cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc10gglj
title: CCDC 937427: Experimental Crystal Structure Determination

description: Related Article: K. Durka, T. Kliś, J. Serwatowski|2014|Acta Crystallogr.,Sect.E:Struct.Rep.Online|70|o1259|doi:10.1107/S1600536814024519
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/cc13p3tq
title: CCDC 1033193: Experimental Crystal Structure Determination

description: Related Article: Avijit Kumar Das, Shyamaprosad Goswami, Ching Kheng Quah, Hoong-Kun Fun|2015|New J.Chem.|39|5669|doi:10.1039/C5NJ00689A
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/cc1332cn
title: CCDC 1015850: Experimental Crystal Structure Determination

description: Related Article: Alexander Witt, Frank W. Heinemann, Marat M. Khusniyarov|2015|Chemical Science|6|4599|doi:10.1039/C5SC00130G
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/cc1332dp
title: CCDC 1015851: Experimental Crystal Structure Determination

description: Related Article: Alexander Witt, Frank W. Heinemann, Marat M. Khusniyarov|2015|Chemical Science|6|4599|doi:10.1039/C5SC00130G
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/cc1332fq
title: CCDC 1015852: Experimental Crystal Structure Determination

description: Related Article: Alexander Witt, Frank W. Heinemann, Marat M. Khusniyarov|2015|Chemical Science|6|4599|doi:10.1039/C5SC00130G
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/cc13955r
title: CCDC 1021703: Experimental Crystal Structure Determination

description: Related Article: N. K. Beyeh, F. Pan, A. Valkonen, K. Rissanen|2015|CrystEngComm|17|1182|doi:10.1039/C4CE01927J
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/cc13956s
title: CCDC 1021704: Experimental Crystal Structure Determination

description: Related Article: N. K. Beyeh, F. Pan, A. Valkonen, K. Rissanen|2015|CrystEngComm|17|1182|doi:10.1039/C4CE01927J
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/cc13957t
title: CCDC 1021705: Experimental Crystal Structure Determination

description: Related Article: N. K. Beyeh, F. Pan, A. Valkonen, K. Rissanen|2015|CrystEngComm|17|1182|doi:10.1039/C4CE01927J
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/cc13958v
title: CCDC 1021706: Experimental Crystal Structure Determination

description: Related Article: N. K. Beyeh, F. Pan, A. Valkonen, K. Rissanen|2015|CrystEngComm|17|1182|doi:10.1039/C4CE01927J
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/cc13959w
title: CCDC 1021707: Experimental Crystal Structure Determination

description: Related Article: N. K. Beyeh, F. Pan, A. Valkonen, K. Rissanen|2015|CrystEngComm|17|1182|doi:10.1039/C4CE01927J
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/cc1395bx
title: CCDC 1021708: Experimental Crystal Structure Determination

description: Related Article: N. K. Beyeh, F. Pan, A. Valkonen, K. Rissanen|2015|CrystEngComm|17|1182|doi:10.1039/C4CE01927J
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/cc13p734
title: CCDC 1033295: Experimental Crystal Structure Determination

description: Related Article: Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, Alessandra Botter, Jesús Castro|2015|Dalton Trans.|44|3439|doi:10.1039/C4DT03464C
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/cc13p7jk
title: CCDC 1033308: Experimental Crystal Structure Determination

description: Related Article: Charlotte Mallet, Chady Moussallem, Alexandre Faurie, Magali Allain, Frédéric Gohier, William G. Skene, Pierre Frère|2015|Chem.-Eur.J.|21|7944|doi:10.1002/chem.201500023
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/cc13p835
title: CCDC 1033326: Experimental Crystal Structure Determination

description: Related Article: Charlotte Mallet, Chady Moussallem, Alexandre Faurie, Magali Allain, Frédéric Gohier, William G. Skene, Pierre Frère|2015|Chem.-Eur.J.|21|7944|doi:10.1002/chem.201500023
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/cc13p846
title: CCDC 1033327: Experimental Crystal Structure Determination

description: Related Article: Charlotte Mallet, Chady Moussallem, Alexandre Faurie, Magali Allain, Frédéric Gohier, William G. Skene, Pierre Frère|2015|Chem.-Eur.J.|21|7944|doi:10.1002/chem.201500023
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.cc13p7lm
title: CCDC 1033310: Experimental Crystal Structure Determination

