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Fluorescent analogs of peptoid-based HDAC inhibitors: Synthesis, biological activity and cellular uptake kinetics.

Raudszus R, Nowotny R, Gertzen CGW, Schöler A, Krizsan A, Gockel I, Kalwa H, Gohlke H, Thieme R, Hansen FK.

Bioorg Med Chem. 2019 Aug 5:115039. doi: 10.1016/j.bmc.2019.07.055. [Epub ahead of print]


Design, synthesis and biological evaluation of β-peptoid-capped HDAC inhibitors with anti-neuroblastoma and anti-glioblastoma activity.

Reßing N, Marquardt V, Gertzen CGW, Schöler A, Schramm A, Kurz T, Gohlke H, Aigner A, Remke M, Hansen FK.

Medchemcomm. 2018 Oct 23;10(7):1109-1115. doi: 10.1039/c8md00454d. eCollection 2019 Jul 1.


Partially inserted nascent chain unzips the lateral gate of the Sec translocon.

Kater L, Frieg B, Berninghausen O, Gohlke H, Beckmann R, Kedrov A.

EMBO Rep. 2019 Aug 5:e48191. doi: 10.15252/embr.201948191. [Epub ahead of print]


Posttranslational modification of the NADP-malic enzyme involved in C4 photosynthesis fine-tunes the enzymatic activity during the day.

Bovdilova A, Alexandre BM, Höppner A, Matias Luís I, Alvarez CE, Bickel D, Gohlke H, Decker C, Nagel-Steger L, Alseekh S, Fernie AR, Drincovich MF, Abreu IA, Maurino VG.

Plant Cell. 2019 Jul 30. pii: tpc.00406.2019. doi: 10.1105/tpc.19.00406. [Epub ahead of print]


Biallelic mutation of human SLC6A6 encoding the taurine transporter TAUT is linked to early retinal degeneration.

Preising MN, Görg B, Friedburg C, Qvartskhava N, Budde BS, Bonus M, Toliat MR, Pfleger C, Altmüller J, Herebian D, Beyer M, Zöllner HJ, Wittsack HJ, Schaper J, Klee D, Zechner U, Nürnberg P, Schipper J, Schnitzler A, Gohlke H, Lorenz B, Häussinger D, Bolz HJ.

FASEB J. 2019 Jul 25:fj201900914RR. doi: 10.1096/fj.201900914RR. [Epub ahead of print]


Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts.

Koch A, Bonus M, Gohlke H, Klöcker N.

Sci Rep. 2019 Jul 11;9(1):10068. doi: 10.1038/s41598-019-46496-y.


Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain.

Schott-Verdugo S, Müller L, Classen E, Gohlke H, Groth G.

Sci Rep. 2019 Jun 20;9(1):8869. doi: 10.1038/s41598-019-45189-w.


Novel Fluorescent Cyclic Nucleotide Derivatives to Study CNG and HCN Channel Function.

Otte M, Schweinitz A, Lelle M, Thon S, Enke U, Yüksel S, Schmauder R, Bonus M, Gohlke H, Benndorf K.

Biophys J. 2019 Jun 18;116(12):2411-2422. doi: 10.1016/j.bpj.2019.05.006. Epub 2019 May 10.


PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building.

Schott-Verdugo S, Gohlke H.

J Chem Inf Model. 2019 Jun 24;59(6):2522-2528. doi: 10.1021/acs.jcim.9b00269. Epub 2019 Jun 12.


Novel 3,4-Dihydroisocoumarins Inhibit Human P-gp and BCRP in Multidrug Resistant Tumors and Demonstrate Substrate Inhibition of Yeast Pdr5.

Sachs J, Döhl K, Weber A, Bonus M, Ehlers F, Fleischer E, Klinger A, Gohlke H, Pietruszka J, Schmitt L, Teusch N.

Front Pharmacol. 2019 Apr 16;10:400. doi: 10.3389/fphar.2019.00400. eCollection 2019.


Calcium-Promoted Interaction between the C2-Domain Protein EHB1 and Metal Transporter IRT1 Inhibits Arabidopsis Iron Acquisition.

