MDBind 5aqj 2

Molecular system

Starting structure: 5AQJPDB 5AQJ(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 chains7,762 atoms493 residues
OtherOther17 atoms
Total7,779 atoms494 residues
Box dimensions: a8.998nm
b8.1nm
c10.283nm

Sequences

Sequence 1Protein · 382 residues

SMSKGPAVGI DLGTTYSCVG VFQHGKVEII ANDQGNRTTP SYVAFTDTER LIGDAAKNQV AMNPTNTVFD AKRLIGRRFD DAVVQSDMKH WPFMVVNDAG RPKVQVEYKG ETKSFYPEEV SSMVLTKMKE IAEAYLGKTV TNAVVTVPAY FNDSQRQATK DAGTIAGLNV LRIINEPTAA AIAYGLDKKV GAERNVLIFD LGGGTFDVSI LTIEDGIFEV KSTAGDTHLG GEDFDNRMVN HFIAEFKRKH KKDISENKRA VRRLRTACER AKRTLSSSTQ ASIEIDSLYE GIDFYTSITR ARFEELNADL FRGTLDPVEK ALRDAKLDKS QIHDIVLVGG STRIPKIQKL LQDFFNGKEL NKSINPDEAV AYGAAVQAAI LS

Sequence 2Protein · 111 residues

SNSPQEEVEL KKLKHLEKSV EKIADQLEEL NKELTGIQQG FLPKDLQAEA LCKLDRRVKA TIEQFMKILE EIDTLILPEN FKDSRLKRKG LVKKVQAFLA ECDTVEQNIC Q

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

35 files · 136 MB

All files136 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