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2WIH
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BU of 2wih by Molmil
STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125
Descriptor: CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ...
Authors:Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M.
Deposit date:2009-05-13
Release date:2009-07-28
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
2X7E
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BU of 2x7e by Molmil
Crystal structure of human kinesin Eg5 in complex with (R)-fluorastrol
Descriptor: (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE, ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, ...
Authors:Kaan, H.Y.K, Ulaganathan, V, Rath, O, Laggner, C, Prokopcova, H, Dallinger, D, Kappe, C.O, Kozielski, F.
Deposit date:2010-02-26
Release date:2010-07-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol.
J.Med.Chem., 53, 2010
2X7D
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BU of 2x7d by Molmil
Crystal structure of human kinesin Eg5 in complex with (S)-dimethylenastron
Descriptor: (4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6,7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE, ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, ...
Authors:Kaan, H.Y.K, Ulaganathan, V, Rath, O, Laggner, C, Prokopcova, H, Dallinger, D, Kappe, C.O, Kozielski, F.
Deposit date:2010-02-26
Release date:2010-07-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol.
J.Med.Chem., 53, 2010
2X7C
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BU of 2x7c by Molmil
Crystal structure of human kinesin Eg5 in complex with (S)-enastron
Descriptor: (S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE, ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, ...
Authors:Kaan, H.Y.K, Ulaganathan, V, Rath, O, Laggner, C, Prokopcova, H, Dallinger, D, Kappe, C.O, Kozielski, F.
Deposit date:2010-02-26
Release date:2010-07-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol.
J.Med.Chem., 53, 2010
2XWJ
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BU of 2xwj by Molmil
Crystal Structure of Complement C3b in Complex with Factor B
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 ALPHA CHAIN, COMPLEMENT C3 BETA CHAIN, ...
Authors:Forneris, F, Ricklin, D, Wu, J, Tzekou, A, Wallace, R.S, Lambris, J.D, Gros, P.
Deposit date:2010-11-04
Release date:2011-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (4 Å)
Cite:Structures of C3B in Complex with Factors B and D Give Insight Into Complement Convertase Formation.
Science, 330, 2010
2XWB
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BU of 2xwb by Molmil
Crystal Structure of Complement C3b in complex with Factors B and D
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3B ALPHA' CHAIN, ...
Authors:Forneris, F, Ricklin, D, Wu, J, Tzekou, A, Wallace, R.S, Lambris, J.D, Gros, P.
Deposit date:2010-11-01
Release date:2011-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.49 Å)
Cite:Structures of C3B in Complex with Factors B and D Give Insight Into Complement Convertase Formation.
Science, 330, 2010
2WIP
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BU of 2wip by Molmil
STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH 8-ANILINO-1-METHYL-4,5-DIHYDRO- 1H-PYRAZOLO[4,3-H] QUINAZOLINE-3-CARBOXYLIC ACID
Descriptor: 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, ...
Authors:Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M.
Deposit date:2009-05-14
Release date:2009-07-28
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
2XW9
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BU of 2xw9 by Molmil
Crystal Structure of Complement Factor D mutant S183A
Descriptor: COMPLEMENT FACTOR D, GLYCEROL
Authors:Forneris, F, Ricklin, D, Wu, J, Tzekou, A, Wallace, R.S, Lambris, J.D, Gros, P.
Deposit date:2010-11-01
Release date:2011-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structures of C3B in Complex with Factors B and D Give Insight Into Complement Convertase Formation.
Science, 330, 2010
2XQH
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BU of 2xqh by Molmil
Crystal structure of an immunoglobulin-binding fragment of the trimeric autotransporter adhesin EibD
Descriptor: CHLORIDE ION, IMMUNOGLOBULIN-BINDING PROTEIN EIBD
Authors:Leo, J.C, Lyskowski, A, Hartmann, M, Schwarz, H, Linke, D, Lupas, A.N, Goldman, A.
Deposit date:2010-09-02
Release date:2011-07-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:The Structure of E. Coli Igg-Binding Protein D Suggests a General Model for Bending and Binding in Trimeric Autotransporter Adhesins.
Structure, 19, 2011
2XWA
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BU of 2xwa by Molmil
Crystal Structure of Complement Factor D Mutant R202A
Descriptor: COMPLEMENT FACTOR D, GLYCEROL
Authors:Forneris, F, Ricklin, D, Wu, J, Tzekou, A, Wallace, R.S, Lambris, J.D, Gros, P.
Deposit date:2010-11-01
Release date:2011-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of C3B in Complex with Factors B and D Give Insight Into Complement Convertase Formation.
Science, 330, 2010
5N19
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BU of 5n19 by Molmil
Structure of SARS coronavirus main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
Descriptor: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, DIMETHYL SULFOXIDE, SARS coronavirus main protease
Authors:Zhang, L, Ma, Q, Hilgenfeld, R.
