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4X2K
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BU of 4x2k by Molmil
Selection of fragments for kinase inhibitor design: decoration is key
Descriptor: 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one, SULFATE ION, TGF-beta receptor type-1
Authors:Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D.
Deposit date:2014-11-26
Release date:2014-12-24
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X3J
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BU of 4x3j by Molmil
Selection of fragments for kinase inhibitor design: decoration is key
Descriptor: 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea, Angiopoietin-1 receptor
Authors:Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D.
Deposit date:2014-11-30
Release date:2014-12-24
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X2J
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BU of 4x2j by Molmil
Selection of fragments for kinase inhibitor design: decoration is key
Descriptor: 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1
Authors:Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D.
Deposit date:2014-11-26
Release date:2014-12-24
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X2F
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BU of 4x2f by Molmil
Selection of fragments for kinase inhibitor design: decoration is key
Descriptor: 4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1
Authors:Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D.
Deposit date:2014-11-26
Release date:2015-10-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X2N
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BU of 4x2n by Molmil
Selection of fragments for kinase inhibitor design: decoration is key
Descriptor: SULFATE ION, TGF-beta receptor type-1
Authors:Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D.
Deposit date:2014-11-26
Release date:2014-12-24
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X2G
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BU of 4x2g by Molmil
Selection of fragments for kinase inhibitor design: decoration is key
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one, SULFATE ION, ...
Authors:Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D.
Deposit date:2014-11-26
Release date:2015-08-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X0M
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BU of 4x0m by Molmil
Selection of fragments for kinase inhibitor design: decoration is key
Descriptor: 4-aminopyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1
Authors:Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D.
Deposit date:2014-11-21
Release date:2014-12-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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
4OD9
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BU of 4od9 by Molmil
Structure of Cathepsin D with inhibitor N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ...
Authors:Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B.
Deposit date:2014-01-10
Release date:2014-08-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4OC6
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BU of 4oc6 by Molmil
Structure of Cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide, Cathepsin D heavy chain, ...
Authors:Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B.
Deposit date:2014-01-08
Release date:2014-08-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4OBZ
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BU of 4obz by Molmil
Structure of Cathepsin D with inhibitor 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide
Descriptor: 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B.
Deposit date:2014-01-08
Release date:2014-08-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
1YPK
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BU of 1ypk by Molmil
Thrombin Inhibitor Complex
Descriptor: 10-mer peptide from Acety-Hirudin(54-65) sulfated, Prothrombin heavy chain, Prothrombin light chain, ...
Authors:Czodrowski, P, Sotriffer, C, Fokkens, J, Heine, A, Klebe, G.
Deposit date:2005-01-31
Release date:2006-01-17
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:A Simple Protocol To Estimate Differences in Protein Binding Affinity for Enantiomers without Prior Resolution of Racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
7OK4
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BU of 7ok4 by Molmil
Crystal Structure of KRasG13C in Complex with Nucleotide-based covalent Inhibitor bdaGDP
Descriptor: Isoform 2B of GTPase KRas, bdaGDP
Authors:Goebel, L, Mueller, M.P, Rauh, D.
Deposit date:2021-05-17
Release date:2022-08-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Targeting oncogenic KRasG13C with nucleotide-based covalent inhibitors.
Elife, 12, 2023
7OK3
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BU of 7ok3 by Molmil
Crystal Structure of KRasG13C in Complex with Nucleotide-based Covalent Inhibitor edaGDP
Descriptor: Isoform 2B of GTPase KRas, edaGDP
Authors:Goebel, L, Mueller, M.P, Rauh, D.
Deposit date:2021-05-17
Release date:2022-08-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Targeting oncogenic KRasG13C with nucleotide-based covalent inhibitors.
Elife, 12, 2023
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
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
2XHG
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BU of 2xhg by Molmil
Crystal Structure of the Epimerization Domain from the Initiation Module of Tyrocidine Biosynthesis
Descriptor: GLYCEROL, SODIUM ION, TYROCIDINE SYNTHETASE A
Authors:Samel, S.-A, Heine, A, Marahiel, M.A, Essen, L.-O.
Deposit date:2010-06-15
Release date:2011-07-06
Last modified:2014-10-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of the Epimerization Domain of Tyrocidine Synthetase A
Acta Crystallogr.,Sect.D, 70, 2014
7APS
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BU of 7aps by Molmil
The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid
Descriptor: (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5
Authors:Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F.
Deposit date:2020-10-19
Release date:2021-11-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
7APQ
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BU of 7apq by Molmil
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Descriptor: (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
Authors:Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F.
Deposit date:2020-10-19
Release date:2021-11-10
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
7APT
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BU of 7apt by Molmil
The Fk1 domain of FKBP51 in complex with ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid
Descriptor: 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5
Authors:Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F.
Deposit date:2020-10-19
Release date:2021-11-10
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.131 Å)
Cite:Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
7APW
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BU of 7apw by Molmil
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Descriptor: (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
Authors:Voll, A.M, Kolos, J.M, Pomplun, S, Riess, B, Purder, P, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F.
Deposit date:2020-10-20
Release date:2021-11-10
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (0.89 Å)
Cite:Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Chem Sci, 12, 2021
6HHG
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BU of 6hhg by Molmil
Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27
Descriptor: RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
Authors:Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D.
Deposit date:2018-08-28
Release date:2019-02-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
6HHI
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BU of 6hhi by Molmil
Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b
Descriptor: RAC-alpha serine/threonine-protein kinase, ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
Authors:Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D.
Deposit date:2018-08-28
Release date:2019-02-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019

 

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