cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1z56n0
title: CCDC 1822262: Experimental Crystal Structure Determination

description: Related Article: Xiang-Kai Yang, Miao-Ning Chang, Jo-Feng Hsing, Meng-Lun Wu, Chih-Tung Yang, Chih-Hsun Hsu, Jhy-Der Chen|2018|J.Mol.Struct.|1171|340|doi:10.1016/j.molstruc.2018.06.036
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.cc1z56p1
title: CCDC 1822263: Experimental Crystal Structure Determination

description: Related Article: Xiang-Kai Yang, Miao-Ning Chang, Jo-Feng Hsing, Meng-Lun Wu, Chih-Tung Yang, Chih-Hsun Hsu, Jhy-Der Chen|2018|J.Mol.Struct.|1171|340|doi:10.1016/j.molstruc.2018.06.036
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: 10.18169/papdeottx00755
title: Mechanically Operated Interrupting Devices with Arc Suppression
DOI: 10.18169/papdeottx00756
title: CargoMAN Easy
DOI: 10.18169/papdeottx00757
title: Stroemungsleitelemente in dem Bereich zwischen Abstroemung des Laufrades und Zustroemung zum Kuehler
DOI: 10.18169/papdeottx00758
title: Post Processing Fluid for Rapid Prototyping Samples
DOI: 10.18169/papdeottx00759
title: Hearing Aids with Monitoring Feature for Infant and Toddler
DOI: 10.18169/papdeottx00760
title: Mantelrohr mit Teilchenfalle fuer GIL oder GIS-Sammelschienen
DOI: 10.18169/papdeottx00761
title: Kontaktsystem fuer Vakuumschalter
DOI: 10.18169/papdeottx00762
title: Dreistufiger Schaltkontakt
DOI: 10.18169/papdeottx00763
title: Spannungswandler mit asymmetrischen Anschlussflansch
DOI: 10.18169/papdeottx00764
title: Kombinierter Anbau fuer Filtermaterial, Sekundaeranschluss und Berstanbau
DOI: 10.5517/ccdc.csd.cc1ysc25
title: CCDC 1810867: Experimental Crystal Structure Determination

description: Related Article: Xian-Sheng Ke,  Yongseok Hong,  Vincent M. Lynch,  Dongho Kim,  Jonathan L. Sessler|2018|J.Am.Chem.Soc.|140|7579|doi:10.1021/jacs.8b02718
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.cc1z56q2
title: CCDC 1822264: Experimental Crystal Structure Determination

description: Related Article: Xiang-Kai Yang, Miao-Ning Chang, Jo-Feng Hsing, Meng-Lun Wu, Chih-Tung Yang, Chih-Hsun Hsu, Jhy-Der Chen|2018|J.Mol.Struct.|1171|340|doi:10.1016/j.molstruc.2018.06.036
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.cc1z56r3
title: CCDC 1822265: Experimental Crystal Structure Determination

description: Related Article: Xiang-Kai Yang, Miao-Ning Chang, Jo-Feng Hsing, Meng-Lun Wu, Chih-Tung Yang, Chih-Hsun Hsu, Jhy-Der Chen|2018|J.Mol.Struct.|1171|340|doi:10.1016/j.molstruc.2018.06.036
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.cc1z56s4
title: CCDC 1822266: Experimental Crystal Structure Determination

description: Related Article: Xiang-Kai Yang, Miao-Ning Chang, Jo-Feng Hsing, Meng-Lun Wu, Chih-Tung Yang, Chih-Hsun Hsu, Jhy-Der Chen|2018|J.Mol.Struct.|1171|340|doi:10.1016/j.molstruc.2018.06.036
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.cc1z9nqn
title: CCDC 1826542: Experimental Crystal Structure Determination

description: Related Article: Nicolay N. Golovnev, Maxim S. Molokeev, Irina V. Sterkhova, Maxim K. Lesnikov|2018|J.Mol.Struct.|1171|488|doi:10.1016/j.molstruc.2018.06.035
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.cc1z9nsq
title: CCDC 1826544: Experimental Crystal Structure Determination

description: Related Article: Nicolay N. Golovnev, Maxim S. Molokeev, Irina V. Sterkhova, Maxim K. Lesnikov|2018|J.Mol.Struct.|1171|488|doi:10.1016/j.molstruc.2018.06.035
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.cc1zjdrn
title: CCDC 1833022: Experimental Crystal Structure Determination

description: Related Article: Atash V. Gurbanov, Susanta Hazra, Abel M. Maharramov, Fedor I. Zubkov, Firudin I. Guseinov, Armando J.L. Pombeiro|2018|J.Organomet.Chem.|869|48|doi:10.1016/j.jorganchem.2018.05.025
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.cc1zr9bc
title: CCDC 1839643: Experimental Crystal Structure Determination

