MDBind 2hrp

Molecular system

Starting structure: 2HRPPDB 2HRP(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 chains6,620 atoms441 residues
OtherOther165 atoms
Total6,785 atoms442 residues
Box dimensions: a8.932nm
b8.485nm
c8.637nm

Sequences

Sequence 1Protein · 215 residues

DTVLTQSPAS LAVSLGQRAT ISCRASESVD YYGKSFMNWF QQKPGQPPKL LIYAASNQGS GVPARFSGSG SGTDFSLHIH PMEEDDSAMY FCQQSKEVPW TFGGGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVCFL NNFYPKDINV KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTCEA THKTSTSPIV KSFNR

Sequence 2Protein · 226 residues

DVQLVESGGG LVQPGGSRKL SCAASGFTFM RFGMHWVRQA PEKGLEWVAY ISSGSSTIYY ADTVKGRFTI SRDNPKNTLF LQMTSLRSED TALYYCARSG GIERYDGTYY VMDYWGQGTS VTVSSAKTTP PSVYPLAPGS AAQTNSMVTL GCLVKGYFPE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSPR PSETVTCNVA HPASSTKVDK KIVPRD

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

32 files · 113 MB

All files113 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