=========== HEADER =========== Readme.txt for [dataset title]________________________________ Item Handle: [to be added after record is created] Documentation written on 2026-04-23 By Corey Barber, Heather Coates, Updated , by ________________________ =========== SUGGESTED DATA CITATION =========== Please cite this data in the references for any publication which uses it. Kimble-Hill, A. C., Biak, R. C., Zathang, S., Ray, B. D., Petrache, H. I. (2026). Nanopeptide based on Amot80 AEKEYEGSE, KKQVYVDKV, LEGCYEKVA, SSASYQPVP, VSEAYENLV [Data set]. IU Indianapolis University Library. Author, A. A., & Author, B.B. (Year). Title of data set (Version #) [Data set]. Publisher Name. DOI or URL. =========== PRIMARY STUDY INFORMATION =========== ACKNOWLEDGEMENTS Project title: Nanopeptide based on Amot80 AEKEYEGSE Funding agency: Award Number: Award Period: Investigator Name: Ann C. Kimble-Hill Investigator Institution: Indiana University Indianapolis Investigator Address: 635 Barnhill Dr, Indianapolis, IN 46202 Investigator Email: ankimble@iu.edu Investigator Role (related to this dataset): PI Investigator ID (ORCID): https://orcid.org/0000-0001-9575-5454 Investigator Name: Roger C. Biak Investigator Institution: Indiana University Indianapolis Investigator Address: 402 N. Blackford St. Indianapolis, IN 46202 Investigator Email: rogerbiak@yahoo.com Investigator Role (related to this dataset): data analysis, data visualization Investigator ID (ORCID): N/A Investigator Name: Suitintial Zathang Investigator Institution: Indiana University Indianapolis Investigator Address: 402 N. Blackford St. Indianapolis, IN 46202 Investigator Email: suitintial2@gmail.com Investigator Role (related to this dataset): data collection, data processing/cleaning, data analysis, data visualization Investigator ID (ORCID): N/A Investigator Name: Bruce D. Ray Investigator Institution: Indiana University Indianapolis Investigator Address: 402 N. Blackford St. Indianapolis, IN 46202 Investigator Email: bray@iu.edu Investigator Role (related to this dataset): supervision, data collection, data processing/cleaning, data analysis, data visualization, & lab manager Investigator ID (ORCID): https://orcid.org/0000-0002-7663-2333 Investigator Name: Horia I. Petrache Investigator Institution: Indiana University Indianapolis Investigator Address: 402 N. Blackford St. Indianapolis, IN 46202 Investigator Email: hpetrach@iu.edu Investigator Role (related to this dataset): Co-PI Investigator ID (ORCID): https://orcid.org/0000-0003-4363-9456 DATE(S) of DATA COLLECTION 20150718 to 20150720 INSTRUMENT INFORMATION Instrument information: Varian Inova 500 NMR spectrometer Instrument affiliation Indiana University Indianapolis Physics Department Instrument location Indianapolis, Indiana FILE INFORMATION *.pdb files can be opened and worked with any of the following applications: PyMOL: Highly recommended for visualization, featuring an open-source version. VMD (Visual Molecular Dynamics): Used for rendering, capable of downloading PDB files directly. Swiss-PDBViewer: A specialized application for analyzing protein structures. UCSF ChimeraX: An advanced, free, and widely used tool for molecular modeling, visualization, and analysis. It is cross-platform, running