description: Related Article: Atash V. Gurbanov, Susanta Hazra, Abel M. Maharramov, Fedor I. Zubkov, Firudin I. Guseinov, Armando J.L. Pombeiro|2018|J.Organomet.Chem.|869|48|doi:10.1016/j.jorganchem.2018.05.025
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.cc1zr9cd
title: CCDC 1839644: Experimental Crystal Structure Determination

description: Related Article: Atash V. Gurbanov, Susanta Hazra, Abel M. Maharramov, Fedor I. Zubkov, Firudin I. Guseinov, Armando J.L. Pombeiro|2018|J.Organomet.Chem.|869|48|doi:10.1016/j.jorganchem.2018.05.025
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: 10.18169/papdeottx00765
title: Isolierbuchse mit verzahntem Zentrierbund
DOI: 10.18169/papdeottx00766
title: Low Cost Image Transmission Methodology in a C Arm X-Ray System
DOI: 10.18169/papdeottx00767
title: Sensornetzwerk zur Bestimmung der Seiten- und Scherwindsituation an einer Start- und Landebahn
DOI: 10.18169/papdeottx00768
title: Autonomer Roboter zur Sprengstoff- und Drogensuche
DOI: 10.18169/papdeottx00769
title: Optimierte Sortierung von Sendungen unter Beruecksichtigung der Eingabereihenfolge
DOI: 10.18169/papdeottx00770
title: Methode zur Erstellung und Verschickung postalischer Nachrichten
DOI: 10.18169/papdeottx00771
title: Messverfahren fuer Carbontransfer
DOI: 10.18169/papdeottx00772
title: Berippung von Aussengehaeuse und/oder Innengehaeusen von Teilturbinen zur Verbesserung der Durchstroemung
DOI: 10.18169/papdeottx00773
title: Rekonstruktionsverfahren fuer ein nicht zentrisch gelegenes Messfeld bei einem C-Bogengeraet
DOI: 10.21220/gaww-m696
title: Associated dataset: Impacts of Atmospheric Nitrogen Deposition and Coastal Nitrogen Fluxes on Oxygen Concentrations in Chesapeake Bay
DOI: 10.5281/zenodo.1287242
title: Human Recql5 Helicase; A Target Enabling Package

description: RECQL5 is a member of the RecQ family of helicase which have important functions in DNA repair pathways and maintenance of genome integrity. RECQL5 has recently been identified as a synthetic lethal candidate in various haematological malignancies and has been verified by knockdown to sensitize myeloproliferative neoplasms (MPN) to DNA damaging agents. In this TEP we have expressed purified and determined the first ever crystal structures of RECQL5, in both APO and ADP/Mg2+ bound forms which crystallize in two distinctly different conformations. In vitro DNA stimulated ATPase assays suitable for high throughput screening have been developed as well as lower throughput orthogonal assays to verify potential hits. A fragment screening campaign has been initiated and single fragment hit has identified a potential allosteric site that may be targeted to block the transition between conformations that it thought to be part of the helicase mechanism. Finally included as part of the package we present 3 validated RECQL5 binding nanobodies, one of which is a potent inhibitor of RECQL5 ATPase activity and is suitable for use as a tool reagent to investigate inhibition of RECQL5 and its complexes in vitro.
description: This document represents version 4 of the TEP datasheet and includes all updates on the project as of June 2018.  For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep.
DOI: 10.5281/zenodo.1287243
title: Human Set Domain Bifurcated 1 (Setdb1), Tudor Domain; A Target Enabling Package

description: SETDB1 is a H3K9 methyltransferase involved in transcriptional silencing with a catalytic SET domain and a triple Tudor domain containing a methyl-lysine binding site. SGC Toronto previously solved the apo structure of the Tudor domain (PDB code 3DLM). Amplification of SETDB1 in over 15% lung adenocarcinoma correlates with high mRNA and protein levels and its depletion in SETDB1-amplified cells reduces cancer growth in cell culture and nude mice models, whereas its overexpression increases tumour invasiveness (Rodriguez-Paredes et al. Oncogene 2014, Shah et al. Epigenetic Chromatin 2014). Several histone methyltransferases are known to have non-catalytic functions that might be alternative targeting strategies. For instance, recognition of H3K9 methylation by the ankyrin repeat of the methyltransferase GLP is required for efficient establishment of H3K9 methylation (Liu et al. Genes Dev. 2015). No catalytic domain inhibitor of SETDB1 has been reported to date. The goal of this TEP is to enable the discovery of potent, selective compounds targeting the Tudor domain of SETDB1.
description: This document represents version 4 of the TEP datasheet and includes all updates on the project as of June 2018.  For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep.
DOI: 10.5281/zenodo.1287246
title: Human Histone Deacetylase 6 (Hdac6); A Target Enabling Package

