MDBind 1mfd

Molecular system

Starting structure: 1MFDPDB 1MFD(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 · 3 chains6,335 atoms424 residues
CarbohydratesCarbohydrate67 atoms1 residues
Total6,402 atoms425 residues
Box dimensions: a7.673nm
b8.982nm
c7.399nm

Sequences

Sequence 1Protein · 212 residues

QAVVTQESAL TTSPGETVTL TCRSSTGTVT SGNHANWVQE KPDHLFTGLI GDTNNRAPGV PARFSGSLIG DKAALTITGA QPEDEAIYFC ALWCNNHWIF GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVCTIT DFYPGVVTVD WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYSCQVTH EGHTVEKSLS RA

Sequence 2Protein · 133 residues

EVQVQQSGTV LARPGASVKM SCKASGYTFT NYWMHWIKQR PGQGLEWIGA IYPGNSATFY NHKFRAKTKL TAVTSTITAY MELSSLTNED SAVYYCTRGG HGYYGDYWGQ GASLTVSSAK TTPPSVYPLA PGS

Sequence 3Protein · 79 residues

MVTLGCLVKG YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT CNVAHPASST KVDKKIVPR

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

34 files · 114 MB

All files114 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