Published August 17, 2022 | Version v2
Dataset Open

Dataset for in silico study of Exotoxin A - Elongation Factor 2 interaction

Authors/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
md5:c2c3bbe20efc3d6f9ffc0898dde3c8c4
287.8 MB Download
md5:9939ab1e7bf16de66e5a46a476f6044e
456.6 MB Download
md5:642b2f18d22ee31b24dcd78067d8fc54
4.0 GB Download
md5:08bea4840ae0c5a911421cd9499831eb
674.4 MB Download