SARS-CoV-2 spike receptor binding domain bound with MACR 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: 200 ns
Frames: 20,001
Composition: Molecules of interest
ACE2, RBDProtein · 2 chains12,588 atoms791 residues
Environment
Anions 1Ions
Total12,590 atoms793 residues
Box dimensions: Triclinic
a11.43nm
b11.43nm
c11.43nm

Sequences

Sequence 1Protein · 597 residues

STTEDEAKKF LDKFNSKAED LSYESSLASW DYNTNISDEN VQKMDEAGAK WSAFYEEQSK LAKNYPLEEI QNDTVKRQLQ ILQQSGSPVL SEDKSKRLNS ILNAMSTIYS TGKVCKPNNP QECLLLEPGL DNIMGTSKDY NERLWAWEGW RAEVGKQLRP LYEEYVVLKN EMARGYHYED YGDYWRRDYE TEESSGPGYS RDQLMKDVDR IFTEIKPLYE HLHAYVRAKL MDTYPLHISP TGCLPAHLLG DMWGRFWTNL YPLTVPFGQK PNIDVTDAML NQGWDANRIF KEAEKFFVSV SLPKMTEGFW NKSMLTEPGD GRKVVCHPTA WDLGKGDFRI KMCTKVTMED FLTAHHEMGH IQYDMAYASQ PYLLRNGANE GFHEAVGEVM SLSVATPKHL KTMGLLSPDF REDDETEINF LLKQALNIVG TLPFTYMLEK WRWMVFKGEI PKEEWMKKWW EMKREIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIFEFQFHEA LCRIAQHNGP LHKCDISNST DAGKKLHQML SVGKSQAWTK TLEDIVDSRN MDVGPLLRYF KPLYTWLQEQ NRKSYVGWNT 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

29 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

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

Description

Molecular system

Sequences

Experiments

Files

Contributors