MDBind 3hfz

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

Created 24 Feb 2026Updated 29 Jun 2026This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License

MD-A0067X

Description

10 ns simulation of 3hfz pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Molecular system

Starting structure: 3HFZPDB 3HFZ(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: 33,040 atoms

Sequences

Sequence 1Protein · 266 residues

RVDVSLPGAS LFSGGLHPIT LMERELVEIF RALGYQAVEG PEVESEFFNF DALNIPEHHP ARDMWDTFWL TGEGFRLEGP LGEEVEGRLL LRTHTSPMQV RYMVAHTPPF RIVVPGRVFR FEQTDATHEA VFHQLEGLVV GEGIAMAHLK GAIYELAQAL FGPDSKVRFQ PVYFPFVEPG AQFAVWWPEG GKWLELGGAG MVHPKVFQAV DAYRERLGLP PAYRGVTGFA FGLGVERLAM LRYGIPDIRY FFGGRLKFLE QFKGVL

Sequence 2Protein · 785 residues

MRVPFSWLKA YVPELESPEV LEERLAGLGF ETDRIERVFP IPRGVVFARV LEAHPIPGTR LKRLVLDAGR TVEVVSGAEN ARKGIGVALA LPGTELPGLG QKVGERVIQG VRSFGMALSP RELGVGEYGG GLLEFPEDAL PPGTPLSEAW PEEVVLDLEV TPNRPDALGL LGLARDLHAL GYALVEPEAA LKAEALPLPF ALKVEDPEGA PHFTLGYAFG LRVAPSPLWM QRALFAAGMR PINNVVDVTN YVMLERAQPM HAFDLRFVGE GIAVRRAREG ERLKTLDGVE RTLHPEDLVI AGWRGEESFP LGLAGVMGGA ESEVREDTEA IALEVACFDP VSIRKTARRH GLRTEASHRF ERGVDPLGQV PAQRRALSLL QALAGARVAE ALLEAGSPKP PEAIPFRPEY ANRLLGTSYP EAEQIAILKR LGCRVEGEGP TYRVTPPSHR LDLRLEEDLV EEVARIQGYE TIPLALPAFF PAPDNRGVEA PYRKEQRLRE VLSGLGFQEV YTYSFMDPED ARRFRLDPPR LLLLNPLAPE KAALRTHLFP GLVRVLKENL DLDRPERALL FEVGRVFRER EETHLAGLLF GEGVGLPWAK ERLSGYFLLK GYLEALFARL GLAFRVEAQA FPFLHPGVSG RVLVEGEEVG FLGALHPEIA QELELPPVHL FELRLPLPDK PLAFQDPSRH PAAFRDLAVV VPAPTPYGEV EALVREAAGP YLESLALFDL YQGPPLPEGH KSLAFHLRFR HPKRTLRDEE VEEAVSRVAE ALRARGFGLR GLDTP

Experiments

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

Files

30 files · 505 MB

All files505 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