Published 2024
| Version v1
Dataset
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Transport and inhibition of the sphingosine-1-phosphate exporter SPNS2
Authors/Creators
- Li, Huanyu Z. (Researcher)1
- Pike, Ashley C. W. (Researcher)1
- Chang, Yung-Ning (Researcher)2
-
Prakaash, Dheeraj
(Researcher)3
- Gelova, Zuzana (Researcher)4
- Stanka, Josefina (Researcher)5
- Moreau, Christophe (Researcher)1
- Scott, Hannah C. (Researcher)1, 6
- Wunder, Frank (Researcher)5
- Wolf, Gernot (Researcher)4
- et al. Show all 27 authors
Authors/Creators
- Li, Huanyu Z. (Researcher)1
- Pike, Ashley C. W. (Researcher)1
- Chang, Yung-Ning (Researcher)2
-
Prakaash, Dheeraj
(Researcher)3
- Gelova, Zuzana (Researcher)4
- Stanka, Josefina (Researcher)5
- Moreau, Christophe (Researcher)1
- Scott, Hannah C. (Researcher)1, 6
- Wunder, Frank (Researcher)5
- Wolf, Gernot (Researcher)4
- Scacioc, Andreea (Researcher)1
- McKinley, Gavin (Researcher)1
- Batoulis, Helena (Researcher)5
- Mukhopadhyay, Shubhashish (Researcher)1
- Garofoli, Andrea (Researcher)4
- Pinto-Fernández, Adán (Researcher)1, 6
- Kessler, Benedikt M. (Researcher)1, 6
- Burgess-Brown, Nicola A. (Researcher)1
- Štefanić, Saša (Researcher)7
- Wiedmer, Tabea (Researcher)4
- Dürr, Katharina L. (Supervisor)1
- Puetter, Vera (Supervisor)2
- Ehrmann, Alexander (Supervisor)5
-
Khalid, Syma
(Supervisor)3
- Ingles-Prieto, Alvaro (Supervisor)4
- Superti-Furga, Giulio (Supervisor)4, 8
- Sauer, David B. (Supervisor)1
- 1. Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford, UK
- 2. Nuvisan ICB GmbH, Berlin, Germany
- 3. Department of Biochemistry, University of Oxford, Oxford, UK
- 4. CeMM Research Center for Molecular Medicine of the Austrian Academy of Sciences, Vienna, Austria
- 5. Bayer AG
- 6. Chinese Academy for Medical Sciences Oxford Institute, Nuffield Department of Medicine, University of Oxford, Oxford, UK
- 7. Nanobody Service Facility, University of Zurich, AgroVet-Strickhof, Eschikon, Switzerland
- 8. Center for Physiology and Pharmacology, Medical University of Vienna, Vienna, Austria
Description
This study by Huanyu et al., involves experiments and atomistic molecular dynamics simulations of the sphingosine-1 phosphate exporter SPNS2. The simulations of SPNS2 are conducted in 3 different conditions i.e. SPNS2 bound to a different substrate (S1P, FTY720-P, 33p) in each condition. This zip file contains the input files, parameters, and the initial and final structural states of all 5 production simulations performed for each condition.
Files
Huanyu_et_al_2024_SPNS2_MDsim_pdb_param_files.zip
Files
(37.1 MB)
| Name | Size | Download all |
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md5:744d9aeefc22dbe0cee0537007481a36
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Additional details
Funding
- Engineering and Physical Sciences Research Council
- HECBioSim: The UK High End Computing Consortium for Biomolecular Simulation EP/X035603
Dates
- Accepted
-
2024-11