MDBind 4mnq 2

Pierre-yves Libouban,Pascal Bonnet,Samia Aci-Sèche

Created 20 Feb 2026Updated 29 Jun 2026This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License

MD-A007GV

Description

10 ns simulation of 4mnq pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Molecular system

Starting structure: 4MNQPDB 4MNQ(opens in a new tab)
Program: Amber 20
Force field: Amber ff14SB, GAFF
Water model: TIP3P
Method: Classical MD
Timestep: 2 fs
Frames: 500
Size: 12,929 atoms

Sequences

Sequence 1Protein · 276 residues

GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG CDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA HVAEQLRAYL EGTCVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT LRCWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP SGQEQRYTCH VQHEGLPKPL TLRWEP

Sequence 2Protein · 100 residues

MIQRTPKIQV YSRHPAENGK SNFLNCYVSG FHPSDIEVDL LKNGERIEKV EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA CRVNHVTLSQ PKIVKWDRDM

Sequence 3Protein · 200 residues

IQVEQSPPDL ILQEGANSTL RCNFSDSVNN LWWFHQNPWG QLINLFYIPS GTKQNGRLSA TTVATERYSL LYISSSQTTD SGVYFCAVDS ATALPYGYIF GTGTRLKVLA NIQNPDPAVY QLRDSKSSDK SVCLFTDFDS QTNVSQSKDS DVYITDKCVL DMRSMDFKSN SAVAWSNKSD FACANAFNNS IIPEDTFFPS

Sequence 4Protein · 240 residues

AGVTQTPKFQ VLKTGQSMTL QCAQDMNHEY MSWYRQDPGM GLRLIHYSIH PEYTDQGEVP NGYNVSRSTT EDFPLRLLSA APSQTSVYFC ASSYQGTEAF FGQGTRLTVV EDLNKVFPPE VAVFEPSEAE ISHTQKATLV CLATGFYPDH VELSWWVNGK EVHSGVCTDP QPLKEQPALN DSRYALSSRL RVSATFWQDP RNHFRCQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRAD

Experiments

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

Files

28 files · 190 MB

All files190 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