MDBind 4ov5 | MDRepo

Description

10 ns simulation of 4ov5 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Molecular system

Starting structure: 4OV5PDB 4OV5(opens in a new tab)
Force field: Amber ff14SB, GAFFTIP3P
Engine: Amber 20
Method: Classical MD
Timestep: 2 fs
Frames: 500
Composition: Molecules of interest
ProteinProtein · 2 chains5,932 atoms369 residues
OtherOther225 atoms
Total6,157 atoms370 residues
Box dimensions: a9.169nm
b7.511nm
c8.98nm

Sequences

Sequence 1Protein · 180 residues

EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP NVLICFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP FLPSTEDVYD CRVEHWGLDE PLLKHWEFDA

Sequence 2Protein · 189 residues

DTRPRFLWQL KFECHFFNGT ERVRLLERCI YNQEESVRFD SDVGEYRAVT ELGRPDAEYW NSQKDLLEQR RAAVDTYCRH NYGVGESFTV QRRVEPKVTV YPSKTQPLQH HNLLVCSVSG FYPGSIEVRW FRNGQEEKAG VVSTGLIQNG DWTFQTLVML ETVPRSGEVY TCQVEHPSVT SPLTVEWRA

Experiments

Run	Outputs
replica 1	Trajectory Analyses
replica 2	Trajectory Analyses
replica 3

Files

36 files · 101 MB

All files101 MB

trajectory.binBIN
pca_trajectory_01.binBIN
pca_trajectory_02.binBIN
pca_trajectory_03.binBIN
pca_trajectory_04.binBIN
pca_trajectory_05.binBIN
pca_trajectory_06.binBIN
pca_trajectory_07.binBIN
pca_trajectory_08.binBIN
pca_trajectory_09.binBIN

Contributors

Research groups: Institute of Organic and Analytical chemistry, Orleans, FranceJanssen/Johnson & Johnson
Contact: For any questions please send a mail to plibouba@its.jnj.com