MDBind 4wv6 1

10 ns simulation of 4wv6 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Molecular system

Starting structure: 4WV6PDB 4WV6(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 · 1 chain6,541 atoms426 residues
OtherOther180 atoms
Total6,721 atoms427 residues
Box dimensions: a7.025nm
b9.732nm
c10.424nm

Sequences

Sequence 1Protein · 426 residues

GTVNWSVDDI VKGINSSNVE NQLQATQAAR KLLSREKQPP IDNIIRAGLI PKFVSFLGRT DCSPIQFESA WALTNIASGT SEQTKAVVDG GAIPAFISLL ASPHAHISEQ AVWALGNIAG DGSVFRDLVI KYGAVDPLLA LLAVPDMSSL ACGYLRNLTW TLSNLCRNKN PAPPIDAVEQ ILPTLVRLLH HDDPEVLADT CWAISYLTDG PNERIGMVVK TGVVPQLVKL LGASELPIVT PALRAIGNIV TGTDEQTQVV IDAGALAVFP SLLTNPKTNI QKEATWTMSN ITAGRQDQIQ QVVNHGLVPF LVSVLSKADF KTQKEAVWAV TNYTSGGTVE QIVYLVHCGI IEPLMNLLTA KDTKIILVIL DAISNIFQAA EKLGETEKLS IMIEECGGLD KIEALQNHEN ESVYKASLSL IEKYFS

Run	Outputs
replica 1	Trajectory Analyses
replica 2	Trajectory Analyses
replica 3	Trajectory Analyses
replica 4	Trajectory Analyses
replica 5	Trajectory Analyses
replica 6	Trajectory Analyses
replica 7	Trajectory Analyses
replica 8	Trajectory Analyses
replica 9	Trajectory Analyses
replica 10	Trajectory Analyses

Files

30 files · 105 MB

All files105 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

Description

Molecular system

Sequences

Experiments

Files

Contributors