Khan I, Gratz R, Denezhkin P, Schott-Verdugo SN, Angrand K, Genders L, Basgaran RM, Fink-Straube C, Brumbarova T, Gohlke H, Bauer P, Ivanov R.

Plant Physiol. 2019 Jul;180(3):1564-1581. doi: 10.1104/pp.19.00163. Epub 2019 Apr 30.


Noninvasive diagnosis of urothelial cancer in urine using DNA hypermethylation signatures-Gender matters.

Köhler CU, Bonberg N, Ahrens M, Behrens T, Hovanec J, Eisenacher M, Noldus J, Deix T, Braun K, Gohlke H, Walter M, Tannapfel A, Tam Y, Sommerer F, Marcus K, Jöckel KH, Erbel R, Cantor CR, Käfferlein HU, Brüning T.

Int J Cancer. 2019 Apr 22. doi: 10.1002/ijc.32356. [Epub ahead of print]


Cosolvent-Enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-Based Drug Design.

Schmidt D, Boehm M, McClendon CL, Torella R, Gohlke H.

J Chem Theory Comput. 2019 May 14;15(5):3331-3343. doi: 10.1021/acs.jctc.8b01295. Epub 2019 May 6.


JAK2 p.G571S in B-cell precursor acute lymphoblastic leukemia: a synergizing germline susceptibility.

Lin M, Nebral K, Gertzen CGW, Ganmore I, Haas OA, Bhatia S, Fischer U, Kuhlen M, Gohlke H, Izraeli S, Trka J, Hu J, Borkhardt A, Hauer J, Auer F.

Leukemia. 2019 Apr 9. doi: 10.1038/s41375-019-0459-z. [Epub ahead of print] No abstract available.


Pseudomonas aeruginosa esterase PA2949, a bacterial homolog of the human membrane esterase ABHD6: expression, purification and crystallization.

Bleffert F, Granzin J, Gohlke H, Batra-Safferling R, Jaeger KE, Kovacic F.

Acta Crystallogr F Struct Biol Commun. 2019 Apr 1;75(Pt 4):270-277. doi: 10.1107/S2053230X19002152. Epub 2019 Apr 2.


Phosphorylated tyrosine 93 of hepatitis C virus nonstructural protein 5A is essential for interaction with host c-Src and efficient viral replication.

Klinker S, Stindt S, Gremer L, Bode JG, Gertzen CGW, Gohlke H, Weiergräber OH, Hoffmann S, Willbold D.

J Biol Chem. 2019 May 3;294(18):7388-7402. doi: 10.1074/jbc.RA119.007656. Epub 2019 Mar 12.


Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view.

Dreyer I, Spitz O, Kanonenberg K, Montag K, Handrich MR, Ahmad S, Schott-Verdugo S, Navarro-Retamal C, Rubio-Meléndez ME, Gomez-Porras JL, Riedelsberger J, Molina-Montenegro MA, Succurro A, Zuccaro A, Gould SB, Bauer P, Schmitt L, Gohlke H.

New Phytol. 2019 Apr;222(2):1043-1053. doi: 10.1111/nph.15646. Epub 2019 Jan 21.


Converging a Knowledge-Based Scoring Function: DrugScore2018.

Dittrich J, Schmidt D, Pfleger C, Gohlke H.

J Chem Inf Model. 2019 Jan 28;59(1):509-521. doi: 10.1021/acs.jcim.8b00582. Epub 2018 Dec 18.


Coronary computed tomography angiography (CCTA) in patients with suspected stable coronary artery disease (CAD): diagnostic impact and clinical consequences in the German Cardiac CT Registry depending on stress test results.

Barth S, Marwan M, Hausleiter J, Moshage W, Korosoglou G, Leber A, Schmermund A, Gohlke H, Bruder O, Dill T, Schröder S, Kerber S, Hamm K, Gietzen F, Schneider S, Senges J, Achenbach S.

Int J Cardiovasc Imaging. 2019 Apr;35(4):741-748. doi: 10.1007/s10554-018-1504-0. Epub 2018 Nov 19.