Deposit date:2017-02-05
Release date:2018-02-28
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
To Be Published
5NH0
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BU of 5nh0 by Molmil
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide tert-Butyl ((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)b- utan-2-yl)carbamate (tert-butyl -GlnLactam-CO-CO-NH-benzyl)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2017-03-21
Release date:2018-05-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
To Be Published
5NFS
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BU of 5nfs by Molmil
Structure of coxsackievirus B3 3C protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-GlnLactam-CO-CO-NH-benzyl)
Descriptor: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, Genome polyprotein
Authors:Ma, Q, Zhang, L, Hilgenfeld, R.
Deposit date:2017-03-15
Release date:2018-05-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
To Be Published
5N5O
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BU of 5n5o by Molmil
Structure of SARS coronavirus main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-cyclopropylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (Cinnamoyl-cyclopropylalanine-GlnLactam-CO-CO-NH-benzyl)
Descriptor: (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide, Replicase polyprotein 1ab
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2017-02-14
Release date:2018-03-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
To Be Published
4W7O
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BU of 4w7o by Molmil
CRYSTAL STRUCTURE OF A DECOLORIZING PEROXIDASE (DYP) FROM AURICULARIA AURICULA-JUDAE. G169L, Y147S AND W377S TRIPLE MUTANT
Descriptor: Dye-decolorizing peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Medrano, F.J, Romero, A.
Deposit date:2014-08-22
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study.
Biochem.J., 466, 2015
4W7N
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BU of 4w7n by Molmil
CRYSTAL STRUCTURE OF A DECOLORIZING PEROXIDASE (DYP) FROM AURICULARIA AURICULA-JUDAE. Y147S AND W377S DOUBLE MUTANT
Descriptor: Dye-decolorizing peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Medrano, F.J, Romero, A.
Deposit date:2014-08-22
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.401 Å)
Cite:Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study.
Biochem.J., 466, 2015
4W7L
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BU of 4w7l by Molmil
CRYSTAL STRUCTURE OF A DECOLORIZING PEROXIDASE (DYP) FROM AURICULARIA AURICULA-JUDAE. D168N MUTANT
Descriptor: Dye-decolorizing peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Medrano, F.J, Romero, A.
Deposit date:2014-08-22
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study.
Biochem.J., 466, 2015
4W7J
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BU of 4w7j by Molmil
CRYSTAL STRUCTURE OF A DECOLORIZING PEROXIDASE (DYP) FROM AURICULARIA AURICULA-JUDAE
Descriptor: Dye-decolorizing peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Medrano, F.J, Romero, A.
Deposit date:2014-08-22
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study.
Biochem.J., 466, 2015
4W7M
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BU of 4w7m by Molmil
CRYSTAL STRUCTURE OF A DECOLORIZING PEROXIDASE (DYP) FROM AURICULARIA AURICULA-JUDAE. W377S MUTANT
Descriptor: Dye-decolorizing peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Medrano, F.J, Romero, A.
Deposit date:2014-08-22
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study.
Biochem.J., 466, 2015
4W7K
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BU of 4w7k by Molmil
CRYSTAL STRUCTURE OF A DECOLORIZING PEROXIDASE (DYP) FROM AURICULARIA AURICULA-JUDAE. Y147S MUTANT
Descriptor: Dye-decolorizing peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Medrano, F.J, Romero, A.
Deposit date:2014-08-22
Release date:2015-03-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study.
Biochem.J., 466, 2015
5IKG
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BU of 5ikg by Molmil
Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase
Descriptor: Dye-decolorizing peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Romero, A, Davo-Siguero, I, Martinez, A.T.
Deposit date:2016-03-03
Release date:2016-07-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase
Catalysis Science And Technology, 6, 2016
6P2B
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BU of 6p2b by Molmil
Tethered PXR-LBD/SRC-1p bound to Garcinoic Acid
Descriptor: (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid, DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2
Authors:Walton, W.G, Pellock, S.J, Redinbo, M.R.
Deposit date:2019-05-21
Release date:2020-04-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Garcinoic Acid Is a Natural and Selective Agonist of Pregnane X Receptor.
J.Med.Chem., 63, 2020
5IKD
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BU of 5ikd by Molmil
Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase
Descriptor: Dye-decolorizing peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Romero, A, Davo-Siguero, I, Martinez, A.T.
Deposit date:2016-03-03
Release date:2016-07-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.109 Å)
Cite:Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase
Catalysis Science And Technology, 2016
5M1T
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BU of 5m1t by Molmil
PaMucR Phosphodiesterase, c-di-GMP complex
Descriptor: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), MAGNESIUM ION, MucR Phosphodiesterase
Authors:Hutchin, A, Tews, I, Walsh, M.A.
Deposit date:2016-10-10
Release date:2017-03-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
5BYM
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BU of 5bym by Molmil
Crystal structure of the RNA-binding domain of yeast Puf5p bound to SMX2 RNA
Descriptor: RNA (5'-R(*UP*GP*UP*AP*CP*UP*AP*UP*A)-3'), Suppressor protein MPT5
Authors:Qiu, C, Hall, T.M.T.
Deposit date:2015-06-10
Release date:2015-09-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.708 Å)
Cite:RNA regulatory networks diversified through curvature of the PUF protein scaffold.
Nat Commun, 6, 2015

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