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7ZJP
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BU of 7zjp by Molmil
Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106
Descriptor: 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid, SULFATE ION, Transcriptional enhancer factor TEF-1
Authors:Freire, F, Heinrich, T, Petersson, C, Schneider, R, Garg, S, Schwarz, D, Gunera, J, Seshire, A, Koetzner, L, Schlesiger, S, Musil, D, Schilke, H, Doerfel, B, Diehl, P, Boepple, P, Lemos, A.R, Sousa, P.M.F, Freire, F, Bandeiras, T.M, Carswell, E, Pearson, N, Sirohi, S, Hooker, M, Trivier, E, Broome, R, Balsiger, A, Crowden, A, Dillon, C, Wienke, D.
Deposit date:2022-04-11
Release date:2022-07-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106 .
J.Med.Chem., 65, 2022
3ZFN
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BU of 3zfn by Molmil
Crystal structure of product-like, processed N-terminal protease Npro
Descriptor: CHLORIDE ION, MONOTHIOGLYCEROL, N-TERMINAL PROTEASE NPRO
Authors:Zogg, T, Sponring, M, Schindler, S, Koll, M, Schneider, R, Brandstetter, H, Auer, B.
Deposit date:2012-12-12
Release date:2013-05-15
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
2UVS
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BU of 2uvs by Molmil
High Resolution Solid-state NMR structure of Kaliotoxin
Descriptor: POTASSIUM CHANNEL TOXIN ALPHA-KTX 3.1
Authors:Korukottu, J, Lange, A, Vijayan, V, Schneider, R, Pongs, O, Becker, S, Baldus, M, Zweckstetter, M.
Deposit date:2007-03-14
Release date:2008-05-27
Last modified:2020-01-15
Method:SOLID-STATE NMR
Cite:Conformational Plasticity in Ion Channel Recognition of a Peptide Toxin
To be Published
3ZFQ
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BU of 3zfq by Molmil
Crystal structure of product-like, processed N-terminal protease Npro with mercury
Descriptor: MERCURY (II) ION, MONOTHIOGLYCEROL, N-TERMINAL PROTEASE NPRO
Authors:Zogg, T, Sponring, M, Schindler, S, Koll, M, Schneider, R, Brandstetter, H, Auer, B.
Deposit date:2012-12-12
Release date:2013-05-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
3ZFT
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BU of 3zft by Molmil
Crystal structure of product-like, processed N-terminal protease Npro at pH 3
Descriptor: CHLORIDE ION, MONOTHIOGLYCEROL, N-TERMINAL PROTEASE NPRO
Authors:Zogg, T, Sponring, M, Schindler, S, Koll, M, Schneider, R, Brandstetter, H, Auer, B.
Deposit date:2012-12-12
Release date:2013-05-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
3ZFR
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BU of 3zfr by Molmil
Crystal structure of product-like, processed N-terminal protease Npro with iridium
Descriptor: HYDROXIDE ION, IRIDIUM (III) ION, MONOTHIOGLYCEROL, ...
Authors:Zogg, T, Sponring, M, Schindler, S, Koll, M, Schneider, R, Brandstetter, H, Auer, B.
Deposit date:2012-12-12
Release date:2013-05-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
3ZFP
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BU of 3zfp by Molmil
Crystal structure of product-like, processed N-terminal protease Npro with internal His-Tag
Descriptor: CHLORIDE ION, MONOTHIOGLYCEROL, N-TERMINAL PROTEASE NPRO
Authors:Zogg, T, Sponring, M, Schindler, S, Koll, M, Schneider, R, Brandstetter, H, Auer, B.
Deposit date:2012-12-12
Release date:2013-05-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
3ZFO
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BU of 3zfo by Molmil
Crystal structure of substrate-like, unprocessed N-terminal protease Npro mutant S169P
Descriptor: CHLORIDE ION, HYDROXIDE ION, MONOTHIOGLYCEROL, ...
Authors:Zogg, T, Sponring, M, Schindler, S, Koll, M, Schneider, R, Brandstetter, H, Auer, B.
Deposit date:2012-12-12
Release date:2013-05-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
3ZFU
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BU of 3zfu by Molmil
Crystal structure of substrate-like, unprocessed N-terminal protease Npro mutant S169P with sulphate
Descriptor: MONOTHIOGLYCEROL, N-TERMINAL PROTEASE NPRO, SULFATE ION
Authors:Zogg, T, Sponring, M, Schindler, S, Koll, M, Schneider, R, Brandstetter, H, Auer, B.
Deposit date:2012-12-12
Release date:2013-05-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Crystal Structures of the Viral Protease Npro Imply Distinct Roles for the Catalytic Water in Catalysis
Structure, 21, 2013
5BNJ
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BU of 5bnj by Molmil
CDK8/CYCC IN COMPLEX WITH 8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyridin- 4-yl}-2,8-diaza-spiro[4.5]decan-1-one
Descriptor: 8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, Cyclin-dependent kinase 8, ...
Authors:Musil, D, Blagg, J, Wienke, D.
Deposit date:2015-05-26
Release date:2015-10-14
Last modified:2015-11-25
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:A selective chemical probe for exploring the role of CDK8 and CDK19 in human disease.
Nat.Chem.Biol., 11, 2015
7ZJQ
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BU of 7zjq by Molmil
Human TEAD3 in complex with 1-Cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
Descriptor: 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid, Transcriptional enhancer factor TEF-5
Authors:Musil, D, Sousa, C.M.
Deposit date:2022-04-11
Release date:2022-07-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.095 Å)
Cite:Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106 .
