cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.1346667
title: Structural Dynamics Of The E6Ap/Ube3A-E6-P53 Enzyme-Substrate Complex

description: Deregulation of the ubiquitin ligase E6AP is causally linked to the development of human disease, including cervical cancer. In complex with the E6 oncoprotein of human papillomaviruses, E6AP targets the tumor suppressor p53 for degradation, thereby contributing to carcinogenesis. Moreover, E6 acts as a potent activator of E6AP by a yet unknown mechanism. However, structural information explaining how the E6AP-E6-p53 enzyme-substrate complex is assembled, and how E6 stimulates E6AP, is largely missing. We therefore developed and applied different approaches in structural mass spectrometry to show that binding of E6 induces conformational rearrangements in E6AP, which result in the positioning of E6 and p53 in the immediate vicinity of the catalytic centre of E6AP. Our data provides structural and functional insights into the dynamics of the full-length E6AP-E6-p53 enzyme-substrate complex and reveals how E6 can both stimulate the ubiquitin ligase activity of E6AP and facilitate the transfer of ubiquitin from E6AP onto p53.
DOI: 10.5281/zenodo.1346675
title: Structural Dynamics Of The E6Ap/Ube3A-E6-P53 Enzyme-Substrate Complex

description: Deregulation of the ubiquitin ligase E6AP is causally linked to the development of human disease, including cervical cancer. In complex with the E6 oncoprotein of human papillomaviruses, E6AP targets the tumor suppressor p53 for degradation, thereby contributing to carcinogenesis. Moreover, E6 acts as a potent activator of E6AP by a yet unknown mechanism. However, structural information explaining how the E6AP-E6-p53 enzyme-substrate complex is assembled, and how E6 stimulates E6AP, is largely missing. We therefore developed and applied different approaches in structural mass spectrometry to show that binding of E6 induces conformational rearrangements in E6AP, which result in the positioning of E6 and p53 in the immediate vicinity of the catalytic centre of E6AP. Our data provides structural and functional insights into the dynamics of the full-length E6AP-E6-p53 enzyme-substrate complex and reveals how E6 can both stimulate the ubiquitin ligase activity of E6AP and facilitate the transfer of ubiquitin from E6AP onto p53.
DOI: 10.5517/ccdc.csd.cc1mwybs
title: CCDC 1516406: Experimental Crystal Structure Determination

description: Related Article: Christopher D. Stewart, Hadi Arman, Brenda Benavides, Ghezai T. Musie|2018|New J.Chem.|42|15088|doi:10.1039/C8NJ01886C
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1p2687
title: CCDC 1551248: Experimental Crystal Structure Determination

description: Related Article: Jhen-Kuei Yu, Han-Wei Chien, Yi-Jung Lin, Praneeth Karanam, Yu-Heng Chen, Wenwei Lin|2018|Chem.Commun.|54|9921|doi:10.1039/C8CC05693E
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1p2698
title: CCDC 1551249: Experimental Crystal Structure Determination

description: Related Article: Jhen-Kuei Yu, Han-Wei Chien, Yi-Jung Lin, Praneeth Karanam, Yu-Heng Chen, Wenwei Lin|2018|Chem.Commun.|54|9921|doi:10.1039/C8CC05693E
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zwjp2
title: CCDC 1843715: Experimental Crystal Structure Determination

description: Related Article: Evanta Kabir, Dhruti Patel, Kevin Clark, Thomas S. Teets|2018|Inorg.Chem.|57|10906|doi:10.1021/acs.inorgchem.8b01543
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zwjr4
title: CCDC 1843717: Experimental Crystal Structure Determination

description: Related Article: Evanta Kabir, Dhruti Patel, Kevin Clark, Thomas S. Teets|2018|Inorg.Chem.|57|10906|doi:10.1021/acs.inorgchem.8b01543
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zwjs5
title: CCDC 1843718: Experimental Crystal Structure Determination

description: Related Article: Evanta Kabir, Dhruti Patel, Kevin Clark, Thomas S. Teets|2018|Inorg.Chem.|57|10906|doi:10.1021/acs.inorgchem.8b01543
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zwjt6
title: CCDC 1843719: Experimental Crystal Structure Determination

description: Related Article: Evanta Kabir, Dhruti Patel, Kevin Clark, Thomas S. Teets|2018|Inorg.Chem.|57|10906|doi:10.1021/acs.inorgchem.8b01543
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zwjv7
title: CCDC 1843720: Experimental Crystal Structure Determination

description: Related Article: Evanta Kabir, Dhruti Patel, Kevin Clark, Thomas S. Teets|2018|Inorg.Chem.|57|10906|doi:10.1021/acs.inorgchem.8b01543
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zwjw8
title: CCDC 1843721: Experimental Crystal Structure Determination

description: Related Article: Evanta Kabir, Dhruti Patel, Kevin Clark, Thomas S. Teets|2018|Inorg.Chem.|57|10906|doi:10.1021/acs.inorgchem.8b01543
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zyb5f
title: CCDC 1845435: Experimental Crystal Structure Determination