description: Related Article: Alexandre Faurie, Charlotte Mallet, Magali Allain, W. G. Skene, Pierre Frère|2016|New J.Chem.|40|6728|doi:10.1039/C5NJ03561A
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.cc13p3vr
title: CCDC 1033194: Experimental Crystal Structure Determination

description: Related Article: H. Jude Leonard Hilary, P. Dhamodharan, D. Manimaran, G. Mariappan, R. Aarthi, G. Vijayakumar, D. Rajeswari|2025|J.Mol.Struct.|1320|139608|doi:10.1016/j.molstruc.2024.139608
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.cc13p857
title: CCDC 1033328: Experimental Crystal Structure Determination

description: Related Article: Alexandre Faurie, Charlotte Mallet, Magali Allain, W. G. Skene, Pierre Frère|2016|New J.Chem.|40|6728|doi:10.1039/C5NJ03561A
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/cc13p802
title: CCDC 1033323: Experimental Crystal Structure Determination

description: Related Article: E. Hennings, H. Schmidt, W. Voigt|2014|Acta Crystallogr.,Sect.E:Struct.Rep.Online|70|489|doi:10.1107/S1600536814024532
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/ccr3948
title: CCDC 688359: Experimental Crystal Structure Determination

description: Related Article: Sadia Nazir, Muhammad Abid Rashid, Muhammad Arif, Antonio Romerosa, Adrian C. Whitwood|2015|Inorg.Chim.Acta|427|198|doi:10.1016/j.ica.2014.12.020
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/cc13p813
title: CCDC 1033324: Experimental Crystal Structure Determination

description: Related Article: E. Hennings, H. Schmidt, W. Voigt|2014|Acta Crystallogr.,Sect.E:Struct.Rep.Online|70|489|doi:10.1107/S1600536814024532
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.cc13p3ws
title: CCDC 1033195: Experimental Crystal Structure Determination

description: Related Article: P. Muthuraja, M. Sethuram, T. Shanmugavadivu, M. Dhandapani|2016|J.Mol.Struct.|1122|146|doi:10.1016/j.molstruc.2016.05.083
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/cc13p868
title: CCDC 1033329: Experimental Crystal Structure Determination

description: Related Article: C.-Y. Lin, J. C. Fettinger, N. F. Chilton, A. Formanuik, F. Grandjean, G. J. Long, P. P. Power|2015|Chem.Commun.|51|13275|doi:10.1039/C5CC05166E
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/cc13p879
title: CCDC 1033330: Experimental Crystal Structure Determination

description: Related Article: C.-Y. Lin, J. C. Fettinger, N. F. Chilton, A. Formanuik, F. Grandjean, G. J. Long, P. P. Power|2015|Chem.Commun.|51|13275|doi:10.1039/C5CC05166E
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/cc13p3xt
title: CCDC 1033196: Experimental Crystal Structure Determination

description: Related Article: Imtiaz Khan, Syeda Mahwish Bakht, Aliya Ibrar, Saba Abbas, Shahid Hameed, Jonathan M. White, Usman Ali Rana, Sumera Zaib, Mohammad Shahid, Jamshed Iqbal|2015|RSC Advances|5|21249|doi:10.1039/C5RA00906E
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/cc13p3yv
title: CCDC 1033197: Experimental Crystal Structure Determination

description: Related Article: Imtiaz Khan, Syeda Mahwish Bakht, Aliya Ibrar, Saba Abbas, Shahid Hameed, Jonathan M. White, Usman Ali Rana, Sumera Zaib, Mohammad Shahid, Jamshed Iqbal|2015|RSC Advances|5|21249|doi:10.1039/C5RA00906E
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/cc13p824
title: CCDC 1033325: Experimental Crystal Structure Determination

description: Related Article: Z.-F. Li, Y.-C. Zhang, X.-Q. Hu, C.-X. Wang|2014|Acta Crystallogr.,Sect.E:Struct.Rep.Online|70|m399|doi:10.1107/S1600536814024544
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.cc13p88b
title: CCDC 1033331: Experimental Crystal Structure Determination

description: Related Article: Arghya Basu, Motoki Kitamura, Shigeki Mori, Masatoshi Ishida, Yongshu Xie, Hiroyuki Furuta|2015|J.Porphyrins Phthalocyanines|19|361|doi:10.1142/S1088424615500212
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.cc13p89c
title: CCDC 1033332: Experimental Crystal Structure Determination

