Published August 17, 2022
| Version v2
Dataset
Open
Dataset for in silico study of Exotoxin A - Elongation Factor 2 interaction
Creators
- 1. Shahid Beheshti University; University of Gothenburg
- 2. Shahid Beheshti University
- 3. University of Gothenburg
- 4. Karlstad University
Description
BPMD: Binding Pose Metadynamics simulations of ETA with 3 different ligands (NAD+,bTAD, and ADP-ribose).
ETA: 200 ns MD simulation trajectories for ETA with 3 different ligands (NAD+,bTAD, and ADP-ribose) in 3 replicas.
ETA_EF2_Complexes: 200 ns MD simulation trajectories exploring the interaction between ETA and EF2 with 3 different ligands (NAD+, bTAD, and ADP-ribose non-bonded) in 3 replicas with DTA715 or HIS715 containing eEF2.
ETA_EF2_ADP_ribose-Bonded: 200 ns MD simulation trajectories exploring the interaction between ETA and DTA715-containing eEF2 with ADP-ribose covalently bound to DTA715. 3 replicas.
Files
Files
(5.4 GB)
| Name | Size | Download all |
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md5:c2c3bbe20efc3d6f9ffc0898dde3c8c4
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287.8 MB | Download |
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md5:9939ab1e7bf16de66e5a46a476f6044e
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456.6 MB | Download |
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md5:642b2f18d22ee31b24dcd78067d8fc54
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4.0 GB | Download |
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md5:08bea4840ae0c5a911421cd9499831eb
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674.4 MB | Download |