SARS-CoV-2 spike receptor binding domain bound with MACR 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: 198.55 ns
Frames: 19,856
Composition: Molecules of interest
ACE2, RBDProtein · 2 chains12,580 atoms790 residues
Environment
Anions 1Ions
Total12,582 atoms792 residues
Box dimensions: Triclinic
a12.346nm
b11.64nm
c10.081nm

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 · 193 residues

NLCPFGEVFN ATKFPSVYAW ERKKISNCVA DYSVLYNSTF FSTFKCYGVS ATKLNDLCFS NVYADSFVVK GDDVRQIAPG QTGVIADYNY KLPDDFMGCV LAWNTRNIDA TSTGNYNYKY RLFRKSNLKP FERDISTEIY QAGSTPCNGV EGFNCYFPLQ SYGFQPTNGV GYQPYRVVVL SFELLNAPTV CGP

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

Description

Molecular system

Sequences

Experiments

Files

Contributors