Structure Gallery
Structure Gallery

Structure Gallery

Here you can find the whole collection of structures that have been published by the Rauh Lab.

Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib in KRAS-mutant Pancreatic and Colorectal Cancer.
Weisner J., Landel I., Reintjes C., Uhlenbrock N., Trajkovic-Arsic M., Dienstbier N., Hardick J., Ladigan S., Lindemann M., Smith S., Quambusch L., Scheinpflug R., Depta L., Gontla R., Unger A., Müller H., Baumann M., Schultz-Fademrecht C., Günther G., Maghnouj A., Müller M.P., Pohl M., Teschendorf C., Wolters H., Viebahn R., Tannapfel A., Uhl W., Hengstler J.G., Hahn S.A., Siveke J.T., Rauh D.
(2019) Cancer Res
Pubmed Article: 30858154

View in pdb database: 6HHF

Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38α MAPK inhibitors.
Bartolini D., Bührmann M., Barreca M.L., Manfroni G., Cecchetti V., Rauh D., Galli F.
(2019) Biochem Biophys Res Commun
Pubmed Article: 30824186

View in pdb database: 5OMG 5OMH

Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.
Wolle P., Hardick J., Cronin S.J.F., Engel J., Baumann M., Lategahn J., Penninger J.M., Rauh D.
(2019) J Med Chem
Pubmed Article: 30768270

View in pdb database: 6IB0 6IB2

An Unusual Intramolecular Halogen Bond guides Conformational Selection.
Tesch R., Becker C., Müller M.P., Beck M.E., Quambusch L., Getlik M., Lategahn J., Uhlenbrock N., Costa F.N., Polêto M.D., de Sena Murteira Pinheiro P., Rodrigues D.A., Sant'Anna C.M., Ferreira F.F., Verli H., Fraga C.A.M., Rauh D.
(2018) Angew Chem Int Ed Engl
Pubmed Article: 29873877

View in pdb database: 6GN1

Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38α MAPK.
Bührmann M., Wiedemann B.M., Müller M.P., Hardick J., Ecke M., Rauh D.
(2017) PLoS One 12: e0184627
Pubmed Article: 28892510

View in pdb database: 5N63  5N64  5N65  5N66  5N67  5N68

Design, Synthesis, and Biological Evaluation of Novel Type I1/2 p38α MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine.
Walter N.M., Wentsch H.K., Bührmann M., Bauer S.M., Döring E., Mayer-Wrangowski S., Sievers-Engler A., Willemsen-Seegers N., Zaman G., Buijsman R., Lämmerhofer M., Rauh D., Laufer S.A.
(2017) J Med Chem 60: 8027-8054
Pubmed Article: 2883

View in pdb database: 5MTY 5MTX

Covalent Lipid Pocket Ligands Targeting p38α MAPK Mutants.
Bührmann M., Hardick J., Weisner J., Quambusch L., Rauh D.
(2017) Angew Chem Int Ed Engl 56: 13232-13236
Pubmed Article: 28834017

View in pdb database: 5O8V 5O8U

Optimized Target Residence Time: Type I1/2 Inhibitors for p38α MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine.
Wentsch H.K., Walter N.M., Bührmann M., Mayer-Wrangowski S., Rauh D., Zaman G.J.R., Willemsen-Seegers N., Buijsman R.C., Henning M., Dauch D., Zender L., Laufer S.
(2017) Angew Chem Int Ed Engl 56: 5363-5367
Pubmed Article: 28397331

View in pdb database: 5TCO 5TBE


Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1δ and Their Structural Relation to p38α MAPK.
Halekotte J., Witt L., Ianes C., Krüger M., Bührmann M., Rauh D., Pichlo C., Brunstein E., Luxenburger A., Baumann U., Knippschild U., Bischof J., Peifer C.
(2017) Molecules 22: null
Pubmed Article: 28338621

View in pdb database: 5MQV 5ML5

Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR.
Engel J., Becker C., Lategahn J., Keul M., Ketzer J., Mühlenberg T., Kollipara L., Schultz-Fademrecht C., Zahedi R.P., Bauer S., Rauh D.
(2016) Angew Chem Int Ed Engl 55: 10909-12
Pubmed Article: 27496389

View in pdb database: 5J9Y 5J9Z

Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
Engel J., Richters A., Getlik M., Tomassi S., Keul M., Termathe M., Lategahn J., Becker C., Mayer-Wrangowski S., Grütter C., Uhlenbrock N., Krüll J., Schaumann N., Eppmann S., Kibies P., Hoffgaard F., Heil J., Menninger S., Ortiz-Cuaran S., Heuckmann J.M., Tinnefeld V., Zahedi R.P., Sos M.L., Schultz-Fademrecht C., Thomas R.K., Kast S.M., Rauh D.
(2015) J Med Chem 58: 6844-63
Pubmed Article: 26275028

