SARS-CoV-2 spike receptor binding domain bound with FERR ACE2 (REAL)

Molecular system

Starting structure: 6VW1PDB 6VW1(opens in a new tab)
Engine: GROMACS 2019.1
Method: Classical MD
Ensemble: NPT
Temperature: 310 K
Timestep: 2 fs
Length: 189.97 ns
Frames: 18,998
Composition: Molecules of interest
ACE2, RBDProtein · 2 chains12,575 atoms791 residues
Environment
Anions 1Ions
Total12,577 atoms793 residues
Box dimensions: Triclinic
a12.513nm
b11.797nm
c10.217nm

Sequences

Sequence 1Protein · 597 residues

STTEDLAKKF LDDFNSEAEN LSHQSSLASW EYNTNISDEN VQKMDEAGAK WSDFYEKQSK LAKNFSLEEI HNDTVKLQLQ ILQQSGSPVL SEDKSKRLNS ILNAMSTIYS TGKVCKPNNP QECLLLEPGL DNIMGTSKDY NERLWAWEGW RAEVGKQLRP LYEEYVVLKN EMARGYHYED YGDYWRRDYE TEGSPDLEYS RDQLIKDVER IFAEIKPLYE QLHAYVRTKL MDTYPFHISP TGCLPAHLLG DMWGRFWTNL YPLTVPFGQK PNIDVTDAML NQNWDAKRIF KEAEKFFVSI GLPNMTEGFW NNSMLTDPGD GRKVVCHPTA WDLGKGDFRI KMCTKVTMED FLTAHHEMGH IQYDMAYASQ PYLLRNGANE GFHEAVGEVM SLSVATPKHL KTMGLLSSDF LEDNETEINF LFKQALNIVG TLPFTYMLEK WRWMVFKGEI PKEEWMKKWW EMKRKIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIFEFQFHEA LCRIAKHDGP LHKCDISNST DAGEKLHQML SVGKSQPWTS VLKDFVGSKN MDVGPLLRYF EPLYTWLTEQ NRKSFVGWNT DWSPYAD

Sequence 2Protein · 194 residues

NLCPFGEVFN ATRFASVYAW NRKRISNCVA DYSVLYNSAS FSTFKCYGVS PTKLNDLCFT NVYADSFVIR GDEVRQIAPG QTGKIADYNY KLPDDFTGCV IAWNSNNLDS KVGGNYNYLY RLFRKSNLKP FERDISTEIY QAGSTPCNGV EGFNCYFPLQ SYGFQPTNGV GYQPYRVVVL SFELLHAPAT VCGP

Run	Outputs
replica 1	Trajectory Analyses

Files

31 files · 3.5 GB

All files3.5 GB

average.pdbPDB
firstFrame.pdbPDB
structure.pdbPDB
trajectory.xtcXTC
noelem.pdbPDB
pocket_01.pdbPDB
pocket_10.pdbPDB
pocket_02.pdbPDB
pocket_03.pdbPDB
pocket_04.pdbPDB

SARS-CoV-2 spike receptor binding domain bound with FERR ACE2 (REAL)

Description

Molecular system

Sequences

Experiments

Files

Contributors