MDBind 1h26 2 | MDRepo

Description

10 ns simulation of 1h26 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Molecular system

Starting structure: 1H26PDB 1H26(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 chains9,037 atoms556 residues
OtherOther177 atoms
Total9,214 atoms557 residues
Box dimensions: a8.068nm
b9.815nm
c9.223nm

Sequences

Sequence 1Protein · 298 residues

SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLR

Sequence 2Protein · 258 residues

VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL NPPETLNL

Experiments

Run	Outputs
replica 1	Trajectory Analyses
replica 2	Trajectory Analyses
replica 3

Files

39 files · 161 MB

All files161 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