MDBind 5bs0

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-A0066P

Description

10 ns simulation of 5bs0 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Molecular system

Starting structure: 5BS0PDB 5BS0(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: 12,801 atoms

Sequences

Sequence 1Protein · 275 residues

GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQKMEPRAP WIEQEGPEYW DQETRNMKAH SQTDRANLGT LRGYYNQSED GSHTIQIMYG CDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAV HAAEQRRVYL EGRCVDGLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT LRCWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP SGEEQRYTCH VQHEGLPKPL TLRWP

Sequence 2Protein · 100 residues

MIQRTPKIQV YSRHPAENGK SNFLNCYVSG FHPSDIEVDL LKNGERIEKV EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA CRVNHVTLSQ PKIVKWDRDM

Sequence 3Protein · 197 residues

AQEVTQIPAA LSVPEGENLV LNCSFTDSAI YNLQWFRQDP GKGLTSLLYV RPYQREQTSG RLNASLDKSS GRSTLYIAAS QPGDSATYLC AVRPGGAGPF FVVFGKGTKL SVIPNIQNPD PAVYQLRDSK SSDKSVCLFT DFDSQTNVSQ SKDSDVYITD KCVLDMRSMD FKSNSAVAWS NKSDFACANA FNNSIIP

Sequence 4Protein · 241 residues

AGVTQTPRYL IKTRGQQVTL SCSPISGHRS VSWYQQTPGQ GLQFLFEYFS ETQRNKGNFP GRFSGRQFSN SRSEMNVSTL ELGDSALYLC ASSFNMATGQ YFGPGTRLTV TEDLKNVFPP EVAVFEPSEA EISHTQKATL VCLATGFYPD HVELSWWVNG KEVHSGVCTD PQPLKEQPAL NDSRYALSSR LRVSATFWQD PRNHFRCQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D

Experiments

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

Files

30 files · 192 MB

All files192 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