description: Related Article: Arghya Basu, Motoki Kitamura, Shigeki Mori, Masatoshi Ishida, Yongshu Xie, Hiroyuki Furuta|2015|J.Porphyrins Phthalocyanines|19|361|doi:10.1142/S1088424615500212
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/cc13p8hk
title: CCDC 1033338: Experimental Crystal Structure Determination

description: Related Article: Fengqin Wang, Caifu Dong, Chengmiao Wang, Zongchao Yu, Shukun Guo, Zechuan Wang, Yongnan Zhao, Guodong Li|2015|New J.Chem.|39|4437|doi:10.1039/C4NJ02356K
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.cc13p8bd
title: CCDC 1033333: Experimental Crystal Structure Determination

description: Related Article: Arghya Basu, Motoki Kitamura, Shigeki Mori, Masatoshi Ishida, Yongshu Xie, Hiroyuki Furuta|2015|J.Porphyrins Phthalocyanines|19|361|doi:10.1142/S1088424615500212
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/cc13p40y
title: CCDC 1033199: Experimental Crystal Structure Determination

description: Related Article: Jun Zhao, Wen-Wen Dong, Ya-Pan Wu, Ye-Nan Wang, Chao Wang, Dong-Sheng Li, Qi-Chun Zhang|2015|J.Mater.Chem.A|3|6962|doi:10.1039/C4TA06537A
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/cc13p41z
title: CCDC 1033200: Experimental Crystal Structure Determination

description: Related Article: Jun Zhao, Wen-Wen Dong, Ya-Pan Wu, Ye-Nan Wang, Chao Wang, Dong-Sheng Li, Qi-Chun Zhang|2015|J.Mater.Chem.A|3|6962|doi:10.1039/C4TA06537A
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: 10.5281/zenodo.17418908
title: Loop Plasticity Drives Paralog-Specific Recognition in BET ET Domains

description: Dataset corresponding to the manuscript Loop Plasticity Drives Paralog-Specific Recognition in BET ET Domains.

The bromodomain and extraterminal domain (BET) family of proteins recognizes diverse peptide motifs through their conserved ET domains, yet exhibits paralog-specific binding preferences. In this study, we use extensive molecular dynamics simulations to investigate how known peptide epitopes binders interacts with the ET domain of the paralogs BRD3 and BRD4.

Data content in the .zip files:



Molecular Dynamic trajectories (dry): Contains the concatenated triplicates for the 14 systems initially studied, saved each 15 frames for storage purposes, in .xtc format.

Representative structures: Includes .pdb files that correspond to centroids obtained by PCA-based clustering analysis for the six systems under detail study. Namely, BRD3-ET and BRD4-ET in their unboud forms and in their bounded forms with TP and NSD3 peptide.
DOI: 10.5281/zenodo.17418909
title: Loop Plasticity Drives Paralog-Specific Recognition in BET ET Domains

description: Dataset corresponding to the manuscript Loop Plasticity Drives Paralog-Specific Recognition in BET ET Domains.

The bromodomain and extraterminal domain (BET) family of proteins recognizes diverse peptide motifs through their conserved ET domains, yet exhibits paralog-specific binding preferences. In this study, we use extensive molecular dynamics simulations to investigate how known peptide epitopes binders interacts with the ET domain of the paralogs BRD3 and BRD4.

Data content in the .zip files:



Molecular Dynamic trajectories (dry): Contains the concatenated triplicates for the 14 systems initially studied, saved each 15 frames for storage purposes, in .xtc format.

Representative structures: Includes .pdb files that correspond to centroids obtained by PCA-based clustering analysis for the six systems under detail study. Namely, BRD3-ET and BRD4-ET in their unboud forms and in their bounded forms with TP and NSD3 peptide.
DOI: 10.5517/cc13p420
title: CCDC 1033201: Experimental Crystal Structure Determination

description: Related Article: Fumiya Hirakawa ,  Hitomi Ichikawa ,  Shintaro Ishida ,  and Takeaki Iwamoto|2015|Organometallics|34|2714|doi:10.1021/acs.organomet.5b00323
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/cc13p431
title: CCDC 1033202: Experimental Crystal Structure Determination

description: Related Article: Fumiya Hirakawa ,  Hitomi Ichikawa ,  Shintaro Ishida ,  and Takeaki Iwamoto|2015|Organometallics|34|2714|doi:10.1021/acs.organomet.5b00323
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.