on Windows, Mac OS X, and Linux/Unix systems. Mol* (Molstar): The default 3D viewer for the RCSB PDB website, offering fast and interactive visualization directly in the browser. iCn3D: A National Institutes of Health tool that runs in browsers, allowing for specialized viewing of 3D, 2D, and 1D data. Jmol: A free, open source molecule viewer for students, educators, and researchers in chemistry and biochemistry. It is cross-platform, running on Windows, Mac OS X, and Linux/Unix systems. *.nef files can be opened and worked with any of the following applications: CCPN Analysis 3.2.2, open source NMR spectroscopy software that runs on Windows, Mac OS X, and Linux/Unix systems. NMRFAM-SPARKY, open source software from National Magnetic Resonance Facility, University of Wisconsin, Madison that runs on Windows, Mac OS X, and Linux/Unix systems. *.par and *.spc files are linked together and can only be opened with CCPN Analysis 3.2.2, open source NMR spectroscopy software that runs on Windows, Mac OS X, and Linux/Unix systems. When referring to membrane docking results, cite the Orientations of Proteins in Membranes (OPM) database and refer to: Lomize MA, Pogozheva ID, Joo H., Mosberg HI, Lomize AL (2012) OPM database and PPM web server: resources for positioning of proteins in membranes. Nucleic Acids Res. 40 (Database issue), D370-D376. For an explanation of our method please refer to: Lomize AL, Todd SC, Pogozheva ID. (2022) Spatial arrangement of proteins in planar and curved membranes by PPM 3.0. Protein Sci. 31: 930-946. When referring to results from the ROSIE ligand docking, cite the following articles: 1) Deluca, S., Khar, K., Meiler, J. (2015). Fully Flexible Docking of Medium Sized Ligand Libraries with RosettaLigand. PLoS ONE 10(7): e0132508. doi:10.1371/journal.pone.0132508. 2) Combs, S. A., Deluca, S. L., DeLuca, S. H., Lemmon, G. H., Nannemann, D. P., Nguyen, E. D., et al. (2013). Small-molecule ligand docking into comparative models with Rosetta. Nature Protocols, 8(7), 1277–1298. doi:10.1038/nprot.2013.074. 3) BCL conformer generation: Kothiwale, S., Mendenhall, J.L., Meiler, J. (2015) BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library. J. Cheminform., 7, 47. doi:10.1186/s13321-015-0095-1. 4) Lyskov S, Chou FC, Conchúir SÓ, Der BS, Drew K, Kuroda D, Xu J, Weitzner BD, Renfrew PD, Sripakdeevong P, Borgo B, Havranek JJ, Kuhlman B, Kortemme T, Bonneau R, Gray JJ, Das R., "Serverification of Molecular Modeling Applications: The Rosetta Online Server That Includes Everyone (ROSIE)". PLoS One. 2013 May 22;8(5):e63906. doi: 10.1371/journal.pone.0063906. When referring to results from Alphafold, cite the following paper: Fleming, J., Magana, P., Nair, S., Tsenkov, M., Bertoni, D., Pidruchna, I., Afonso, M.Q.L., Midlik, A., Paramval, U., Žídek, A. and Laydon, A., 2025. AlphaFold protein structure database and 3D-Beacons: new data and capabilities. Journal of Molecular Biology, 437(15), p.168967. dot: 10.1016/j.jmb.2025.168967. Files Included in the AEKEYEGSE.zip folder: AEKEYEGSE-water.nef AEKEYEGSE_water.pdb Alphafold structure excised from AF-Q4VCS5-F1-model (Protein Angiomotin, Gene AMOT, Source organism Homo sapiens, UniProt Q4VCS5): AEKEYEGSE alphafold model.pdb In AEKEYEGSE_azara spectrum (*.spc) and parameter files (*.par) as follows: AEKEYEGSE-cosy-07-20-2015.par AEKEYEGSE-cosy-07-20-2015.spc AEKEYEGSE-dqcosy-07-19-2015.par AEKEYEGSE-dqcosy-07-19-2015.spc AEKEYEGSE-roesy-07-18-2015.par AEKEYEGSE-roesy-07-18-2015.spc AEKEYEGSE-tocsy-07-18-2015.par AEKEYEGSE-tocsy-07-18-2015.spc PDB files from OPM PPM 3.0 modeling as follows where lipid membrane included 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), lysosome, Endoplasmic reticulum membrane (ER), Golgi apparatus (Golgi), Mitochondrial outer membrane (OuterMito), Eukaryotic plasma membranes (PM): OPM PPM membrane compositions.pdf AEKEYEGSE_DMPC docked PPM report.PDF AEKEYEGSE_DMPC docked.pdb AEKEYEGSE_DOPC docked PPM report.pdf AEKEYEGSE_DOPC docked.pdb AEKEYEGSE_Endosome docked PPM report.pdf AEKEYEGSE_Endosome docked.pdb AEKEYEGSE_ER docked PPM report.pdf AEKEYEGSE_ER docked.pdb AEKEYEGSE_Golgi docked PPM report.pdf AEKEYEGSE_Golgi docked.pdb AEKEYEGSE_lysosome docked PPM report.pdf AEKEYEGSE_lysosome docked.pdb AEKEYEGSE_OuterMito docking PPM report.pdf AEKEYEGSE_OuterMito docking.pdb AEKEYEGSE_PM docking PPM report.pdf AEKEYEGSE_PM docking.pdb Top 5 PDB files from Rosie Ligand Dock modeling of lipid head groups as follows including Phosphatidylinositol 3-phosphate (PI3P), Phosphatidylinositol 4-phosphate (PI4P), Phosphatidylinositol (3,4)-bisphosphate (PI3_4P2), Phosphatidylinositol (3,5)-bisphosphate (PI3_5P2), Phosphatidylinositol (4,5)-bisphosphate (PI4_5P2), and Phosphatidylinositol (3,4,5)-trisphosphate (PIP3): AEKEYEGSE ethanolamine Rosie Ligand Dock 0012.pdb.bz2 AEKEYEGSE ethanolamine Rosie Ligand Dock 0016.pdb.bz2 AEKEYEGSE ethanolamine Rosie Ligand Dock 0019.pdb.bz2 AEKEYEGSE ethanolamine Rosie Ligand Dock 00191.pdb.bz2 AEKEYEGSE ethanolamine Rosie Ligand Dock 0029.pdb.bz2 AEKEYEGSE inositol Rosie Ligand Dock 0029.pdb.bz2 AEKEYEGSE inositol Rosie Ligand Dock 0035.pdb.bz2 AEKEYEGSE inositol Rosie Ligand Dock 0039.pdb.bz2 AEKEYEGSE inositol Rosie Ligand Dock 0041.pdb.bz2 AEKEYEGSE inositol Rosie Ligand Dock 0049.pdb.bz2 AEKEYEGSE PI3_4P2 Rosie Ligand Dock 0039.pdb.bz2 AEKEYEGSE PI3_4P2 Rosie Ligand Dock 0044.pdb.bz2 AEKEYEGSE PI3_4P2 Rosie Ligand Dock 0047.pdb.bz2 AEKEYEGSE PI3_4P2 Rosie Ligand Dock 0067.pdb.bz2 AEKEYEGSE PI3_4P2 Rosie Ligand Dock 0099.pdb.bz2 AEKEYEGSE PI3_5P2 Rosie Ligand Dock 0046.pdb.bz2 AEKEYEGSE PI3_5P2 Rosie Ligand Dock 0048.pdb.bz2 AEKEYEGSE PI3_5P2 Rosie Ligand Dock 0049.pdb.bz2 AEKEYEGSE PI3_5P2 Rosie Ligand Dock 0059.pdb.bz2 AEKEYEGSE PI3_5P2 Rosie Ligand Dock 0066.pdb.bz2 AEKEYEGSE PI4P Rosie Ligand Dock 0049.pdb.bz2 AEKEYEGSE PI4P Rosie Ligand Dock 0080.pdb.bz2 AEKEYEGSE PI4P Rosie Ligand Dock 0081.pdb.bz2 AEKEYEGSE PI4P Rosie Ligand Dock 0096.pdb.bz2 AEKEYEGSE PIP3 Rosie Ligand Dock 0059.pdb.bz2 AEKEYEGSE PIP3 Rosie Ligand Dock 0059.pdb1.bz2 AEKEYEGSE PIP3 Rosie Ligand Dock 0060.pdb.bz2 AEKEYEGSE PIP3 Rosie Ligand Dock 0062.pdb.bz2 AEKEYEGSE PIP3 Rosie Ligand Dock 0064.pdb.bz2 ACCESS & SHARING Links to thesis, dissertation, reports, or publications that cite or use the data (include DOI): Links/relationships to other data files/sets: =========== CREDITS =========== Template provided by Indiana University UITS Research Storage, Indiana University Bloomington Libraries, IUPUI University Library