BANAL-52-103-CoV RBD and Human ACE2 complex

Open

Sarah Temmam;Khamsing Vongphayloth;Eduard Baquero;Sandie Munier;Massimiliano Bonomi;

MD-A001UW

Created: 17 Jul 2023
License: This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License (opens in a new tab)

Description

COVID-19 MD simulation without water residues

Force field: CHARMM36mTIP3P
Engine: GROMACS 2020.4
Method: Classical MD
Ensemble: NVT
Temperature: 300 K
Timestep: 2 fs
Length: 1,000 ns
Frames: 10,001
Composition: Molecules of interest
ProteinProtein · 2 chains12,498 atoms791 residues
Total12,498 atoms791 residues
Box dimensions: Triclinic

Sequences

Sequence 1Protein · 597 residues

STIEEQAKTF LDKFNHEAED LFYQSSLASW NYNTNITEEN VQNMNNAGDK WSAFLKEQST LAQMYPLQEI QNLTVKLQLQ ALQQNGSSVL SEDKSKRLNT ILNTMSTIYS TGKVCNPDNP QECLLLEPGL NEIMANSLDY NERLWAWESW RSEVGKQLRP LYEEYVVLKN EMARANHYED YGDYWRGDYE VNGVDGYDYS RGQLIEDVEH TFEEIKPLYE HLHAYVRAKL MNAYPSYISP IGCLPAHLLG DMWGRFWTNL YSLTVPFGQK PNIDVTDAMV DQAWDAQRIF KEAEKFFVSV GLPNMTQGFW ENSMLTDPGN VQKAVCHPTA WDLGKGDFRI LMCTKVTMDD FLTAHHEMGH IQYDMAYAAQ PFLLRNGANE GFHEAVGEIM SLSAATPKHL KSIGLLSPDF QEDNETEINF LLKQALTIVG TLPFTYMLEK WRWMVFKGEI PKDQWMKKWW EMKREIVGVV EPVPHDETYC DPASLFHVSN DYSFIRYYTR TLYQFQFQEA LCQAAKHEGP LHKCDISNST EAGQKLFNML RLGKSEPWTL ALENVVGAKN MNVRPLLNYF EPLFTWLKDQ NKNSFVGWST DWSPYAD

Sequence 2Protein · 194 residues

TNLCPFGEVF NATTFASVYA WNRKRISNCV ADYSVLYNST SFSTFKCYGV SPTKLNDLCF TNVYADSFVV RGDEVRQIAP GQTGKIADYN YKLPDDFTGC VIAWNSNNLD SKVGGNYNYL YRLFRKSNLK PFERDISTEI YQAGSTPCNG VEGFNCYFPL QSYGFHPTNG VGYQPYRVVV LSFELLNAPA TVCG

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

Files

30 files · 5.5 GB

All files5.5 GB

average.pdbPDB
firstFrame.pdbPDB
pocket_01.pdbPDB
pocket_10.pdbPDB
pocket_02.pdbPDB
pocket_03.pdbPDB
pocket_04.pdbPDB
pocket_05.pdbPDB
pocket_06.pdbPDB
pocket_07.pdbPDB

Contributors

Research groups: Institut Pasteur, Structural Bioinformatics Unit