Bat-SARSr-CoV RATG13 spike receptor binding domain bound with Rhinolophus Affinis ACE2

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: 200 ns
Frames: 20,001
Composition: Molecules of interest
ACE2, RBDProtein · 2 chains12,584 atoms791 residues
Environment
Anions 1Ions
Total12,586 atoms793 residues
Box dimensions: Triclinic
a11.332nm
b11.332nm
c11.332nm

Sequences

Sequence 1Protein · 597 residues

STTEDRAKIF LDNFNHEAED LSYQSSLASW EYNTNISDEN VQKMDEAGAK WSAFYEEQSK LAKNYPLEEI QTVTVKLQLQ ILQQSGSPVL SEDKSKRLNS ILNAMSTIYS TGKVCKPNNP QECLLLEPGL DNIMGTSKDY SERLWAWEGW RAEVGKQLRP LYEEYVVLKN EMARGYHYED YGDYWRRDYE TEESPGPGYS RDQLMKDVER IFTEIKPLYE HLHAYVRTKL MDTYPFHISP TGCLPAHLLG DMWGRFWTNL YPLTVPFGQK PNIDVTDAML NQGWDADRVF KEAEKFFVSV GLPNMTEGFW NNSMLTEPGD GRKVVCHPTA WDLGKDDFRI KMCTKVTMED FLTAHHEMGH IQYDMDRASQ PYLLRNGANE GFHEAVGEVM SLSVATPKHL KTMGLLSPDF REDNETEINF LLKQALNIVG TLPFTYMLEK WRWMVFKGEI PKEEWMKKWW EMKRDIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIFEFQFHEA LCRIAQHDGP LHKCDISNST DAGKKLHQML SVGKSQPWTV TLKDIVDSRN MDVGPLLRYF EPLYTWLQEQ NRKSHVGWNT DWSPYAD

Sequence 2Protein · 194 residues

NLCPFGEVFN ATTFASVYAW NRKRISNCVA DYSVLYNSTS FSTFKCYGVS PTKLNDLCFT NVYADSFVIT GDEVRQIAPG QTGKIADYNY KLPDDFTGCV IAWNSKHIDA KEGGNFNYLY RLFRKANLKP FERDISTEIY QAGSKPCNGQ TGLNCYYPLY RYGFYPTDGV GHQPYRVVVL SFELLNAPAT VCGP

Run	Outputs
replica 1	Trajectory Analyses

Files

27 files · 3.7 GB

All files3.7 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

Bat-SARSr-CoV RATG13 spike receptor binding domain bound with Rhinolophus Affinis ACE2

Description

Molecular system

Sequences

Experiments

Files

Contributors