description: Related Article: Dide G. A. Verhoeven, Hidde A. Negenman, Alessio F. Orsino, Martin Lutz, Marc-Etienne Moret|2018|Inorg.Chem.|57|10846|doi:10.1021/acs.inorgchem.8b01478
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zyb8j
title: CCDC 1845438: Experimental Crystal Structure Determination

description: Related Article: Dide G. A. Verhoeven, Hidde A. Negenman, Alessio F. Orsino, Martin Lutz, Marc-Etienne Moret|2018|Inorg.Chem.|57|10846|doi:10.1021/acs.inorgchem.8b01478
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc200s94
title: CCDC 1847795: Experimental Crystal Structure Determination

description: Related Article: Yu Zhang, Jeffrey L. Petersen, Carsten Milsmann|2018|Organometallics|37|4488|doi:10.1021/acs.organomet.8b00388
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc200sb5
title: CCDC 1847796: Experimental Crystal Structure Determination

description: Related Article: Yu Zhang, Jeffrey L. Petersen, Carsten Milsmann|2018|Organometallics|37|4488|doi:10.1021/acs.organomet.8b00388
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc20316d
title: CCDC 1849962: Experimental Crystal Structure Determination

description: Related Article: Marta Angoy, M. Victoria Jiménez, F. Javier Modrego, Luis A. Oro, Vincenzo Passarelli, Jesús J. Pérez-Torrente|2018|Organometallics|37|2778|doi:10.1021/acs.organomet.8b00430
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14457/mu.the.2015.281
title: Determinaats to utilization of cervical cancer screening among women aged 30-45 years in blantyre district malawi, a comparison of urban and rural ares
DOI: 10.5281/zenodo.1346072
title: Assessment Of Mutation Probabilities Of Kras G12 Missense Mutants And Their Long-Time Scale Dynamics By Atomistic Molecular Simulations And Markov State Modeling: Datasets.

description: Datasets related to the publication [1].<br>
Including:


	KRAS G12X mutations derived from COSMIC v.79 [http://cancer.sanger.ac.uk/cosmic/] (KRAS_G12X_mut_COSMICv79..xlsx)
	RMSFs (300-2000ns) of GDP-systems (300_2000rmsf_GDP_systems_RAW_AVG_SE.xlsx)
	RMSFs (300-2000ns) of GTP-systems (300_2000RMSF_GTP_systems_RAW_AVG_SE.xlsx)
	PyInteraph analysis data for salt-bridges and hydrophobic clusters (.dat files for each system in the PyInteraph_data.zip-file)
	Backbone trajectories for each system (residues 4-164; frames for every 1ns). Last number (e.g. _1) refers to the replica of the simulated system.
	backbone_4-164.gro/.pdb/.tpr -files (resid 4-164)  


<br>
[1] Pantsar T et al. Assessment of mutation probabilities of KRAS G12 missense mutants and their long-time scale dynamics by atomistic molecular simulations and Markov state modeling. <em>PLoS Comput Biol Submitted</em> (2018)
DOI: 10.5281/zenodo.1346073
title: Assessment Of Mutation Probabilities Of Kras G12 Missense Mutants And Their Long-Time Scale Dynamics By Atomistic Molecular Simulations And Markov State Modeling: Datasets.

description: Datasets related to the publication [1].<br>
Including:


	KRAS G12X mutations derived from COSMIC v.79 [http://cancer.sanger.ac.uk/cosmic/] (KRAS_G12X_mut_COSMICv79..xlsx)
	RMSFs (300-2000ns) of GDP-systems (300_2000rmsf_GDP_systems_RAW_AVG_SE.xlsx)
	RMSFs (300-2000ns) of GTP-systems (300_2000RMSF_GTP_systems_RAW_AVG_SE.xlsx)
	PyInteraph analysis data for salt-bridges and hydrophobic clusters (.dat files for each system in the PyInteraph_data.zip-file)
	Backbone trajectories for each system (residues 4-164; frames for every 1ns). Last number (e.g. _1) refers to the replica of the simulated system.
	backbone_4-164.gro/.pdb/.tpr -files (resid 4-164)  


<br>
[1] Pantsar T et al. Assessment of mutation probabilities of KRAS G12 missense mutants and their long-time scale dynamics by atomistic molecular simulations and Markov state modeling. <em>PLoS Comput Biol Submitted</em> (2018)
DOI: 10.5281/zenodo.1346078
title: Human Peroxisomal Coenzyme A Diphosphatase (Nudt7); A Target Enabling Package

description: In an effort to characterise the human NUDIX family SGC Oxford has expressed recombinant human NUDT7 as part of the SGC chemical probe programme and solved the first crystal structure of this enzyme. This enabled a crystallographic fragment screen which in conjunction with a separate covalent fragment approach yielded a first-in-class small molecule inhibitor of NUDT7 with activity in the single-digit micromolar range in a catalytic assay. This compound paves the way for chemical probe development and further functional exploration of NUDT7 in physiological and disease contexts.
DOI: 10.5517/ccdc.csd.cc1jcnfz
title: CCDC 1411381: Experimental Crystal Structure Determination

description: Related Article: Andrew C. Behrle, Alexander J. Myers, Andrew Kerridge, Justin R. Walensky|2018|Inorg.Chem.|57|10518|doi:10.1021/acs.inorgchem.8b00077
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1jcnj2
title: CCDC 1411384: Experimental Crystal Structure Determination

description: Related Article: Andrew C. Behrle, Alexander J. Myers, Andrew Kerridge, Justin R. Walensky|2018|Inorg.Chem.|57|10518|doi:10.1021/acs.inorgchem.8b00077
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1jcnk3
title: CCDC 1411385: Experimental Crystal Structure Determination

description: Related Article: Andrew C. Behrle, Alexander J. Myers, Andrew Kerridge, Justin R. Walensky|2018|Inorg.Chem.|57|10518|doi:10.1021/acs.inorgchem.8b00077
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1psffb
title: CCDC 1572612: Experimental Crystal Structure Determination

description: Related Article: Kai Yang, Xiaoze Bao, Ye Yao, Jingping Qu, Baomin Wang|2018|Org.Biomol.Chem.|16|6275|doi:10.1039/C8OB01645C
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1pvbyt
title: CCDC 1574457: Experimental Crystal Structure Determination

description: Related Article: Wei Guo, Shuang Du, Yulong Lin, Bo Lu, Caiqin Yang, Jing Wang, Yanli Zeng|2018|New J.Chem.|42|15068|doi:10.1039/C8NJ01576G
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1pvbzv
title: CCDC 1574458: Experimental Crystal Structure Determination

description: Related Article: Wei Guo, Shuang Du, Yulong Lin, Bo Lu, Caiqin Yang, Jing Wang, Yanli Zeng|2018|New J.Chem.|42|15068|doi:10.1039/C8NJ01576G
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1pvc0x
title: CCDC 1574459: Experimental Crystal Structure Determination

description: Related Article: Wei Guo, Shuang Du, Yulong Lin, Bo Lu, Caiqin Yang, Jing Wang, Yanli Zeng|2018|New J.Chem.|42|15068|doi:10.1039/C8NJ01576G
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1q4sqc
title: CCDC 1583533: Experimental Crystal Structure Determination

description: Related Article: Andrew C. Behrle, Alexander J. Myers, Andrew Kerridge, Justin R. Walensky|2018|Inorg.Chem.|57|10518|doi:10.1021/acs.inorgchem.8b00077
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zyb3c
title: CCDC 1845433: Experimental Crystal Structure Determination

description: Related Article: Dide G. A. Verhoeven, Hidde A. Negenman, Alessio F. Orsino, Martin Lutz, Marc-Etienne Moret|2018|Inorg.Chem.|57|10846|doi:10.1021/acs.inorgchem.8b01478
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zyb6g
title: CCDC 1845436: Experimental Crystal Structure Determination

description: Related Article: Dide G. A. Verhoeven, Hidde A. Negenman, Alessio F. Orsino, Martin Lutz, Marc-Etienne Moret|2018|Inorg.Chem.|57|10846|doi:10.1021/acs.inorgchem.8b01478
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zyb7h
title: CCDC 1845437: Experimental Crystal Structure Determination

description: Related Article: Dide G. A. Verhoeven, Hidde A. Negenman, Alessio F. Orsino, Martin Lutz, Marc-Etienne Moret|2018|Inorg.Chem.|57|10846|doi:10.1021/acs.inorgchem.8b01478
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc20317f
title: CCDC 1849963: Experimental Crystal Structure Determination

description: Related Article: Marta Angoy, M. Victoria Jiménez, F. Javier Modrego, Luis A. Oro, Vincenzo Passarelli, Jesús J. Pérez-Torrente|2018|Organometallics|37|2778|doi:10.1021/acs.organomet.8b00430
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2099d1
title: CCDC 1855982: Experimental Crystal Structure Determination

description: Related Article: Yao-Yue Fan, Yi-Li Sun, Bin Zhou, Jin-Xin Zhao, Li Sheng, Jing-Ya Li, Jian-Min Yue|2018|Org.Lett.|20|5435|doi:10.1021/acs.orglett.8b02340
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2099f2
title: CCDC 1855983: Experimental Crystal Structure Determination

description: Related Article: Yao-Yue Fan, Yi-Li Sun, Bin Zhou, Jin-Xin Zhao, Li Sheng, Jing-Ya Li, Jian-Min Yue|2018|Org.Lett.|20|5435|doi:10.1021/acs.orglett.8b02340
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zdfvn
title: CCDC 1829212: Experimental Crystal Structure Determination

description: Related Article: Laura Abad Galán, Alexandre N. Sobolev, Brian W. Skelton, Eli Zysman-Colman, Mark I. Ogden, Massimiliano Massi|2018|Dalton Trans.|47|12345|doi:10.1039/C8DT02499E
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.