View in pdb database: 5D10 5D11 5D12

Neuritogenic militarinone-inspired 4-hydroxypyridones target the stress pathway kinase MAP4K4.
Schröder P., Förster T., Kleine S., Becker C., Richters A., Ziegler S., Rauh D., Kumar K., Waldmann H.
(2015) Angew Chem Int Ed Engl 54: 12398-403
Pubmed Article: 25908259

View in pdb database: 4RVT

Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma.
Tintori C., Fallacara A.L., Radi M., Zamperini C., Dreassi E., Crespan E., Maga G., Schenone S., Musumeci F., Brullo C., Richters A., Gasparrini F., Angelucci A., Festuccia C., Delle Monache S., Rauh D., Botta M.
(2015) J Med Chem 58: 347-61
Pubmed Article: 25469771

View in pdb database: 4O2P

Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Tziridis A., Rauh D., Neumann P., Kolenko P., Menzel A., Bräuer U., Ursel C., Steinmetzer P., Stürzebecher J., Schweinitz A., Steinmetzer T., Stubbs M.T.
(2014) Biol Chem 395: 891-903
Pubmed Article: 25003390

View in pdb database: 3PLB 3V13 3V12 3UY9 3UWI 3UUZ 3UQV 3UQO 3UPE 3UOP 3UNS 3UNQ 3Q00 3PYH 3PWC 3PWB 3PMJ 3PM3 3PLP 3PLK

Metabolically stable dibenzo[b,e]oxepin-11(6H)-ones as highly selective p38 MAP kinase inhibitors: optimizing anti-cytokine activity in human whole blood.
Baur B., Storch K., Martz K.E., Goettert M.I., Richters A., Rauh D., Laufer S.A.
(2013) J Med Chem 56: 8561-78
Pubmed Article: 24131218

View in pdb database: 4L8M

Structural characterization of the RLCK family member BSK8: a pseudokinase with an unprecedented architecture.
Grütter C., Sreeramulu S., Sessa G., Rauh D.
(2013) J Mol Biol 425: 4455-67
Pubmed Article: 23911552

View in pdb database: 4I92 4I93 4I94

De novo design of protein kinase inhibitors by in silico identification of hinge region-binding fragments.
Urich R., Wishart G., Kiczun M., Richters A., Tidten-Luksch N., Rauh D., Sherborne B., Wyatt P.G., Brenk R.
(2013) ACS Chem Biol 8: 1044-52
Pubmed Article: 23534475

View in pdb database: 4FIC

Dibenzosuberones as p38 mitogen-activated protein kinase inhibitors with low ATP competitiveness and outstanding whole blood activity.
Fischer S., Wentsch H.K., Mayer-Wrangowski S.C., Zimmermann M., Bauer S.M., Storch K., Niess R., Koeberle S.C., Grütter C., Boeckler F.M., Rauh D., Laufer S.A.
(2013) J Med Chem 56: 241-53
Pubmed Article: 23270382

View in pdb database: 3UVQ

Natural-product-derived fragments for fragment-based ligand discovery.
Over B., Wetzel S., Grütter C., Nakai Y., Renner S., Rauh D., Waldmann H.
(2013) Nat Chem 5: 21-8
Pubmed Article: 23247173

View in pdb database: 4EH2 4EHV 4EH9 4EH8 4EH7 4EH6 4EH5 4EH4 4EH3

Targeting the hinge glycine flip and the activation loop: novel approach to potent p38α inhibitors.
Martz K.E., Dorn A., Baur B., Schattel V., Goettert M.I., Mayer-Wrangowski S.C., Rauh D., Laufer S.A.
(2012) J Med Chem 55: 7862-74
Pubmed Article: 22897496

View in pdb database: 3UVP

Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38α kinase.
Getlik M., Simard J.R., Termathe M., Grütter C., Rabiller M., van Otterlo W.A., Rauh D.
(2012) PLoS One 7: e39713
Pubmed Article: 22768308

View in pdb database: 4DLI 4DLJ

Targeting GSK3 from Ustilago maydis: type-II kinase inhibitors as potential antifungals.
Grütter C., Simard J.R., Mayer-Wrangowski S.C., Schreier P.H., Pérez-Martín J., Richters A., Getlik M., Gutbrod O., Braun C.A., Beck M.E., Rauh D.
(2012) ACS Chem Biol 7: 1257-67
Pubmed Article: 22545924

View in pdb database: 4W7W

Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor.
Koeberle S.C., Romir J., Fischer S., Koeberle A., Schattel V., Albrecht W., Grütter C., Werz O., Rauh D., Stehle T., Laufer S.A.
(2011) Nat Chem Biol 8: 141-3
Pubmed Article: 22198732

View in pdb database: 3QUE 3ZYA

Identification of Ustilago maydis Aurora kinase as a novel antifungal target.
Tückmantel S., Greul J.N., Janning P., Brockmeyer A., Grütter C., Simard J.R., Gutbrod O., Beck M.E., Tietjen K., Rauh D., Schreier P.H.
(2011) ACS Chem Biol 6: 926-33
Pubmed Article: 21671622

