MDBind 5aqv 2

Molecular system

Starting structure: 5AQVPDB 5AQV(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 chains7,748 atoms493 residues
OtherOther51 atoms
Total7,799 atoms494 residues
Box dimensions: a10.065nm
b7.936nm
c9.066nm

Sequences

Sequence 1Protein · 378 residues

GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF FNGKELNKSI NPDEAVAYGA AVQAAILS

Sequence 2Protein · 115 residues

GPLGSNSPQE EVELKKLKHL EKSVEKIADQ LEELNKELTG IQQGFLPKDL QAEALCKLDR RVKATIEQFM KILEEIDTLI LPENFKDSRL KRKGLVKKVQ AFLAECDTVE QNICQ

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

31 files · 125 MB

All files125 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