, ZINC ION
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC0
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BU of 2oc0 by Molmil
Structure of NS3 complexed with a ketoamide inhibitor SCh491762
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC7
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BU of 2oc7 by Molmil
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC8
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BU of 2oc8 by Molmil
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2DDF
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BU of 2ddf by Molmil
Crystal structure of TACE in complex with TAPI-2
Descriptor: ADAM 17, CALCIUM ION, CITRIC ACID, ...
Authors:Orth, P.
Deposit date:2006-01-28
Release date:2006-03-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Stabilization of the autoproteolysis of TNF-alpha converting enzyme (TACE) results in a novel crystal form suitable for structure-based drug design studies.
Protein Eng.Des.Sel., 19, 2006
3KMY
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BU of 3kmy by Molmil
Structure of BACE bound to SCH12472
Descriptor: 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine, Beta-secretase 1
Authors:Strickland, C, Wang, Y.
Deposit date:2009-11-11
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
3KMX
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BU of 3kmx by Molmil
Structure of BACE bound to SCH346572
Descriptor: 4-butoxy-3-chlorobenzyl imidothiocarbamate, Beta-secretase 1
Authors:Strickland, C, Wang, Y.
Deposit date:2009-11-11
Release date:2010-01-19
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
3KN0
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BU of 3kn0 by Molmil
Structure of BACE bound to SCH708236
Descriptor: 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Wang, Y.
Deposit date:2009-11-11
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
2FV9
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BU of 2fv9 by Molmil
Crystal structure of TACE in complex with JMV 390-1
Descriptor: ADAM 17, N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
Authors:Orth, P.
Deposit date:2006-01-30
Release date:2006-03-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Stabilization of the autoproteolysis of TNF-alpha converting enzyme (TACE) results in a novel crystal form suitable for structure-based drug design studies.
Protein Eng.Des.Sel., 19, 2006
2FV5
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BU of 2fv5 by Molmil
Crystal structure of TACE in complex with IK682
Descriptor: (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE, ADAM 17, ZINC ION
Authors:Orth, P, Niu, X.
Deposit date:2006-01-30
Release date:2006-07-04
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:IK682, a tight binding inhibitor of TACE.
Arch.Biochem.Biophys., 451, 2006
2O8M
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BU of 2o8m by Molmil
Crystal structure of the S139A mutant of Hepatitis C Virus NS3/4A protease
Descriptor: Protease, SODIUM ION, ZINC ION
Authors:Fischmann, T.O, Prongay, A.J, Madison, V.M, Yao, N.
Deposit date:2006-12-12
Release date:2007-10-09
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization
J.Med.Chem., 50, 2007

217705

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