J.Med.Chem., 65, 2022
5HBH
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BU of 5hbh by Molmil
CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide
Descriptor: 1,2-ETHANEDIOL, 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide, Cyclin-C, ...
Authors:Musil, D, Blagg, J, Mallinger, A.
Deposit date:2015-12-31
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
5HBE
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BU of 5hbe by Molmil
CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one
Descriptor: 1,2-ETHANEDIOL, 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one, Cyclin-C, ...
Authors:Musil, D, Blagg, J, Mallinger, A.
Deposit date:2015-12-31
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
5HBJ
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BU of 5hbj by Molmil
CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one
Descriptor: 1,2-ETHANEDIOL, 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ...
Authors:Musil, D, Blagg, J, Mallinger, A.
Deposit date:2015-12-31
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
5I5Z
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BU of 5i5z by Molmil
CDK8-CYCC IN COMPLEX WITH 8-(1-Methyl-2,2-dioxo-2,3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-[1,6]naphthyridine-2-carboxylic acid methylamide
Descriptor: Cyclin-C, Cyclin-dependent kinase 8, FORMIC ACID, ...
Authors:Musil, D, Blagg, J, Mallinger, A.
Deposit date:2016-02-15
Release date:2016-04-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:2,8-Disubstituted-1,6-Naphthyridines and 4,6-Disubstituted-Isoquinolines with Potent, Selective Affinity for CDK8/19.
Acs Med.Chem.Lett., 7, 2016
5FGK
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BU of 5fgk by Molmil
CDK8-CYCC IN COMPLEX WITH 8-[3-(3-Amino-1H-indazol-6-yl)-5-chloro- pyridine-4-yl]-2,8-diaza-spiro[4.5]decan-1-one
Descriptor: 1,2-ETHANEDIOL, 8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ...
Authors:Musil, D, Blagg, J, Mallinger, A.
Deposit date:2015-12-20
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
7OCV
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BU of 7ocv by Molmil
Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
Descriptor: 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ...
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2021-04-28
Release date:2021-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.432 Å)
Cite:Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.
J.Med.Chem., 64, 2021
7PNO
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BU of 7pno by Molmil
C terminal domain of Nipah Virus Phosphoprotein fused to the Ntail alpha more of the Nucleoprotein.
Descriptor: Phosphoprotein, alpha MoRE of Nipah virus Nucleoprotein tail
Authors:Bourhis, J.M, Yabukaski, F, Tarbouriech, N, Jamin, M.
Deposit date:2021-09-07
Release date:2022-04-20
Last modified:2022-04-27
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Structural Dynamics of the C-terminal X Domain of Nipah and Hendra Viruses Controls the Attachment to the C-terminal Tail of the Nucleocapsid Protein.
J.Mol.Biol., 434, 2022
7PON
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BU of 7pon by Molmil
C TERMINAL DOMAIN OF NIPAH VIRUS PHOSPHOPROTEIN
Descriptor: Phosphoprotein
Authors:Yabukarski, F, Tarbouriech, N, Jamin, M, Bourhis, J.M.
Deposit date:2021-09-09
Release date:2022-04-20
Last modified:2022-04-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Dynamics of the C-terminal X Domain of Nipah and Hendra Viruses Controls the Attachment to the C-terminal Tail of the Nucleocapsid Protein.
J.Mol.Biol., 434, 2022
6G89
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BU of 6g89 by Molmil
Thaumatin solved by Native SAD from a dataset collected in 0.6 second with JUNGFRAU detector
Descriptor: L(+)-TARTARIC ACID, Thaumatin I
Authors:Leonarski, F, Olieric, V, Vera, L, Redford, S, Wang, M.
Deposit date:2018-04-08
Release date:2018-08-01
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.359 Å)
Cite:Fast and accurate data collection for macromolecular crystallography using the JUNGFRAU detector.
Nat. Methods, 15, 2018
5ICP
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BU of 5icp by Molmil
CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-yl)-methanone
Descriptor: 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ...
Authors:Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K.
Deposit date:2016-02-23
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
5IDN
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BU of 5idn by Molmil
CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-methanone
Descriptor: 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ...
Authors:Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K.
Deposit date:2016-02-24
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
5IDP
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BU of 5idp by Molmil
CDK8-CYCC IN COMPLEX WITH (3-Amino-1H-indazol-5-yl)-[(S)-2-(4-fluoro-phenyl)-piperidin-1-yl]-methanone
Descriptor: (3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone, Cyclin-C, Cyclin-dependent kinase 8, ...
Authors:Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K.
Deposit date:2016-02-24
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
6G8B
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BU of 6g8b by Molmil
E. coli Aminopeptidase N solved by Native SAD from a dataset collected in 60 second with JUNGFRAU detector
Descriptor: Aminopeptidase N, DIMETHYL SULFOXIDE, SODIUM ION, ...
Authors:Leonarski, F, Olieric, V, Redford, S, Wang, M.
Deposit date:2018-04-08
Release date:2018-08-01
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.374 Å)
Cite:Fast and accurate data collection for macromolecular crystallography using the JUNGFRAU detector.
Nat. Methods, 15, 2018
6G8A
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BU of 6g8a by Molmil
Lysozyme solved by Native SAD from a dataset collected in 5 seconds at 1 A wavelength with JUNGFRAU detector
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ...
Authors:Leonarski, F, Olieric, V, Vera, L, Redford, S, Wang, M.
Deposit date:2018-04-08
Release date:2018-08-01
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (1.143 Å)
Cite:Fast and accurate data collection for macromolecular crystallography using the JUNGFRAU detector.
Nat. Methods, 15, 2018

 

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