View in pdb database: 3QBN

Characterization of irreversible kinase inhibitors by directly detecting covalent bond formation: a tool for dissecting kinase drug resistance.
Klüter S., Simard J.R., Rode H.B., Grütter C., Pawar V., Raaijmakers H.C., Barf T.A., Rabiller M., van Otterlo W.A., Rauh D.
(2010) Chembiochem 11: 2557-66
Pubmed Article: 21080395

View in pdb database: 3LOK

Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations.
Simard J.R., Getlik M., Grütter C., Schneider R., Wulfert S., Rauh D.
(2010) J Am Chem Soc 132: 4152-60
Pubmed Article: 20201574

View in pdb database: 3HUB 3L8S 3HUC

Displacement assay for the detection of stabilizers of inactive kinase conformations.
Klüter S., Grütter C., Naqvi T., Rabiller M., Simard J.R., Pawar V., Getlik M., Rauh D.
(2010) J Med Chem 53: 357-67
Pubmed Article: 19928858

View in pdb database: 3HV3 3HV4 3HV5 3HV6 3HV7

High-throughput screening to identify inhibitors which stabilize inactive kinase conformations in p38alpha.
Simard J.R., Grütter C., Pawar V., Aust B., Wolf A., Rabiller M., Wulfert S., Robubi A., Klüter S., Ottmann C., Rauh D.
(2009) J Am Chem Soc 131: 18478-88
Pubmed Article: 19950957

View in pdb database: 3IW5 3IW6 3IW7 3IW8

Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
Simard J.R., Getlik M., Grütter C., Pawar V., Wulfert S., Rabiller M., Rauh D.
(2009) J Am Chem Soc 131: 13286-96
Pubmed Article: 19572644

View in pdb database: 3GCP 3GCQ 3GCS 3GCU 3GCV

Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc.
Getlik M., Grütter C., Simard J.R., Klüter S., Rabiller M., Rode H.B., Robubi A., Rauh D.
(2009) J Med Chem 52: 3915-26
Pubmed Article: 19462975

View in pdb database: 3F3V 3G5D 3F3W

A new screening assay for allosteric inhibitors of cSrc.
Simard J.R., Klüter S., Grütter C., Getlik M., Rabiller M., Rode H.B., Rauh D.
(2009) Nat Chem Biol 5: 394-6
Pubmed Article: 19396179

View in pdb database: 3F3T 3F3U

Human carbonyl reductase 1 is an S-nitrosoglutathione reductase.
Bateman R.L., Rauh D., Tavshanjian B., Shokat K.M.
(2008) J Biol Chem 283: 35756-62
Pubmed Article: 18826943

View in pdb database: 3BHI 3BHJ 3BHM

Biochemical and structural analysis of substrate promiscuity in plant Mg2+-dependent O-methyltransferases.
Kopycki J.G., Rauh D., Chumanevich A.A., Neumann P., Vogt T., Stubbs M.T.
(2008) J Mol Biol 378: 154-64
Pubmed Article: 18342334

View in pdb database: 3C3Y

Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Michalczyk A., Klüter S., Rode H.B., Simard J.R., Grütter C., Rabiller M., Rauh D.
(2008) Bioorg Med Chem 16: 3482-8
Pubmed Article: 18316192

View in pdb database: 2QI8 2QQ7 2QLQ

Glutathione traps formaldehyde by formation of a bicyclo[4.4.1]undecane adduct.
Bateman R., Rauh D., Shokat K.M.
(2007) Org Biomol Chem 5: 3363-7
Pubmed Article: 17912391

View in pdb database: 2PFG

Structure-guided development of affinity probes for tyrosine kinases using chemical genetics.
Blair J.A., Rauh D., Kung C., Yun C.H., Fan Q.W., Rode H., Zhang C., Eck M.J., Weiss W.A., Shokat K.M.
(2007) Nat Chem Biol 3: 229-38
Pubmed Article: 17334377

View in pdb database: 2HWO 2J5F 2J5E 2HWP

Structure and properties of a re-engineered homeodomain protein-DNA interface.
Simon M.D., Feldman M.E., Rauh D., Maris A.E., Wemmer D.E., Shokat K.M.
(2006) ACS Chem Biol 1: 755-60
Pubmed Article: 17240973

View in pdb database: 2HOS 2HOT

An unbiased cell morphology-based screen for new, biologically active small molecules.
Tanaka M., Bateman R., Rauh D., Vaisberg E., Ramachandani S., Zhang C., Hansen K.C., Burlingame A.L., Trautman J.K., Shokat K.M., Adams C.L.
(2005) PLoS Biol 3: e128
Pubmed Article: 15799708

View in pdb database: 1WMA

Understanding protein-ligand interactions: the price of protein flexibility.
Rauh D., Klebe G., Stubbs M.T.
(2004) J Mol Biol 335: 1325-41
Pubmed Article: 14729347

View in pdb database: 1V2J 1V2K 1V2L 1V2M 1V2N 1V2O 1V2P 1V2Q 1V2R 1V2S 1V2T 1V2U 1V2V 1V2W