FK506 Resistance of Saccharomyces cerevisiae Pdr5 and Candida albicans Cdr1 Involves Mutations in the Transmembrane Domains and Extracellular Loops.

Tanabe K, Bonus M, Tomiyama S, Miyoshi K, Nagi M, Niimi K, Chindamporn A, Gohlke H, Schmitt L, Cannon RD, Niimi M, Lamping E.

Antimicrob Agents Chemother. 2018 Dec 21;63(1). pii: e01146-18. doi: 10.1128/AAC.01146-18. Print 2019 Jan.


Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation.

Otte M, Schweinitz A, Bonus M, Enke U, Schumann C, Gohlke H, Benndorf K.

Sci Rep. 2018 Oct 8;8(1):14960. doi: 10.1038/s41598-018-33050-5.


TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality Assessment.

Mulnaes D, Gohlke H.

J Chem Theory Comput. 2018 Nov 13;14(11):6117-6126. doi: 10.1021/acs.jctc.8b00690. Epub 2018 Oct 9.


Effects of novel HDAC inhibitors on urothelial carcinoma cells.

Kaletsch A, Pinkerneil M, Hoffmann MJ, Jaguva Vasudevan AA, Wang C, Hansen FK, Wiek C, Hanenberg H, Gertzen C, Gohlke H, Kassack MU, Kurz T, Schulz WA, Niegisch G.

Clin Epigenetics. 2018 Jul 31;10(1):100. doi: 10.1186/s13148-018-0531-y.


The German CPU registry: Comparison of smokers and nonsmokers.

Bock D, Senges J, Pohlmann C, Hochadel M, Münzel T, Giannitsis E, Schmitt C, Heusch G, Voigtländer T, Mudra H, Schumacher B, Darius H, Maier LS, Hailer B, Haude M, Gohlke H, Hink U.

Herz. 2018 Jul 27. doi: 10.1007/s00059-018-4733-z. [Epub ahead of print]


Relevance of N-terminal residues for amyloid-β binding to platelet integrin αIIbβ3, integrin outside-in signaling and amyloid-β fibril formation.

Donner L, Gremer L, Ziehm T, Gertzen CGW, Gohlke H, Willbold D, Elvers M.

Cell Signal. 2018 Oct;50:121-130. doi: 10.1016/j.cellsig.2018.06.015. Epub 2018 Jun 30.


Interaction of Ochratoxin A and Its Thermal Degradation Product 2'R-Ochratoxin A with Human Serum Albumin.

Sueck F, Poór M, Faisal Z, Gertzen CGW, Cramer B, Lemli B, Kunsági-Máté S, Gohlke H, Humpf HU.

Toxins (Basel). 2018 Jun 22;10(7). pii: E256. doi: 10.3390/toxins10070256.


On the Effects of Reactive Oxygen Species and Nitric Oxide on Red Blood Cell Deformability.

Diederich L, Suvorava T, Sansone R, Keller TCS 4th, Barbarino F, Sutton TR, Kramer CM, Lückstädt W, Isakson BE, Gohlke H, Feelisch M, Kelm M, Cortese-Krott MM.

Front Physiol. 2018 May 11;9:332. doi: 10.3389/fphys.2018.00332. eCollection 2018.


Targeting HSP90 dimerization via the C terminus is effective in imatinib-resistant CML and lacks the heat shock response.

Bhatia S, Diedrich D, Frieg B, Ahlert H, Stein S, Bopp B, Lang F, Zang T, Kröger T, Ernst T, Kögler G, Krieg A, Lüdeke S, Kunkel H, Rodrigues Moita AJ, Kassack MU, Marquardt V, Opitz FV, Oldenburg M, Remke M, Babor F, Grez M, Hochhaus A, Borkhardt A, Groth G, Nagel-Steger L, Jose J, Kurz T, Gohlke H, Hansen FK, Hauer J.

Blood. 2018 Jul 19;132(3):307-320. doi: 10.1182/blood-2017-10-810986. Epub 2018 May 3.


On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation.

Pagani G, Gohlke H.

Sci Rep. 2018 Apr 10;8(1):5733. doi: 10.1038/s41598-018-23778-5.


Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1.

Milić D, Dick M, Mulnaes D, Pfleger C, Kinnen A, Gohlke H, Groth G.

Sci Rep. 2018 Mar 1;8(1):3890. doi: 10.1038/s41598-018-21952-3.


The human platelet antigen-1b (Pro33) variant of αIIbβ3 allosterically shifts the dynamic conformational equilibrium of this integrin toward the active state.

Pagani G, Pereira JPV, Stoldt VR, Beck A, Scharf RE, Gohlke H.

J Biol Chem. 2018 Mar 30;293(13):4830-4844. doi: 10.1074/jbc.RA118.002149. Epub 2018 Feb 9.


Identification of a Conserved Interface of Human Immunodeficiency Virus Type 1 and Feline Immunodeficiency Virus Vifs with Cullin 5.

Gu Q, Zhang Z, Gertzen CGW, Häussinger D, Gohlke H, Münk C.

J Virol. 2018 Feb 26;92(6). pii: e01697-17. doi: 10.1128/JVI.01697-17. Print 2018 Mar 15.


Systematic analysis of ATG13 domain requirements for autophagy induction.

Wallot-Hieke N, Verma N, Schlütermann D, Berleth N, Deitersen J, Böhler P, Stuhldreier F, Wu W, Seggewiß S, Peter C, Gohlke H, Mizushima N, Stork B.

Autophagy. 2018;14(5):743-763. doi: 10.1080/15548627.2017.1387342. Epub 2018 Mar 21.


Ensemble- and Rigidity Theory-Based Perturbation Approach To Analyze Dynamic Allostery.

Pfleger C, Minges A, Boehm M, McClendon CL, Torella R, Gohlke H.

J Chem Theory Comput. 2017 Dec 12;13(12):6343-6357. doi: 10.1021/acs.jctc.7b00529. Epub 2017 Nov 27.


Chlorflavonin Targets Acetohydroxyacid Synthase Catalytic Subunit IlvB1 for Synergistic Killing of Mycobacterium tuberculosis.

Rehberg N, Akone HS, Ioerger TR, Erlenkamp G, Daletos G, Gohlke H, Proksch P, Kalscheuer R.

ACS Infect Dis. 2018 Feb 9;4(2):123-134. doi: 10.1021/acsinfecdis.7b00055. Epub 2017 Nov 16.


Minimal methylation classifier (MIMIC): A novel method for derivation and rapid diagnostic detection of disease-associated DNA methylation signatures.

Schwalbe EC, Hicks D, Rafiee G, Bashton M, Gohlke H, Enshaei A, Potluri S, Matthiesen J, Mather M, Taleongpong P, Chaston R, Silmon A, Curtis A, Lindsey JC, Crosier S, Smith AJ, Goschzik T, Doz F, Rutkowski S, Lannering B, Pietsch T, Bailey S, Williamson D, Clifford SC.

Sci Rep. 2017 Oct 18;7(1):13421. doi: 10.1038/s41598-017-13644-1.


Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site.

Hanke CA, Gohlke H.

J Chem Inf Model. 2017 Nov 27;57(11):2822-2832. doi: 10.1021/acs.jcim.7b00567. Epub 2017 Oct 26.


Contribution of single amino acid and codon substitutions to the production and secretion of a lipase by Bacillus subtilis.

Skoczinski P, Volkenborn K, Fulton A, Bhadauriya A, Nutschel C, Gohlke H, Knapp A, Jaeger KE.

Microb Cell Fact. 2017 Sep 25;16(1):160. doi: 10.1186/s12934-017-0772-z.


Pyrazolidine-3,5-dione-based inhibitors of phosphoenolpyruvate carboxylase as a new class of potential C4 plant herbicides.

Dick M, Erlenkamp G, Nguyen GTT, Förster K, Groth G, Gohlke H.

FEBS Lett. 2017 Oct;591(20):3369-3377. doi: 10.1002/1873-3468.12842. Epub 2017 Sep 24.


On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase.

Ciupka D, Gohlke H.