description: HDAC6 is a cytosolic deacetylase with diverse roles in cellular trafficking, autophagy and cell signalling. Specifically targeting the unique zinc-finger ubiquitin-binding domain (ZnF-UBD) of HDAC6 may be an attractive strategy in myeloma and lymphoma but no inhibitor has been reported to date. Presented here are 4 co-crystal structures of HDAC6 ZnF-UBD in complex with different compounds, and associated SPR, ITC and FP assays.
description: This document represents version 4 of the TEP datasheet and includes all updates on the project as of June 2018.  For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep.
DOI: 10.5281/zenodo.1287248
title: Human Alpha-Aminoadipic Semialdehyde Synthase (Aass); A Target Enabling Package

description: This work provides the early tools to develop substrate reduction inhibitors for a genetic childhood seizure disorder, with the hypothesis to target the enzyme (AASS) upstream of the defective gene (ALDH7A1) in the human lysine metabolic pathway. This TEP package includes recombinant human AASS purification protocols, structures of the AASS second domain in different states, in vitro assays to detect ligand binding (differential scanning fluorimetry) and enzyme activity (NADH formation) of human AASS, as well as initial chemical matters.
description: This document represents version 4 of the TEP datasheet and includes all updates on the project as of June 2018.  For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep.
DOI: 10.5517/ccdc.csd.cc13hvn3
title: CCDC 1028135: Experimental Crystal Structure Determination

description: Related Article: H. Andleeb, I. Khan, A. Bauzá, M.N. Tahir, J. Simpson, S. Hameed, A. Frontera|2018|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|74|816|doi:10.1107/S2053229618008355
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.cc13hw2k
title: CCDC 1028148: Experimental Crystal Structure Determination

description: Related Article: H. Andleeb, I. Khan, A. Bauzá, M.N. Tahir, J. Simpson, S. Hameed, A. Frontera|2018|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|74|816|doi:10.1107/S2053229618008355
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.cc13hw4m
title: CCDC 1028150: Experimental Crystal Structure Determination

description: Related Article: H. Andleeb, I. Khan, A. Bauzá, M.N. Tahir, J. Simpson, S. Hameed, A. Frontera|2018|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|74|816|doi:10.1107/S2053229618008355
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.cc1q00h7
title: CCDC 1578938: Experimental Crystal Structure Determination

description: Related Article: H. Andleeb, I. Khan, A. Bauzá, M.N. Tahir, J. Simpson, S. Hameed, A. Frontera|2018|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|74|816|doi:10.1107/S2053229618008355
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.cc1q00j8
title: CCDC 1578939: Experimental Crystal Structure Determination

description: Related Article: H. Andleeb, I. Khan, A. Bauzá, M.N. Tahir, J. Simpson, S. Hameed, A. Frontera|2018|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|74|816|doi:10.1107/S2053229618008355
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.cc1z06x3
title: CCDC 1817465: Experimental Crystal Structure Determination

description: Related Article: Elias Picazo,  Sarah M. Anthony,  Maude Giroud,  Adam Simon,  Margeaux A. Miller,  K. N. Houk,  Neil K. Garg|2018|J.Am.Chem.Soc.|140|7605|doi:10.1021/jacs.8b02875
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.cc1zr9df
title: CCDC 1839645: Experimental Crystal Structure Determination

description: Related Article: Atash V. Gurbanov, Susanta Hazra, Abel M. Maharramov, Fedor I. Zubkov, Firudin I. Guseinov, Armando J.L. Pombeiro|2018|J.Organomet.Chem.|869|48|doi:10.1016/j.jorganchem.2018.05.025
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: 10.18169/papdeottx00774
title: Rekonstruktionsverfahren fuer ein erweitertes Messfeld bei einem C-Bogengeraet
DOI: 10.18169/papdeottx00775
title: Materialoptermierter Flachanschluss/Nema Erdanschluss
DOI: 10.18169/papdeottx00776
title: Flexible Blockierungsfunktion eines Security-Tokens
DOI: 10.18169/papdeottx00777
title: Aufwandsangleichung der Addition von Punkten auf elliptischen Kurven der Charakteristik p, p prim, p&gt;3
DOI: 10.18169/papdeottx00778
title: On/Off curves in chart in WebSDK Framework
DOI: 10.18169/papdeottx00779
title: Verdrehsicheres GIL im Stahlrohr
DOI: 10.18169/papdeottx00780
title: Anpassung und Messung von Schichtpositionen fuer bereits abgeschlossene Messschritte
DOI: 10.18169/papdeottx00781
title: Modified Line Noise Correction (LNC) for X-ray Detectors with Inhomogeneous Exposure Conditions
DOI: 10.18169/papdeottx00782
title: Effiziente Kollisionsverhinderung beweglicher Teile einer Angiographieanlage
DOI: 10.5281/zenodo.1287247
title: Plasmodium Bromodomain Pfbdp4; A Target Enabling Package

