4BEG
 
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2BSZ
 | | Structure of Mesorhizobium loti arylamine N-acetyltransferase 1 | | Descriptor: | ARYLAMINE N-ACETYLTRANSFERASE 1 | | Authors: | Holton, S.J, Dairou, J, Sandy, J, Rodrigues-Lima, F, Dupret, J.-M, Noble, M.E.M, Sim, E. | | Deposit date: | 2005-05-24 | | Release date: | 2005-05-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Mesorhizobium Loti Arylamine N-Acetyltransferase 1.
Acta Crystallogr.,Sect.F, 61, 2005
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1OB3
 | | Structure of P. falciparum PfPK5 | | Descriptor: | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | | Authors: | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | | Deposit date: | 2003-01-24 | | Release date: | 2004-01-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
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2BZR
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2YQ4
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2YQ5
 | | Crystal Structure of D-isomer specific 2-hydroxyacid dehydrogenase from Lactobacillus delbrueckii ssp. bulgaricus: NAD complexed form | | Descriptor: | D-ISOMER SPECIFIC 2-HYDROXYACID DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Holton, S.J, Anandhakrishnan, M, Geerlof, A, Wilmanns, M. | | Deposit date: | 2012-11-05 | | Release date: | 2012-11-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural Characterization of D-Isomer Specific 2-Hydroxyacid Dehydrogenase from Lactobacillus Delbrueckii Ssp. Bulgaricus
J.Struct.Biol., 181, 2013
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6TND
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6YM5
 | | Crystal structure of BAY-091 with PIP4K2A | | Descriptor: | (2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | | Authors: | Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C. | | Deposit date: | 2020-04-07 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
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6YM3
 | | Crystal structure of Compound 1 with PIP4K2A | | Descriptor: | (2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | | Authors: | Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C. | | Deposit date: | 2020-04-07 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
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6YM4
 | | Crystal structure of BAY-297 with PIP4K2A | | Descriptor: | (2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide, GLYCEROL, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | | Authors: | Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C. | | Deposit date: | 2020-04-07 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
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6TNB
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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1W5R
 | | X-ray crystallographic structure of a C70Q Mycobacterium smegmatis N- arylamine Acetyltransferase | | Descriptor: | ARYLAMINE N-ACETYLTRANSFERASE | | Authors: | Holton, S.J, Sandy, J, Rodrigues-Lima, F, Dupret, J.-M, Bhakta, S, Noble, M.E.M, Sim, E. | | Deposit date: | 2004-08-09 | | Release date: | 2005-05-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Investigation of the Catalytic Triad of Arylamine N-Acetyltransferases: Essential Residues Required for Acetyl Transfer to Arylamines.
Biochem.J., 390, 2005
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6F7B
 | | Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032 | | Descriptor: | 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol, MAGNESIUM ION, Mitotic checkpoint serine/threonine-protein kinase BUB1 | | Authors: | Holton, S.J, Siemeister, G, Mengel, A, Bone, W, Schroeder, J, Zitzmann-Kolbe, S, Briem, H, Fernandez-Montalvan, A, Prechtl, S, Moenning, U, von Ahsen, O, Johanssen, J, Cleve, A, Puetter, V, Hitchcock, M, von Nussbaum, F, Brands, M, Mumberg, D, Ziegelbauer, K. | | Deposit date: | 2017-12-08 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP InhibitorsIn VitroandIn Vivo.
Clin.Cancer Res., 25, 2019
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8B8Y
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7e) | | Descriptor: | 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Holton, S.J, Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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1V0B
 | | Crystal structure of the t198a mutant of pfpk5 | | Descriptor: | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | | Authors: | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | | Deposit date: | 2004-03-26 | | Release date: | 2004-03-31 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
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1V0P
 | | Structure of P. falciparum PfPK5-Purvalanol B ligand complex | | Descriptor: | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG, PURVALANOL B | | Authors: | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | | Deposit date: | 2004-04-01 | | Release date: | 2004-05-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
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5AF3
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1V0O
 | | Structure of P. falciparum PfPK5-Indirubin-5-sulphonate ligand complex | | Descriptor: | 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID, CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | | Authors: | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | | Deposit date: | 2004-03-31 | | Release date: | 2004-04-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
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7AA5
 | | Human TRPV4 structure in presence of 4a-PDD | | Descriptor: | CALCIUM ION, Transient receptor potential cation channel subfamily V member 4,Green fluorescent protein | | Authors: | Botte, M, Ulrich, A.K.G, Adaixo, R, Gnutt, D, Brockmann, A, Bucher, D, Chami, M, Bocquet, M, Ebbinghaus-Kintscher, U, Puetter, V, Becker, A, Egner, U, Stahlberg, H, Hennig, M, Holton, S.J. | | Deposit date: | 2020-09-03 | | Release date: | 2021-08-18 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.18 Å) | | Cite: | Cryo-EM structural studies of the agonist complexed human TRPV4 ion-channel reveals novel structural rearrangements resulting in an open-conformation
To Be Published
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2WT7
 | | Crystal structure of the bZIP heterodimeric complex MafB:cFos bound to DNA | | Descriptor: | MODIFIED T-MARE MOTIF, PHOSPHATE ION, PROTO-ONCOGENE PROTEIN C-FOS, ... | | Authors: | Pogenberg, V, Holton, S, Wilmanns, M. | | Deposit date: | 2009-09-11 | | Release date: | 2010-09-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of a bZIP Transcription Factor with Homo/Heterodimer-Induced DNA-Binding Preference.
Structure, 22, 2014
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4AUW
 | | CRYSTAL STRUCTURE OF THE BZIP HOMODIMERIC MAFB IN COMPLEX WITH THE C- MARE BINDING SITE | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, C-MARE BINDING SITE (5'-D(*AP*TP*AP*AP*TP*GP*CP*TP* GP*AP*CP*GP*TP*CP*AP*GP*CP*AP*AP*TP*T)-3'), MERCURY (II) ION, ... | | Authors: | Textor, L.C, Holton, S, Wilmanns, M. | | Deposit date: | 2012-05-22 | | Release date: | 2013-06-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Expression, purification, crystallization and preliminary crystallographic analysis of the mouse transcription factor MafB in complex with its DNA-recognition motif Cmare
Acta Crystallogr Sect F Struct Biol Cryst Commun., 63, 2007
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6HKM
 | | Crystal structure of Compound 1 with ERK5 | | Descriptor: | Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone | | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | | Deposit date: | 2018-09-07 | | Release date: | 2019-02-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
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3FAV
 | | Structure of the CFP10-ESAT6 complex from Mycobacterium tuberculosis | | Descriptor: | 6 kDa early secretory antigenic target, ESAT-6-like protein esxB, IMIDAZOLE, ... | | Authors: | Poulsen, C, Holton, S.J, Wilmanns, M, Song, Y.H. | | Deposit date: | 2008-11-18 | | Release date: | 2009-11-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | WXG100 protein superfamily consists of three subfamilies and exhibits an alpha-helical C-terminal conserved residue pattern.
Plos One, 9, 2014
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5N49
 | | BRPF2 in complex with Compound 7 | | Descriptor: | 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1 | | Authors: | Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B. | | Deposit date: | 2017-02-10 | | Release date: | 2017-05-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
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2WTY
 | | Crystal structure of the homodimeric MafB in complex with the T-MARE binding site | | Descriptor: | DNA (5'-D(*TP*AP*AP*TP*TP*GP*CP*TP*GP*AP*CP*TP*CP*AP *GP*CP*AP*AP*AP*T)-3'), DNA (5'-D(*TP*AP*TP*TP*TP*GP*CP*TP*GP*AP*GP*TP*CP*AP *GP*CP*AP*AP*TP*T)-3'), MAGNESIUM ION, ... | | Authors: | Consani Textor, L, Holton, S, Wilmanns, M. | | Deposit date: | 2009-09-25 | | Release date: | 2010-12-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design of a bZIP Transcription Factor with Homo/Heterodimer-Induced DNA-Binding Preference.
Structure, 22, 2014
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