Sci Rep. 2017 Aug 14;7(1):8020. doi: 10.1038/s41598-017-08521-w.


Sequencing of FIC1, BSEP and MDR3 in a large cohort of patients with cholestasis revealed a high number of different genetic variants.

Dröge C, Bonus M, Baumann U, Klindt C, Lainka E, Kathemann S, Brinkert F, Grabhorn E, Pfister ED, Wenning D, Fichtner A, Gotthardt DN, Weiss KH, McKiernan P, Puri RD, Verma IC, Kluge S, Gohlke H, Schmitt L, Kubitz R, Häussinger D, Keitel V.

J Hepatol. 2017 Dec;67(6):1253-1264. doi: 10.1016/j.jhep.2017.07.004. Epub 2017 Jul 19.


Substantial improvement of primary cardiovascular prevention by a systematic score-based multimodal approach: A randomized trial: The PreFord-Study.

Gysan DB, Millentrup S, Albus C, Bjarnason-Wehrens B, Latsch J, Gohlke H, Herold G, Wegscheider K, Heming C, Seyfarth M, Predel HG.

Eur J Prev Cardiol. 2017 Sep;24(14):1544-1554. doi: 10.1177/2047487317718081. Epub 2017 Jul 10.


Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch.

Hanke CA, Gohlke H.

PLoS One. 2017 Jun 22;12(6):e0179271. doi: 10.1371/journal.pone.0179271. eCollection 2017.


Alkoxyurea-Based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines.

Stenzel K, Hamacher A, Hansen FK, Gertzen CGW, Senger J, Marquardt V, Marek L, Marek M, Romier C, Remke M, Jung M, Gohlke H, Kassack MU, Kurz T.

J Med Chem. 2017 Jul 13;60(13):5334-5348. doi: 10.1021/acs.jmedchem.6b01538. Epub 2017 Jun 19.


Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups.

Krieger V, Hamacher A, Gertzen CGW, Senger J, Zwinderman MRH, Marek M, Romier C, Dekker FJ, Kurz T, Jung M, Gohlke H, Kassack MU, Hansen FK.

J Med Chem. 2017 Jul 13;60(13):5493-5506. doi: 10.1021/acs.jmedchem.7b00197. Epub 2017 Jun 16.


European guidelines on lifestyle changes for management of hypertension : Awareness and implementation of recommendations among German and European physicians.

Bolbrinker J, Zaidi Touis L, Gohlke H, Weisser B, Kreutz R.

Herz. 2018 Jun;43(4):352-358. doi: 10.1007/s00059-017-4575-0. Epub 2017 May 22.


EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay.

Kroeger T, Frieg B, Zhang T, Hansen FK, Marmann A, Proksch P, Nagel-Steger L, Groth G, Smits SHJ, Gohlke H.

PLoS One. 2017 May 4;12(5):e0177024. doi: 10.1371/journal.pone.0177024. eCollection 2017.


Structural intermediates and directionality of the swiveling motion of Pyruvate Phosphate Dikinase.

Minges A, Ciupka D, Winkler C, Höppner A, Gohlke H, Groth G.

Sci Rep. 2017 Mar 30;7:45389. doi: 10.1038/srep45389.


Rigidity Theory-Based Approximation of Vibrational Entropy Changes upon Binding to Biomolecules.

Gohlke H, Ben-Shalom IY, Kopitz H, Pfeiffer-Marek S, Baringhaus KH.

J Chem Theory Comput. 2017 Apr 11;13(4):1495-1502. doi: 10.1021/acs.jctc.7b00014. Epub 2017 Apr 3.


Suppression of RUNX1/ETO oncogenic activity by a small molecule inhibitor of tetramerization.

Schanda J, Lee CW, Wohlan K, Müller-Kuller U, Kunkel H, Coco IQ, Stein S, Metz A, Koch J, Lausen J, Platzbecker U, Medyouf H, Gohlke H, Heuser M, Eder M, Grez M, Scherr M, Wichmann C.

Haematologica. 2017 May;102(5):e170-e174. doi: 10.3324/haematol.2016.161570. Epub 2017 Feb 2. No abstract available.

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