description: There are 8 bromodomain-containing proteins in each annotated Plasmodium genome, with only one containing dual bromodomains (BRDs) – i.e. a total of 9 BRDs. In collaboration with SGC Oxford, we have expressed, purified and crystallized the BRDs in PfBDP1, PfBDP3, PfBDP4 (namely PfBDP4B) and PfGCN5. By screening all four against a focused BRD inhibitor library (SGC Oxford) using the DSF assay, we identified a small number of hits that were subsequently validated and quantitatively assessed using ITC. Two similar compounds with the dihydropteridinone scaffold, namely BI2536 and BI6727, stood out as potent inhibitors of PfBDP4B (both with Kd below 200 nM). We further collaborated with U of Melbourne to test them against Pf3D7 and found them capable of inhibiting blood stage development at sub-micromolar concentrations. Analysis of the co-structure of PfBDP4B+BI2536 suggests the possibility of increasing the potency and selectivity of inhibition.
description: This document represents version 4 of the TEP datasheet and includes all updates on the project as of June 2018.  For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep.
DOI: 10.5281/zenodo.1287249
title: Human Cyclin-Dependent Kinase 12 (Cdk12), Kinase Domain; A Target Enabling Package

description: Cyclin-dependent kinase 12 (CDK12) phosphorylates RNA Pol II C-terminal domain (CTD) to promote transcriptional elongation of large DNA damage response genes. CDK12 is frequently mutated or amplified in cancer and its loss sensitises cells to DNA damage. Here we present 3 crystal structures of the human CDK12/CycK complex including apo, AMP-PNP and covalent inhibitor complexes. Kinase assays compare domain truncations and report the Km values for substrate. THZ531 is presented as a potent and selective inhibitor of CDK12 with nanomolar activity in leukemic cell lines.
description: This document represents version 4 of the TEP datasheet and includes all updates on the project as of June 2018.  For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep.
DOI: 10.18169/papdeottx00783
title: Dreidimensionale Lokalisation des Zentralstrahls eines C-Bogen-Systems
DOI: 10.18169/papdeottx00784
title: Visibility of Time Synchronization Accuracy in Industrial Network Management System
DOI: 10.18169/papdeottx00785
title: Bleiglassbrille mit polarisierenden Stereo-Glaesern
DOI: 10.18169/papdeottx00786
title: Skalierbare Ueberblicksanzeige ueber Ereignisse in einem Energiesystem
DOI: 10.18169/papdeottx00787
title: Optische Anzeige des eingestellten Roentgenstrahlengangs oder von roentgenstrahlenfreien Bereichen bei Angiographiesystemen und Computertomographen
DOI: 10.18169/papdeottx00788
title: Visuelle Abschirmung des Patienten fuer schnelle C-Arm Rotationen
DOI: 10.18169/papdeottx00789
title: 2D/3D Composing Verfahren
DOI: 10.18169/papdeottx00790
title: Verfahren zur vereinfachten Anzeige von bevorzugten Positionierungen von mehreren Systemkomponenten zueinander im 3-dimensionalen Raum zum Einsatz in medizinischen Anlagen zur Diagnose oder Therapie
DOI: 10.5281/zenodo.1287250
title: Human Dna Cross-Link Repair 1A (Dclre1A. Snm1A); A Target Enabling Package

description: Cancer cells experience genomic instability, probably through a combination of excessive replicative activity and the loss of function of checkpoint and DNA repair pathways that may have contributed to the oncogenic transformation. Chemotherapy by DNA-damaging agents such as cisplatin and nitrogen mustards create DNA interstrand crosslinks (ICL), which can lead to double-strand breaks and cell death when the cells replicate their DNA. Genotoxic drugs are counteracted by the cell’s DNA damage response. Hence, it is expected that inhibiting DNA repair proteins would sensitise cells to chemotherapy.<br>
Here we address an enzyme that participates in the repair of ICLs, DCLRE1A. The TEP includes expression clones and methods for producing the catalytic domain and high-throughput activity assays. Furthermore, we provide a crystallization system that generates thousands of reproducible crystals that allow soaking of small-molecule ligands. We provide crystal structures of several small molecule fragments and inhibitors, opening the way to development of more potent and selective inhibitors.
description: This document represents version 4 of the TEP datasheet and includes all updates on the project as of June 2018.  For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep.